O=c1[nH]c(=O)n(-c2cc(Br)c(O)c(Br)c2)cc1Br	ZINC000001018000	IF	Annotated	Anodyne	 
c1ccc(COc2ccc(Oc3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)cc1	ZINC000001062839	IF	Annotated	Anodyne	 
COC[C@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O	ZINC000001320167	IF	Annotated	Mild	
Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)c(-n2cnnn2)c1	ZINC000001361507	IF	Annotated	Anodyne	
Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1	ZINC000001367327	IF	Annotated	Anodyne	 
Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCC3)ccc21	ZINC000001483781	IF	Annotated	Anodyne	
N[P@@](=O)(OCc1ccc([N+](=O)[O-])o1)N(CCBr)CCBr	ZINC000001487980	IF	Annotated	Reactive	 
Cc1nc(N2CCOCC2)c2c(C)c(C(=O)N3CCN(c4ccccn4)CC3)sc2n1	ZINC000010013097	IF	Annotated	Anodyne	 
C=CCNc1nc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cs1	ZINC000010135243	IF	Annotated	Mild	 
CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000100024093	IF	Annotated	Mild	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccn1	ZINC000100061635	IF	Annotated	Anodyne	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1cccnc1	ZINC000100061639	IF	Annotated	Anodyne	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccncc1	ZINC000100061644	IF	Annotated	Anodyne	
CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](CC(N)=O)(C3)C2	ZINC000100065656	IF	Annotated	Anodyne	
CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)NC1[C@H]2CC3C[C@H]1CC(CC(N)=O)(C3)C2	ZINC000100065659	IF	Annotated	Anodyne	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)cc2)n1	ZINC000100081924	IF	Annotated	Anodyne	 
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)cc2)n1	ZINC000100081928	IF	Annotated	Anodyne	 
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@H]4C3=O)cc2)n1	ZINC000100081934	IF	Annotated	Anodyne	 
N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2COC[C@H]21	ZINC000100082921	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)C(=O)C/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	ZINC000100089583	IF	Annotated	Mild	in-vitro
CC1=C[C@@H]2/C=C(\C)C[C@H](C)[C@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	ZINC000100090486	IF	Annotated	Anodyne	in-vitro
CC1=C[C@@H]2/C=C(\C)C[C@H](CO)C[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	ZINC000100090493	IF	Annotated	Anodyne	in-vitro
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccncc5)C[C@@H]3N4)cc2)cc1	ZINC000100105980	IF	Annotated	Anodyne	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)cc1	ZINC000100106141	IF	Annotated	Anodyne	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)cc1	ZINC000100106146	IF	Annotated	Anodyne	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)=N1	ZINC000100135190	IF	Annotated	Anodyne	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)=N1	ZINC000100135193	IF	Annotated	Anodyne	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)=N1	ZINC000100135199	IF	Annotated	Anodyne	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)=N1	ZINC000100135204	IF	Annotated	Anodyne	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4)ccc2N(C)[C@H]3CO)=N1	ZINC000100135210	IF	Annotated	Anodyne	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4)ccc2N(C)[C@H]3CO)=N1	ZINC000100135213	IF	Annotated	Anodyne	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@H]32)=N1	ZINC000100135219	IF	Annotated	Anodyne	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@H]32)=N1	ZINC000100135222	IF	Annotated	Anodyne	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@H]32)=N1	ZINC000100137630	IF	Annotated	Clean	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@H]32)=N1	ZINC000100137635	IF	Annotated	Clean	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	ZINC000100137640	IF	Annotated	Clean	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	ZINC000100137645	IF	Annotated	Clean	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	ZINC000100137652	IF	Annotated	Clean	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	ZINC000100137657	IF	Annotated	Clean	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1CCC	ZINC000100139697	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1CCC	ZINC000100139699	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NC2Cc3ccccc3C2)[C@@H]1CO	ZINC000100140149	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)N(CCC)[C@@H]21	ZINC000100140151	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccccc3)N(CCC)[C@@H]21	ZINC000100141351	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NCCc2ccccc2)[C@@H]1CO	ZINC000100141354	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NCc2ccccc2F)[C@@H]1CO	ZINC000100142167	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3F)N(CCC)[C@@H]21	ZINC000100142171	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@@H]21	ZINC000100142340	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2ccccc2Cl)[C@@H](C(=O)NCC)[C@@H]1CO	ZINC000100142344	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1CCC	ZINC000100142380	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC	ZINC000100142386	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1	ZINC000100143296	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1cccc(Cl)c1	ZINC000100143298	IF	Annotated	Anodyne	
COc1ccc(COC[C@@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1	ZINC000100264217	IF	Annotated	Anodyne	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)[C@H]1C(=O)c1cc2ccccc2o1	ZINC000100281902	IF	Annotated	Anodyne	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)[C@@H]1C(=O)c1cc2ccccc2o1	ZINC000100281906	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cccs1	ZINC000100286711	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cccs1	ZINC000100286716	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cccs1	ZINC000100286719	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cccs1	ZINC000100286720	IF	Annotated	Anodyne	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@@H]3O	ZINC000100306998	IF	Annotated	Mild	in-vitro
C=C1C[C@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@@H]3O	ZINC000100307003	IF	Annotated	Mild	in-vitro
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@@H]3O	ZINC000100307005	IF	Annotated	Mild	in-vitro
C=C1C[C@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@@H]3O	ZINC000100307008	IF	Annotated	Mild	in-vitro
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn2n1Cc1ccc(F)cc1	ZINC000100424722	IF	Annotated	Anodyne	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1	ZINC000100455372	IF	Annotated	Mild	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1	ZINC000100455376	IF	Annotated	Mild	
CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC	ZINC000100459922	IF	Annotated	Anodyne	
CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC	ZINC000100459928	IF	Annotated	Anodyne	
CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)CC(C)C)nsc2nc1=O	ZINC000100475285	IF	Annotated	Anodyne	 
O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	ZINC000100477198	IF	Annotated	Mild	 
O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2C=C[C@@H]1C2	ZINC000100477203	IF	Annotated	Mild	
COc1ccccc1NC(=O)CN1C(=O)/C(=N\NC(=O)c2ccccc2O)c2ccccc21	ZINC000100511079	IF	Annotated	Reactive	 
Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NN/C=C2\C=C(Cl)C=CC2=O)o1	ZINC000100524925	IF	Annotated	Reactive	 
COC1=C/C(=c2/nc3c(c4cc(OC)c(OC)cc24)=C(C)NN3c2ccccc2)C=CC1=O	ZINC000100537731	IF	Annotated	Mild	 
COC(=O)[C@H](C(C)=O)C1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O	ZINC000100563017	IF	Annotated	Mild	 
COC(=O)[C@@H](C(C)=O)C1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O	ZINC000100563021	IF	Annotated	Mild	 
CCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	ZINC000100565126	IF	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1	ZINC000100590738	IF	Annotated	Anodyne	 
COc1ccc(-n2c(SCC(=O)NCc3cccs3)nc3nncc-3c2O)cc1	ZINC000100615546	IF	Annotated	Anodyne	
CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@@](C)(=N)=O)n1	ZINC000100630888	IF	Annotated	Anodyne	
CC(C)[C@H](NC(=O)Cn1ccc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F	ZINC000100729416	IF	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)Cn1ccc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F	ZINC000100729419	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000100776807	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000100776809	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000100776811	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000100776813	IF	Annotated	Anodyne	in-man endogenous
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000100777821	IF	Annotated	Mild	in-man endogenous
C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000100777824	IF	Annotated	Mild	in-man endogenous
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000100777825	IF	Annotated	Mild	in-man endogenous
C=C([C@@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C	ZINC000100777827	IF	Annotated	Mild	in-man endogenous
CCCCS(=O)(=O)C[C@@]1(C)OO[C@H]2C[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@]2(C)O	ZINC000100836842	IF	Annotated	Reactive	 
CCN(CC)CCn1c2c(OC)c(O)ccc2c(=O)c2c(O)c(OC)c(OC)c(OC)c21	ZINC000100840974	IF	Annotated	Bother	
CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@H](CCl)C5)c1c4n23	ZINC000100849269	IF	Annotated	Unstable	 
COc1c(N2C[C@H]3[C@H](N)[C@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)C[C@@H](C(=O)O)C2=O	ZINC000100851415	IF	Annotated	Anodyne	
COc1c(N2C[C@H]3[C@H](N)[C@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)C[C@H](C(=O)O)C2=O	ZINC000100851418	IF	Annotated	Anodyne	
Cc1cc2c(cc1C)[n+]([O-])c1cc(/C=N/NC(=O)NCCc3ccccc3)ccc1[n+]2[O-]	ZINC000100897350	IF	Annotated	Reactive	
CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@@]12[C@@H](OC(C)=O)O3	ZINC000100899318	IF	Annotated	Anodyne	in-vitro
C[C@@H]1[C@@H]2C3=CC(N4CCN(C)CC4)=CC[C@H]3[C@H](Cc3ccc(N4CCN(C)CC4)cc32)N1C	ZINC000100931749	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2c[nH]ccc-2n1	ZINC000100935030	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CCN1Cc1cc2c[nH]ccc-2n1	ZINC000100935035	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2c[nH]ccc-2n1	ZINC000100935048	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H](C(=O)NNC(=O)c3cccs3)CC2)cc1	ZINC000100951907	IF	Annotated	Reactive	
COCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@H]13	ZINC000100956704	IF	Annotated	Anodyne	in-vivo
COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@@H]13	ZINC000100956712	IF	Annotated	Anodyne	
CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)O)cc4c5ccccc5nc3-4)nc2C1=O	ZINC000100981009	IF	Annotated	Mild	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1ccccc1	ZINC000101006311	IF	Annotated	Anodyne	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccoc1	ZINC000101007612	IF	Annotated	Anodyne	
Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(C4=Nc5ccccc5SC4)CC3)cc21	ZINC000101019630	IF	Annotated	Anodyne	
Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5s4)CC3)cc21	ZINC000101021649	IF	Annotated	Anodyne	
Cc1cc2c(cc1C)C(=O)N(NC(=O)c1ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc1)C2=O	ZINC000101026547	IF	Annotated	Anodyne	
Cc1cc2c(cc1C)C(=O)N(NC(=O)c1ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc1)C2=O	ZINC000101026548	IF	Annotated	Anodyne	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCCO2	ZINC000101030952	IF	Annotated	Anodyne	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCCO2	ZINC000101030955	IF	Annotated	Anodyne	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCO2	ZINC000101031434	IF	Annotated	Anodyne	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc2c(c1)OCO2	ZINC000101031436	IF	Annotated	Anodyne	
CC(C)CCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21	ZINC000101033574	IF	Annotated	Anodyne	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccco1	ZINC000101033598	IF	Annotated	Anodyne	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CCc1ccccc1	ZINC000101033601	IF	Annotated	Anodyne	
CO[C@@H](C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21	ZINC000101034847	IF	Annotated	Anodyne	
CO[C@H](C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21	ZINC000101034849	IF	Annotated	Anodyne	
Cc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=N2	ZINC000101053668	IF	Annotated	Anodyne	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(N)ccc21	ZINC000101077594	IF	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@H](OC(=O)CCCl)C3=O	ZINC000101084946	IF	Annotated	Reactive	
Cc1cccc2c1N=C(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)NS2(=O)=O	ZINC000101085948	IF	Annotated	Anodyne	
C[C@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)NS(C)(=O)=O)CC(C(F)(F)F)=NN1	ZINC000101090518	IF	Annotated	Mild	
C[C@@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)NS(C)(=O)=O)CC(C(F)(F)F)=NN1	ZINC000101090521	IF	Annotated	Mild	
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@@H]2CC[C@H](C(=O)NCC(=O)O)CC2)cc1Cl	ZINC000101099816	IF	Annotated	Anodyne	
COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2	ZINC000101100229	IF	Annotated	Anodyne	
COc1cccc2c1NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=NS2(=O)=O	ZINC000101100445	IF	Annotated	Anodyne	
O=C(c1ccc([N+](=O)[O-])cc1)[C@H](CC1=CN2C=CN=C[C@@H]2N1)S(=O)(=O)c1ccccc1	ZINC000101111533	IF	Annotated	Bother	
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H](CC1=CN2C=CN=C[C@@H]2N1)S(=O)(=O)c1ccccc1	ZINC000101111537	IF	Annotated	Bother	
O=C(c1ccc([N+](=O)[O-])cc1)[C@H](CC1=CN2C=CN=C[C@H]2N1)S(=O)(=O)c1ccccc1	ZINC000101111540	IF	Annotated	Bother	
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H](CC1=CN2C=CN=C[C@H]2N1)S(=O)(=O)c1ccccc1	ZINC000101111542	IF	Annotated	Bother	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccccc2)[C@H]67)[C@@H]1O	ZINC000101126014	IF	Annotated	Mild	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2ccccc2)[C@H]67)[C@@H]1O	ZINC000101126015	IF	Annotated	Mild	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccccc2)[C@H]67)[C@@H]1O	ZINC000101126016	IF	Annotated	Mild	 
Cc1c(F)c(N2C[C@@H]3CC[C@@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F	ZINC000101154507	IF	Annotated	Anodyne	
C/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1	ZINC000101167225	IF	Annotated	Mild	 
COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccc7c(c6N(C(=O)OC)[C@@]15CC2)OCO7)[C@@H]43	ZINC000101266633	IF	Annotated	Anodyne	 
COC(=O)c1cc(NC(=O)CCCC(=O)NC2CC(C)(C)N([O])C(C)(C)C2)ccc1O	ZINC000101268957	IF	Annotated	Anodyne	
CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1	ZINC000101283304	IF	Annotated	Anodyne	
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)/C(=N/CCS(=O)(=O)O)C=C3O	ZINC000101321787	IF	Annotated	Mild	
C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	ZINC000101350723	IF	Annotated	Mild	 
O=C(NCc1c(F)cc(F)cc1F)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3	ZINC000101380417	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1	ZINC000101393499	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1	ZINC000101393502	IF	Annotated	Anodyne	 
CC(C)S(=O)(=O)NC[C@@H]1CC[C@@H](NC(=O)CN2CCOc3cc(Cl)ccc32)CC1	ZINC000101441295	IF	Annotated	Anodyne	
CCCCS(=O)(=O)C[C@]1(C)OO[C@H]2C[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@]2(C)O	ZINC000101471740	IF	Annotated	Reactive	 
CC(C)S(=O)(=O)NC[C@@H]1CC[C@@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1	ZINC000101500627	IF	Annotated	Anodyne	
O=C1N[C@@]2(Cc3ccccc3)c3nc4ccccc4c(=O)n3[C@H]1C[C@@]21C(=O)Nc2ccccc21	ZINC000101545806	IF	Annotated	Anodyne	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1	ZINC000101550071	IF	Annotated	Anodyne	
O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1	ZINC000101550076	IF	Annotated	Anodyne	
O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1	ZINC000101550079	IF	Annotated	Anodyne	
O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1	ZINC000101550083	IF	Annotated	Anodyne	
CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000101554714	IF	Annotated	Mild	
CCCCCO[C@@]1(OC)C(Br)=C[C@](O)(CC(N)=O)C=C1Br	ZINC000101565389	IF	Annotated	Anodyne	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1	ZINC000101584899	IF	Annotated	Anodyne	
O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1	ZINC000101584905	IF	Annotated	Anodyne	
O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1	ZINC000101584911	IF	Annotated	Anodyne	
O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1	ZINC000101584916	IF	Annotated	Anodyne	
CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1	ZINC000101585056	IF	Annotated	Anodyne	
CC(C)(O)CNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCCC2)n1	ZINC000101585064	IF	Annotated	Anodyne	
CC(C)(O)CNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1	ZINC000101585070	IF	Annotated	Anodyne	
CC(C)(O)CNc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1	ZINC000101585079	IF	Annotated	Anodyne	
CC(C)(CO)Nc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1	ZINC000101585108	IF	Annotated	Anodyne	
CC(C)(CO)Nc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCCC2)n1	ZINC000101585115	IF	Annotated	Anodyne	
CC(C)(CO)Nc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1	ZINC000101585121	IF	Annotated	Anodyne	
CC(C)(CO)Nc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1	ZINC000101585127	IF	Annotated	Anodyne	
O=C1N[C@@]2(Cc3ccccc3)c3nc4ccccc4c(=O)n3[C@H]1C[C@]21C(=O)Nc2ccccc21	ZINC000101586377	IF	Annotated	Anodyne	
C[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccc(Cl)cc13)n1c2nc2ccc(Cl)cc2c1=O	ZINC000101590821	IF	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000101625836	IF	Annotated	Anodyne	 
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2	ZINC000101659186	IF	Annotated	Anodyne	 
Cn1cccc1C(=O)NC(=O)COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2	ZINC000101662551	IF	Annotated	Anodyne	 
CC(C)c1nc(N2[C@@H]3CC[C@@H]2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1	ZINC000101677683	IF	Annotated	Mild	
CC(C)c1nc(N2[C@H]3CC[C@H]2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1	ZINC000101677686	IF	Annotated	Mild	
C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccc(Cl)cc13)n1c2nc2ccc(Cl)cc2c1=O	ZINC000101682609	IF	Annotated	Anodyne	
CCc1nnc(NC(=O)C2CCC(C/N=c3/c(N4CCC(C)CC4)c(O)c3=O)CC2)s1	ZINC000101683306	IF	Annotated	Anodyne	 
CCOC(=O)[C@]1(C)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	ZINC000101691786	IF	Annotated	Clean	 
CCOC(=O)[C@@]1(C)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	ZINC000101691792	IF	Annotated	Clean	 
Cc1cc(S(=O)(=O)Nc2nc3sc(C)c(C)c3c(=O)n2N)c(S)cc1Cl	ZINC000101695085	IF	Annotated	Anodyne	
C[C@]12C[C@]34COC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](C[C@@H]1C4)O2	ZINC000101712627	IF	Annotated	Anodyne	
N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2)[C@H]2CNC[C@H]21	ZINC000101717052	IF	Annotated	Mild	
Cc1ccc(/C(O)=C/C(=O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1	ZINC000101725684	IF	Annotated	Reactive	aggregator
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n(-c2ccccc2)c(SC)nc1=O	ZINC000101726724	IF	Annotated	Anodyne	 
COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)n(-c2ccccc2)c(SC)nc1=O	ZINC000101726726	IF	Annotated	Anodyne	 
N#Cc1c(NS(=O)(=O)c2ccc3ccccc3c2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000101736848	IF	Annotated	Mild	
CCNc1nc(NCC)n2c(SCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)nnc2n1	ZINC000101757757	IF	Annotated	Clean	 
CCOc1cc2c(cc1OCC)[S@](C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2	ZINC000101763033	IF	Annotated	Anodyne	
CCOc1cc2c(cc1OCC)[S@@](C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2	ZINC000101763035	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	ZINC000101801619	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	ZINC000101801624	IF	Annotated	Anodyne	
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1	ZINC000101832243	IF	Annotated	Bother	 
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1	ZINC000101861615	IF	Annotated	Mild	
CC1=Nn2c(nnc(C)c2=O)NNP1(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000101861736	IF	Annotated	Reactive	 
CC(C)(C)OC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000101870630	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000101870638	IF	Annotated	Anodyne	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2OC(C)=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O	ZINC000101875864	IF	Annotated	Mild	 
COC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	ZINC000101877246	IF	Annotated	Clean	
Cc1c2c(nc3[nH]c(=S)n(-c4ccc(S(N)(=O)=O)cc4)c(=N)c13)CC(C)(C)CC2=O	ZINC000101879818	IF	Annotated	Anodyne	
O=c1c2ncn([C@H]3C=C[C@@H](CO)C3)c2nc2[nH]c(-c3ccc(Br)cc3)cn12	ZINC000101885108	IF	Annotated	Anodyne	
COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C	ZINC000101901725	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000101902623	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000101902628	IF	Annotated	Anodyne	
C=C1C[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	ZINC000101910080	IF	Annotated	Mild	
O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000101929911	IF	Annotated	Mild	
O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000101929916	IF	Annotated	Mild	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OC/C(O)=C(/C#N)C(C)=N)c1	ZINC000101929957	IF	Annotated	Reactive	 
N#Cc1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000101972697	IF	Annotated	Mild	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/C=C/CO	ZINC000101994798	IF	Annotated	Anodyne	 
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/C=C/CO	ZINC000101994803	IF	Annotated	Anodyne	 
O=c1c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1	ZINC000102013230	IF	Annotated	Anodyne	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N)ccc3N2)c(O)c2ccccc21	ZINC000102023536	IF	Annotated	Anodyne	
O=C(NN1C(=O)/C(=C\[C@H]2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000102057197	IF	Annotated	Clean	
CC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C	ZINC000102167640	IF	Annotated	Anodyne	
CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C	ZINC000102167644	IF	Annotated	Anodyne	
C[C@@H]1[C@@H]2C3=CC(N4CCN(C)CC4)=CC[C@@H]3[C@H](Cc3ccc(N4CCN(C)CC4)cc32)N1C	ZINC000102174583	IF	Annotated	Anodyne	
COC(=O)[C@H](C)N[P@@](=O)(OCC=C=Cn1cnc2c(O)ncnc21)Oc1ccccc1	ZINC000102195820	IF	Annotated	Anodyne	 
Cn1c(=O)c(C(=O)NCCNC(=O)CCCC[C@@H]2CCSS2)c(O)c2ccccc21	ZINC000102200617	IF	Annotated	Reactive	
Cn1c(=O)c(C(=O)NCCNC(=O)CCCC[C@H]2CCSS2)c(O)c2ccccc21	ZINC000102200623	IF	Annotated	Reactive	
COCCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2c3ccccc3nc-2c1O	ZINC000102246089	IF	Annotated	Anodyne	
COCCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2c3ccccc3nc-2c1O	ZINC000102246098	IF	Annotated	Anodyne	
COCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2c3ccccc3nc-2c1O	ZINC000102246102	IF	Annotated	Anodyne	
COc1cccc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1	ZINC000102246279	IF	Annotated	Anodyne	
CC(C)Oc1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1	ZINC000102247802	IF	Annotated	Anodyne	
C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O	ZINC000102255895	IF	Annotated	Mild	
C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	ZINC000102255902	IF	Annotated	Mild	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12	ZINC000102377306	IF	Annotated	Mild	
O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1Cc1ccccc1	ZINC000102379721	IF	Annotated	Mild	 
O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1	ZINC000102395752	IF	Annotated	Reactive	 
NC(=O)N/N=C1C(=C/c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)/N2CCC/1CC2	ZINC000102414795	IF	Annotated	Reactive	
COc1ccccc1[C@H]1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1CCN1CCOCC1	ZINC000102498655	IF	Annotated	Mild	 
COc1ccccc1[C@@H]1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1CCN1CCOCC1	ZINC000102498666	IF	Annotated	Mild	 
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(F)cc2)cc1	ZINC000102545278	IF	Annotated	Mild	 
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102545288	IF	Annotated	Mild	 
O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1Cc1ccccc1	ZINC000102554172	IF	Annotated	Mild	 
CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)CCC[C@H]1C	ZINC000102605046	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2c3ccccc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC	ZINC000102668610	IF	Annotated	Anodyne	
COc1ccc([C@H]2c3ccccc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC	ZINC000102668614	IF	Annotated	Anodyne	
CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCCN(CC)c2cccc(C)c2)CC1	ZINC000102690238	IF	Annotated	Anodyne	 
O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1	ZINC000102706423	IF	Annotated	Mild	 
O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1	ZINC000102706426	IF	Annotated	Mild	 
CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC/C=C(\C)CCC=C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	ZINC000102838214	IF	Annotated	Mild	 
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC/C=C(\C)CCC=C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	ZINC000102840316	IF	Annotated	Mild	 
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O	ZINC000102887748	IF	Annotated	Mild	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@H]3O	ZINC000102887750	IF	Annotated	Mild	
O=C(O)/C=C/c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1	ZINC000102890069	IF	Annotated	Mild	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@@H]31	ZINC000102893737	IF	Annotated	Mild	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@@H]31	ZINC000102893740	IF	Annotated	Mild	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@H]31	ZINC000102893742	IF	Annotated	Mild	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@H]31	ZINC000102893745	IF	Annotated	Mild	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1[C@@H](O)C3	ZINC000102893814	IF	Annotated	Mild	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1[C@@H](O)C3	ZINC000102893816	IF	Annotated	Mild	
C=C1[C@H](O)[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3	ZINC000102893829	IF	Annotated	Mild	
C=C1[C@H](O)[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1CC3	ZINC000102893832	IF	Annotated	Mild	
C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@]23O[C@]12C(=O)C(O)=CC3=O	ZINC000102941188	IF	Annotated	Mild	 
C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@]23O[C@]12C(=O)C(O)=CC3=O	ZINC000102941192	IF	Annotated	Mild	 
COC(=O)C1(C(=O)OC)C[C@@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2Cc1ccccc1	ZINC000102943927	IF	Annotated	Anodyne	
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-]	ZINC000102958556	IF	Annotated	Anodyne	
Cc1cc(Br)cc(C)c1NC(=O)C(=O)Nn1c(S)nc2ccccc2c1=O	ZINC000102959314	IF	Annotated	Anodyne	 
COc1ccn2c(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)cnc2n1	ZINC000102969022	IF	Annotated	Mild	 
COc1ccc2ncc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)n2n1	ZINC000102970275	IF	Annotated	Mild	 
Cc1ccccc1O[C@H](C)C(=O)NN1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S	ZINC000102981786	IF	Annotated	Anodyne	
CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	ZINC000102985939	IF	Annotated	Mild	
CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132	ZINC000102985941	IF	Annotated	Mild	 
CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	ZINC000102985943	IF	Annotated	Mild	
CCc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000103013682	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@@H]3S[C@@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	ZINC000103015284	IF	Annotated	Anodyne	
C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCc1ccc(Cl)cc1)C3=O	ZINC000103029625	IF	Annotated	Mild	
CCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)n(C)c1-2	ZINC000103066882	IF	Annotated	Anodyne	
CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl	ZINC000103084590	IF	Annotated	Anodyne	 
Cc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@]23O4)c1	ZINC000103107544	IF	Annotated	Anodyne	 
Cc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@@]32O4)c1	ZINC000103108569	IF	Annotated	Anodyne	 
Cc1ccccc1C(=O)O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@H]3C=C[C@]12O3	ZINC000103108767	IF	Annotated	Anodyne	 
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2OC(C)=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O	ZINC000103110516	IF	Annotated	Mild	 
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	ZINC000103147708	IF	Annotated	Mild	 
CCC(CC)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	ZINC000103148499	IF	Annotated	Anodyne	 
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C(C)=C(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C	ZINC000103148868	IF	Annotated	Anodyne	 
CCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1	ZINC000103167722	IF	Annotated	Anodyne	 
Cn1c(=O)cc(Oc2nc(NCC(=O)O)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21	ZINC000103172093	IF	Annotated	Mild	 
Cn1c(=O)cc(Oc2nc(NCCO)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21	ZINC000103174508	IF	Annotated	Mild	 
COc1cc(OC)nc(NC(=O)NS(=O)(=O)[C@@H]2CCCCCCCCCCC2=O)n1	ZINC000103176031	IF	Annotated	Anodyne	 
COc1cc(OC)nc(NC(=O)NS(=O)(=O)[C@H]2CCCCCCCCCCC2=O)n1	ZINC000103176032	IF	Annotated	Anodyne	 
CC(C)C[C@@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C)C2CCCCC2)n1	ZINC000103176625	IF	Annotated	Anodyne	 
CC(C)C[C@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C)C2CCCCC2)n1	ZINC000103176628	IF	Annotated	Anodyne	 
CCC#CCOc1ccc(CCNC(=O)[C@H](NS(C)(=O)=O)C(CC)CC)cc1OC	ZINC000103176683	IF	Annotated	Mild	 
CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(C)(=O)=O)C(CC)CC)cc1OC	ZINC000103176685	IF	Annotated	Mild	 
COc1c(OC)c(OC(C)=O)c2c(OC(C)=O)cc(OC(C)=O)c(OC(C)=O)c2c1F	ZINC000103178117	IF	Annotated	Anodyne	 
C/C=N/O[C@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F	ZINC000103181219	IF	Annotated	Mild	 
C/C=N/O[C@@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F	ZINC000103181220	IF	Annotated	Mild	 
COC(=O)C1=C[C@@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@H]2C=C1	ZINC000103185328	IF	Annotated	Anodyne	 
COC(=O)C1=C[C@@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@@H]2C=C1	ZINC000103185330	IF	Annotated	Anodyne	 
COC(=O)C1=C[C@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@H]2C=C1	ZINC000103185332	IF	Annotated	Anodyne	 
COC(=O)C1=C[C@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@@H]2C=C1	ZINC000103185334	IF	Annotated	Anodyne	 
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(F)cn2)co1)C(C)C	ZINC000103185878	IF	Annotated	Bother	 
C[C@@H]1CC[C@H]2C(CNS(C)(=O)=O)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	ZINC000103186136	IF	Annotated	Reactive	 
COC(=O)c1ccc2c(c1)C(NCCCN)=C1C(=N[C@H]3C=CC(Br)=C[C@H]13)N2C	ZINC000103186516	IF	Annotated	Anodyne	 
COC(=O)c1ccc2c(c1)C(NCCCN)=C1C(=N[C@@H]3C=CC(Br)=C[C@H]13)N2C	ZINC000103186517	IF	Annotated	Anodyne	 
COC(=O)c1ccc2c(c1)C(NCCCN)=C1C(=N[C@H]3C=CC(Br)=C[C@@H]13)N2C	ZINC000103186520	IF	Annotated	Anodyne	 
COC(=O)c1ccc2c(c1)C(NCCCN)=C1C(=N[C@@H]3C=CC(Br)=C[C@@H]13)N2C	ZINC000103186522	IF	Annotated	Anodyne	 
COc1ccc(NC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)c(OC)c1	ZINC000103195104	IF	Annotated	Anodyne	 
Cc1c2c(nn1CC(=O)NCc1ccc(Cl)cc1)-c1ccccc1S(=O)(=O)N2C	ZINC000103196725	IF	Annotated	Anodyne	 
CN1C(=O)C(C2=NN(c3ccccc3)[C@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O	ZINC000103202758	IF	Annotated	Anodyne	 
CN1C(=O)C(C2=NN(c3ccccc3)[C@@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O	ZINC000103202760	IF	Annotated	Anodyne	 
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CN)nn1-c1ncccc1Cl	ZINC000103205915	IF	Annotated	Anodyne	 
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CO)nn1-c1ncccc1Cl	ZINC000103205921	IF	Annotated	Anodyne	 
CCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OCC(F)(F)F)s1)SC	ZINC000103207695	IF	Annotated	Reactive	 
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OC(C)C)CN1C	ZINC000103207806	IF	Annotated	Anodyne	 
CCCCOC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103209136	IF	Annotated	Anodyne	 
CC[C@@H](C)OC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103209138	IF	Annotated	Anodyne	 
CC[C@H](C)OC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103209140	IF	Annotated	Anodyne	 
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OCC(C)C)CN1C	ZINC000103209143	IF	Annotated	Anodyne	 
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OC(C)(C)C)CN1C	ZINC000103209146	IF	Annotated	Anodyne	 
CCOC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103209154	IF	Annotated	Anodyne	 
CCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCC	ZINC000103209354	IF	Annotated	Anodyne	 
CC(C)NC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NC(C)C	ZINC000103209356	IF	Annotated	Anodyne	 
COc1cc([C@@H]2c3cc4c(cc3/C(=N\O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	ZINC000103209359	IF	Annotated	Mild	 
COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2COC=O)OCO4)cc(OC)c1OC	ZINC000103211223	IF	Annotated	Anodyne	 
COc1cc([C@@H]2c3cc4c(cc3/C(=N/O)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC	ZINC000103212970	IF	Annotated	Mild	 
CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOCCOCCOCCO)cc2)cc1	ZINC000103214852	IF	Annotated	Clean	 
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@]23Cl)OCO4)cc(OC)c1OC	ZINC000103216128	IF	Annotated	Anodyne	 
O=C(NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccccn2)n1)c1ccncc1	ZINC000103217330	IF	Annotated	Reactive	 
COc1ccc(NC(NCCc2ccccc2)=C2C(=O)OC(C)(C)OC2=O)c(OC)c1	ZINC000103218563	IF	Annotated	Anodyne	 
COc1ccccc1Nc1nc(NNC(=O)c2ccncc2)nc(Nc2ccccn2)n1	ZINC000103218706	IF	Annotated	Reactive	 
O=C(NNc1nc(Nc2ccccn2)nc(Nc2ccccc2[N+](=O)[O-])n1)c1ccncc1	ZINC000103218775	IF	Annotated	Reactive	 
CC[C@@H](C)OC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103219683	IF	Annotated	Anodyne	 
CC[C@H](C)OC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103219685	IF	Annotated	Anodyne	 
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CC(=O)OC(C)(C)C)CN1C	ZINC000103219690	IF	Annotated	Anodyne	 
CCCOC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103219699	IF	Annotated	Anodyne	 
FC(F)(F)c1nn(CN2CCN(c3ncccn3)CC2)c(=S)n1/N=C/c1ccccc1	ZINC000103220493	IF	Annotated	Mild	 
CCCOC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103221010	IF	Annotated	Anodyne	 
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OC(C)C)CN1C	ZINC000103221014	IF	Annotated	Anodyne	 
CCCCOC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	ZINC000103222884	IF	Annotated	Anodyne	 
COc1cc(-c2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	ZINC000103230341	IF	Annotated	Mild	 
CCC[C@H](OC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	ZINC000103231561	IF	Annotated	Anodyne	 
CCC[C@@H](OC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	ZINC000103231562	IF	Annotated	Anodyne	 
Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	ZINC000103232558	IF	Annotated	Clean	 
CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1	ZINC000103235981	IF	Annotated	Anodyne	
O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCOCC2)cc1N1CCOCC1	ZINC000103237266	IF	Annotated	Mild	 
Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc(C#N)cc2)n1-c1ccccc1	ZINC000103241797	IF	Annotated	Reactive	 
Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3C)n2-c2ccccc2)cc1	ZINC000103241803	IF	Annotated	Reactive	 
C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O	ZINC000103242095	IF	Annotated	Reactive	 
COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C(C)=O)CC3)nc(C)nc21	ZINC000103243450	IF	Annotated	Anodyne	 
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1	ZINC000103247233	IF	Annotated	Anodyne	 
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1	ZINC000103247242	IF	Annotated	Anodyne	 
COc1cnc2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc([N+](=O)[O-])ccc12	ZINC000103250720	IF	Annotated	Bother	 
Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12	ZINC000103251004	IF	Annotated	Anodyne	 
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12	ZINC000103253307	IF	Annotated	Anodyne	
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12	ZINC000103253355	IF	Annotated	Anodyne	
C=C(C)C(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1	ZINC000103254919	IF	Annotated	Mild	 
CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(-c3ccccc3)n2)CC1	ZINC000103254961	IF	Annotated	Anodyne	 
Cc1nc(N2CCN(C)CC2)nc(C)c1Sc1nccc(NC(=O)c2ccco2)n1	ZINC000103254998	IF	Annotated	Anodyne	 
C=CCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1	ZINC000103255001	IF	Annotated	Mild	 
Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3	ZINC000103257214	IF	Annotated	Anodyne	 
O=C(CCCc1cn(C23CC4CC(CC(C4)C2)C3)nn1)N[C@H](CO)Cc1ccc(O)cc1	ZINC000103258176	IF	Annotated	Anodyne	 
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4ccccc4C#N)nn3)[C@@H]2CC1	ZINC000103259266	IF	Annotated	Mild	 
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4cccc(C#N)c4)nn3)[C@@H]2CC1	ZINC000103259268	IF	Annotated	Mild	 
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4ccc(C#N)cc4)nn3)[C@@H]2CC1	ZINC000103259272	IF	Annotated	Mild	 
CNc1nc(Nc2cn([C@H]3CCN(C4COC4)C[C@H]3F)nc2C)ncc1C(F)(F)F	ZINC000103260608	IF	Annotated	Anodyne	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(NN)ncnc31)O2	ZINC000103261060	IF	Annotated	Anodyne	 
CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(=O)NCCCO)cc3)cc2n1	ZINC000103263132	IF	Annotated	Anodyne	 
COc1cccc(NC(=O)CO/N=C(\C)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1	ZINC000103264404	IF	Annotated	Mild	 
CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1	ZINC000103264846	IF	Annotated	Anodyne	
O=C(O)CNC(=O)c1c(O)c2c(Cl)c(Cl)c(Cl)n2n(Cc2ccccc2)c1=O	ZINC000103264989	IF	Annotated	Anodyne	 
COc1ccc(NC(=O)CO/N=C(\C)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1	ZINC000103265487	IF	Annotated	Mild	 
C/C(=N\OCC(=O)Nc1c(F)cccc1F)C1=C(O)c2ccccc2S(=O)(=O)N1C	ZINC000103265495	IF	Annotated	Mild	 
CC(=O)c1ccc2c(c1)cc(COCCN1COc3ccccc3C1=O)n2S(C)(=O)=O	ZINC000103266610	IF	Annotated	Anodyne	 
O=C1C=C(n2cc(CNC3=C(Cl)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	ZINC000103269107	IF	Annotated	Mild	 
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@@H](CC(C)C)C(=O)OC)CN1C	ZINC000103273875	IF	Annotated	Anodyne	 
O=C(c1ccc[n+](Cc2ccc(Br)cc2)c1)N1CCN(c2ncccn2)CC1	ZINC000103273939	IF	Annotated	Anodyne	 
O=C(CSc1nnnn1-c1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1	ZINC000103276482	IF	Annotated	Reactive	 
COC(=O)[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@]21C	ZINC000103279992	IF	Annotated	Mild	 
Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1	ZINC000103281438	IF	Annotated	Anodyne	
CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O	ZINC000103285389	IF	Annotated	Anodyne	 
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1	ZINC000103286442	IF	Annotated	Anodyne	
Cc1ccccc1NC(=S)NC(=O)c1cn(CCO)c2c(cc(O)c3ncccc32)c1=O	ZINC000103288186	IF	Annotated	Bother	 
Cc1cccc(NC(=S)NC(=O)c2cn(CCO)c3c(cc(O)c4ncccc43)c2=O)c1	ZINC000103288188	IF	Annotated	Bother	 
NS(=O)(=O)NC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1	ZINC000103288477	IF	Annotated	Anodyne	 
COc1ccc2c(c1NC(=O)[C@@H](N)CO)CCCC=C2c1cc(OC)c(OC)c(OC)c1	ZINC000103291488	IF	Annotated	Anodyne	 
O=C(NCCC(=O)c1cnc2ncccn12)c1cc(Br)c(Br)[nH]1	ZINC000103298119	IF	Annotated	Anodyne	 
CON(C)C(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C	ZINC000103298551	IF	Annotated	Anodyne	 
CON(C)C(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C	ZINC000103298554	IF	Annotated	Anodyne	 
Cn1ncc2c1-c1sccc1[C@H]2NC(=O)CN1CCN(Cc2ccccc2F)CC1	ZINC000103300414	IF	Annotated	Anodyne	 
Cn1ncc2c1-c1sccc1[C@@H]2NC(=O)CN1CCN(Cc2ccccc2F)CC1	ZINC000103300417	IF	Annotated	Anodyne	 
O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2	ZINC000103303442	IF	Annotated	Mild	 
O=C1COCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2	ZINC000103303445	IF	Annotated	Mild	 
C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1	ZINC000103303510	IF	Annotated	Anodyne	 
C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1	ZINC000103303513	IF	Annotated	Anodyne	 
CO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1	ZINC000103343081	IF	Annotated	Anodyne	 
CO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1	ZINC000103343085	IF	Annotated	Anodyne	 
CCOC(=O)/C(C#N)=C/C(C(=N)N1CCN(c2ccc(OC)cc2)CC1)=C(/O)OCC	ZINC000103351220	IF	Annotated	Reactive	 
CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1	ZINC000103524755	IF	Annotated	Anodyne	in-vitro biogenic
CCOC[C@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNC	ZINC000103524886	IF	Annotated	Anodyne	in-vitro biogenic
C=CCCOc1ncc(C(=C)O)cc1-c1nc2c(CC)[n+](C3CN(CC)C3)[nH]c2c(=O)[nH]1	ZINC000103526356	IF	Annotated	Mild	
Oc1c(/C=N/CCN2CCOCC2)c(C(F)(F)F)nn1-c1nc2ccccc2s1	ZINC000103545146	IF	Annotated	Mild	 
CCc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3nnc(C)c-3c2N)cc1	ZINC000103622969	IF	Annotated	Anodyne	 
CCc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3nnc(C)c-3c2N)cc1	ZINC000103622973	IF	Annotated	Anodyne	 
CCc1ccc(-n2c(S[C@@H](CC)C(=O)N3CCOCC3)nc3nnc(C)c-3c2N)cc1	ZINC000103623062	IF	Annotated	Anodyne	 
CCc1ccc(-n2c(S[C@H](CC)C(=O)N3CCOCC3)nc3nnc(C)c-3c2N)cc1	ZINC000103623065	IF	Annotated	Anodyne	 
COc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3nnc(C)c-3c2N)cc1	ZINC000103623137	IF	Annotated	Anodyne	 
COCCn1c2c(c(O)nc1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2	ZINC000103627529	IF	Annotated	Anodyne	 
COCCn1c2c(c(O)nc1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2	ZINC000103627534	IF	Annotated	Anodyne	 
O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1	ZINC000103662213	IF	Annotated	Anodyne	 
O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1	ZINC000103662217	IF	Annotated	Anodyne	 
CCC/N=c1\c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(O)oc2ccccc12	ZINC000103667769	IF	Annotated	Anodyne	 
COc1ccc(N(CC(=O)N[C@H]2CCCC[C@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1	ZINC000103716672	IF	Annotated	Anodyne	 
COc1ccc(N(CC(=O)N[C@@H]2CCCC[C@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1	ZINC000103716677	IF	Annotated	Anodyne	 
O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1	ZINC000103740039	IF	Annotated	Mild	 
O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1	ZINC000103740043	IF	Annotated	Mild	 
O=C(c1ccco1)N1CCC(c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)CC1	ZINC000103743648	IF	Annotated	Anodyne	 
Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)c5ccco5)CC4)nc2-3)c1	ZINC000103743706	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc1OC	ZINC000103756686	IF	Annotated	Mild	 
COc1ccc([C@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc1OC	ZINC000103756690	IF	Annotated	Mild	 
O=C(CSc1nc(=O)cc(O)n1-c1ccccc1)Nc1ccc(Br)cn1	ZINC000103827426	IF	Annotated	Anodyne	 
COc1ccc(OC)c([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000103870991	IF	Annotated	Anodyne	
COc1ccc(OC)c([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000103870996	IF	Annotated	Anodyne	
COc1cc(NC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)cc(OC)c1	ZINC000103902311	IF	Annotated	Anodyne	
COc1ccc(C)cc1NC(=O)C1CCC(C/N=c2/c(N3CCCC3)c(O)c2=O)CC1	ZINC000103902471	IF	Annotated	Anodyne	
CCCN1C(=O)C2=C(/C(=C3\C=C(Cl)C(C)=CC3=O)NN2)[C@H]1c1ccc(O)c(OC)c1	ZINC000103917500	IF	Annotated	Mild	 
CCCN1C(=O)C2=C(/C(=C3\C=C(Cl)C(C)=CC3=O)NN2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000103917505	IF	Annotated	Mild	 
C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@@]13O2	ZINC000103946218	IF	Annotated	Anodyne	 
CCOC(=O)CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2c1=O	ZINC000103956546	IF	Annotated	Anodyne	 
CCOC(=O)CCc1c(C)nc2cc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2c1=O	ZINC000103956550	IF	Annotated	Anodyne	 
Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)c5cccs5)CC4)nc2-3)cc1	ZINC000103960675	IF	Annotated	Anodyne	 
O=C(C1CCC1)N1CCC(c2nc3n(Cc4c(F)cccc4Cl)[nH]nc-3c(=O)n2)CC1	ZINC000103970708	IF	Annotated	Anodyne	 
COc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3nncc-3c2O)cc1	ZINC000103976217	IF	Annotated	Anodyne	
COc1ccccc1-n1c(SCC(=O)NCc2cccs2)nc2nncc-2c1O	ZINC000103976244	IF	Annotated	Anodyne	
O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1	ZINC000103976320	IF	Annotated	Anodyne	
Cc1ccc(-n2c(SCC(=O)n3nc(N)cc3C)nc3nncc-3c2O)cc1Cl	ZINC000103976742	IF	Annotated	Anodyne	
Cc1cc(-n2c(SCC(=O)n3nc(N)cc3C)nc3nncc-3c2O)ccc1Cl	ZINC000103976906	IF	Annotated	Anodyne	
C/C(NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)=C1/C=CC(=O)C=C1O	ZINC000103980590	IF	Annotated	Reactive	 
O=C(c1ccccc1Cl)N1CCC(c2nc3n(Cc4ccco4)[nH]nc-3c(=O)n2)CC1	ZINC000103990938	IF	Annotated	Anodyne	 
COc1cc([C@@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O	ZINC000104007534	IF	Annotated	Mild	 
COc1cc([C@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O	ZINC000104007538	IF	Annotated	Mild	 
CCc1nnc(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2CCOC)s1	ZINC000104007890	IF	Annotated	Anodyne	 
COc1cccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1OC	ZINC000104008475	IF	Annotated	Anodyne	
COc1cccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1OC	ZINC000104008480	IF	Annotated	Anodyne	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000104009314	IF	Annotated	Mild	 
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(OC)cc2)cc1	ZINC000104009320	IF	Annotated	Mild	 
Cc1nn(C)c(C)c1CNC(=O)C1=CNN2C1=N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F	ZINC000104009798	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CNN2C1=N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F	ZINC000104009802	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CNN2C1=N[C@H](c1ccccc1)C[C@H]2C(F)(F)F	ZINC000104009806	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CNN2C1=N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F	ZINC000104009810	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CC2=N[C@H](c3cccs3)C[C@H](C(F)(F)F)N2N1	ZINC000104009919	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CC2=N[C@@H](c3cccs3)C[C@H](C(F)(F)F)N2N1	ZINC000104009925	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CC2=N[C@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1	ZINC000104009931	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CNC(=O)C1=CC2=N[C@@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1	ZINC000104009935	IF	Annotated	Anodyne	 
COc1cccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1	ZINC000104013348	IF	Annotated	Anodyne	 
CCOc1cc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O	ZINC000104014382	IF	Annotated	Anodyne	
CCOc1cc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O	ZINC000104014388	IF	Annotated	Anodyne	
Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1	ZINC000104036008	IF	Annotated	Mild	 
Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1	ZINC000104036013	IF	Annotated	Mild	 
CN1C(SCC(=O)N2CCN(c3ccccc3)CC2)=NN/C1=C1\C=Nc2ccccc21	ZINC000104037417	IF	Annotated	Anodyne	 
CC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]21	ZINC000104052833	IF	Annotated	Anodyne	
N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+](=O)c2ccc(Cl)cc2n1O	ZINC000104105142	IF	Annotated	Mild	 
CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)cc2C[C@@H]1C	ZINC000104148640	IF	Annotated	Anodyne	 
CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2C[C@@H]1C	ZINC000104148644	IF	Annotated	Anodyne	 
CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc2C[C@@H]1C	ZINC000104148648	IF	Annotated	Anodyne	 
O=C1[C@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	ZINC000104167535	IF	Annotated	Clean	 
O=C(c1cccs1)N1CCC[C@H](c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)C1	ZINC000104179444	IF	Annotated	Anodyne	 
O=C(c1cccs1)N1CCC[C@@H](c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)C1	ZINC000104179448	IF	Annotated	Anodyne	 
Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)c1	ZINC000104179573	IF	Annotated	Anodyne	 
Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)c1	ZINC000104179578	IF	Annotated	Anodyne	 
O=C(c1ccco1)N1CCC[C@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1	ZINC000104179603	IF	Annotated	Anodyne	 
O=C(c1ccco1)N1CCC[C@@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1	ZINC000104179606	IF	Annotated	Anodyne	 
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4cc(O)c(O)cc4N1[C@@H]25)C/C3=C\CBr	ZINC000104232800	IF	Annotated	Reactive	 
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4cc(O)c(O)cc4N1[C@@H]25)C/C3=C/CBr	ZINC000104232803	IF	Annotated	Reactive	 
COc1ccc(CN2CCN(Cc3cccn3-c3ncccn3)C[C@H]2CCO)c(C)c1C	ZINC000104311087	IF	Annotated	Anodyne	 
CC(C)N1CCC(N2CCN(Cc3cc(F)ccc3-n3cccn3)C[C@H]2CCO)CC1	ZINC000104386641	IF	Annotated	Anodyne	 
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCC#N)c1	ZINC000104565437	IF	Annotated	Mild	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCC#N)c1	ZINC000104565441	IF	Annotated	Mild	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC	ZINC000104612708	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC	ZINC000104612714	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC	ZINC000104612719	IF	Annotated	Anodyne	
Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000104706823	IF	Annotated	Mild	
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4cc(O)c(O)cc4N1[C@H]25)C/C3=C\CBr	ZINC000105192876	IF	Annotated	Reactive	 
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4cc(O)c(O)cc4N1[C@H]25)C/C3=C/CBr	ZINC000105192881	IF	Annotated	Reactive	 
CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@]1(C)O)OCO3	ZINC000105473041	IF	Annotated	Anodyne	 
O=C(NCc1c(F)cc(F)cc1F)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000107369312	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000110652167	IF	Annotated	Anodyne	
COc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000110652171	IF	Annotated	Anodyne	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000110652174	IF	Annotated	Anodyne	
COc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000110652176	IF	Annotated	Anodyne	
Cc1ncc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)s1	ZINC000113375432	IF	Annotated	Anodyne	 
Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCN(C)C3=O)nc2n1	ZINC000113419615	IF	Annotated	Anodyne	 
Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCOCC3)nc2n1	ZINC000113422497	IF	Annotated	Anodyne	 
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccoc5)C4)c3C2)cc1C	ZINC000113571859	IF	Annotated	Anodyne	
Cc1nc(-n2cnn([C@H](C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1	ZINC000113631538	IF	Annotated	Anodyne	 
Cc1nc(-n2cnn([C@@H](C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1	ZINC000113631541	IF	Annotated	Anodyne	 
C[C@H](CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2cccc(Cl)c2F)n1	ZINC000113942380	IF	Annotated	Anodyne	 
CC1(C)c2[nH]nc(NC(=O)c3cccc(Cl)n3)c2CN1C(=O)N1CCN2CCC[C@@H]2C1	ZINC000114182590	IF	Annotated	Anodyne	 
CC1(C)c2[nH]nc(NC(=O)c3cccc(Cl)n3)c2CN1C(=O)N1CCN2CCC[C@H]2C1	ZINC000114182593	IF	Annotated	Anodyne	 
CCc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C)C[C@@H]2C)C3(C)C)o1	ZINC000114183078	IF	Annotated	Anodyne	 
Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C)C[C@@H]2C)C3(C)C)cs1	ZINC000114183270	IF	Annotated	Anodyne	 
C[C@H]1CN(C)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3coc(C4CC4)n3)n[nH]c2C1(C)C	ZINC000114183287	IF	Annotated	Anodyne	 
Cc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)o1	ZINC000114183346	IF	Annotated	Anodyne	 
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cn3)n[nH]c2C1(C)C	ZINC000114183626	IF	Annotated	Anodyne	 
CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)no1	ZINC000114184057	IF	Annotated	Anodyne	 
C[C@H]1CN(C)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)on3)n[nH]c2C1(C)C	ZINC000114184297	IF	Annotated	Anodyne	 
Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)cs1	ZINC000114184651	IF	Annotated	Anodyne	 
COCCOc1cc(C(N)=O)c2ncnc(N[C@@H](CN(C)C)c3cccc(F)c3)c2c1	ZINC000114344376	IF	Annotated	Anodyne	
COCCOc1cc(C(N)=O)c2ncnc(N[C@H](CN(C)C)c3cccc(F)c3)c2c1	ZINC000114344377	IF	Annotated	Anodyne	
NC(=O)c1cccc2c(N[C@@H](CCO)c3cccc(NC(=O)[C@@H]4CC4(F)F)c3)ncnc12	ZINC000114346423	IF	Annotated	Anodyne	
NC(=O)c1cccc2c(N[C@H](CCO)c3cccc(NC(=O)[C@@H]4CC4(F)F)c3)ncnc12	ZINC000114346424	IF	Annotated	Anodyne	
NC(=O)c1cccc2c(N[C@@H](CCO)c3cccc(NC(=O)[C@H]4CC4(F)F)c3)ncnc12	ZINC000114346426	IF	Annotated	Anodyne	
NC(=O)c1cccc2c(N[C@H](CCO)c3cccc(NC(=O)[C@H]4CC4(F)F)c3)ncnc12	ZINC000114346428	IF	Annotated	Anodyne	
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1	ZINC000114346903	IF	Annotated	Anodyne	
C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1	ZINC000114346905	IF	Annotated	Anodyne	
COc1cnc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1	ZINC000114348183	IF	Annotated	Anodyne	
CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccccn1	ZINC000114684553	IF	Annotated	Anodyne	 
Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)cc12	ZINC000114712520	IF	Annotated	Anodyne	
Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCNC4=O)nc3)cc12	ZINC000114713966	IF	Annotated	Anodyne	
Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4cccnc4)n(Cc4ccco4)c3nc12	ZINC000011690825	IF	Annotated	Anodyne	 
CN(C)CC(C)(C)CNC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3cccs3)nc2C1	ZINC000011838991	IF	Annotated	Anodyne	 
CN(C)CC(C)(C)CNC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3cccs3)nc2C1	ZINC000011838994	IF	Annotated	Anodyne	 
COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N[C@@H]4CCOC4)c3C3CC3)nc1-2	ZINC000011839411	IF	Annotated	Anodyne	 
COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N[C@H]4CCOC4)c3C3CC3)nc1-2	ZINC000011839412	IF	Annotated	Anodyne	 
COc1cc(C)c(CN2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1C	ZINC000011868388	IF	Annotated	Anodyne	 
COc1cc(C)c(CN2CCC3(CC[C@H](CNC(=O)c4ccnn4C)O3)CC2)cc1C	ZINC000011868391	IF	Annotated	Anodyne	 
CN1CCCC[C@@H]1CNC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3cccc(F)c3)nc2C1	ZINC000011911277	IF	Annotated	Anodyne	 
CN1CCCC[C@H]1CNC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3cccc(F)c3)nc2C1	ZINC000011911278	IF	Annotated	Anodyne	 
CN(C[C@@H]1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1	ZINC000011965193	IF	Annotated	Anodyne	 
CN(C[C@H]1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1	ZINC000011965196	IF	Annotated	Anodyne	 
COc1ccc(C[C@@]2(CCC(=O)N(C)CCn3nc(C)cc3C)CCC(=O)N2)c(F)c1	ZINC000011966047	IF	Annotated	Anodyne	 
COc1ccc(C[C@]2(CCC(=O)N(C)CCn3nc(C)cc3C)CCC(=O)N2)c(F)c1	ZINC000011966050	IF	Annotated	Anodyne	 
COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccnc2OC)CCO3)C1	ZINC000011975579	IF	Annotated	Anodyne	 
COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccnc2OC)CCO3)C1	ZINC000011975582	IF	Annotated	Anodyne	 
CCOC(=O)N1CCN(c2nc(CN3CCCC[C@@H]3CCO)nc3c(C)cccc23)CC1	ZINC000011976459	IF	Annotated	Anodyne	 
CCOC(=O)N1CCN(c2nc(CN3CCCC[C@H]3CCO)nc3c(C)cccc23)CC1	ZINC000011976468	IF	Annotated	Anodyne	 
COc1ccc(F)c(CN2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1	ZINC000011976809	IF	Annotated	Anodyne	 
COc1ccc(F)c(CN2CCC3(CC[C@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1	ZINC000011976815	IF	Annotated	Anodyne	 
COc1ccc(-c2ccnc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)n2)cc1F	ZINC000011977007	IF	Annotated	Anodyne	 
COc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)c(C)c1C	ZINC000011995938	IF	Annotated	Anodyne	 
COc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccnn4C)O3)CC2)c(C)c1C	ZINC000011995939	IF	Annotated	Anodyne	 
Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)/C=C/c1ccccc1Cl)C2	ZINC000011995951	IF	Annotated	Anodyne	 
Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)nc31)CCNCC2	ZINC000115011042	IF	Annotated	Anodyne	
CCN1CCN(CCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1	ZINC000115622069	IF	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cccc(C(=O)O)c3)c2c1=O	ZINC000115622323	IF	Annotated	Anodyne	
CN1CCC(NCCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1	ZINC000115622388	IF	Annotated	Anodyne	
Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)ccc1C1CCNCC1	ZINC000115622803	IF	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc(N3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12	ZINC000115624064	IF	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O	ZINC000115624140	IF	Annotated	Anodyne	
CCN1CCN(C(=O)Cc2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1	ZINC000115624156	IF	Annotated	Anodyne	
CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1	ZINC000115624590	IF	Annotated	Anodyne	
CC(C)N1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2)CC1	ZINC000115625161	IF	Annotated	Anodyne	
CCN1CCN(CCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1	ZINC000115625250	IF	Annotated	Anodyne	
Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)ccc1C1CCN(C)CC1	ZINC000115625783	IF	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCCc3ccncc3)c2c1=O	ZINC000115625939	IF	Annotated	Anodyne	
Cc1ccc(-n2c(O)nnc2-c2cc(C(C)C)c(O)cc2O)cc1S(=O)(=O)N(C)C	ZINC000115808206	IF	Annotated	Anodyne	
COC(CN(C)c1ccc(-n2c(O)nnc2-c2cc(C(C)C)c(O)cc2O)cn1)OC	ZINC000115811597	IF	Annotated	Anodyne	
Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5nnc6n5CCC6)[nH]c4C)ccc3[nH]2)n1	ZINC000115829476	IF	Annotated	Anodyne	
Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1F	ZINC000115984765	IF	Annotated	Anodyne	
CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(CCO)n4)cc3)c2n1	ZINC000116183642	IF	Annotated	Anodyne	
CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(CC(=O)O)n4)cc3)c2n1	ZINC000116185602	IF	Annotated	Anodyne	
CC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	ZINC000116186331	IF	Annotated	Anodyne	 
Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@H]3C2)nc(C(F)(F)F)n1	ZINC000116821489	IF	Annotated	Anodyne	
Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@@H]3C2)nc(C(F)(F)F)n1	ZINC000116821490	IF	Annotated	Anodyne	
Cc1cc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@H]3C2)nc(C(F)(F)F)n1	ZINC000116821492	IF	Annotated	Anodyne	
CCc1c(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc1C	ZINC000116823737	IF	Annotated	Anodyne	
CCc1c(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)nc1C	ZINC000116823739	IF	Annotated	Anodyne	
CCc1c(C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc1C	ZINC000116823740	IF	Annotated	Anodyne	
COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ccccn4)C[C@H]3C2)n1	ZINC000116823959	IF	Annotated	Anodyne	
COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ccccn4)C[C@@H]3C2)n1	ZINC000116823961	IF	Annotated	Anodyne	
COc1cc(OC)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ccccn4)C[C@H]3C2)n1	ZINC000116823962	IF	Annotated	Anodyne	
Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4nc(C)c5c(n4)CCC5)C[C@@H]3C2)n1	ZINC000116824464	IF	Annotated	Anodyne	
Cc1noc(-c2ccccc2C(=O)N2C[C@H]3CN(c4nc(C)c5c(n4)CCC5)C[C@@H]3C2)n1	ZINC000116824466	IF	Annotated	Anodyne	
Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4nc(C)c5c(n4)CCC5)C[C@H]3C2)n1	ZINC000116824468	IF	Annotated	Anodyne	
Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc(C)c1Cl	ZINC000116828300	IF	Annotated	Anodyne	
Cc1nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc(C)c1Cl	ZINC000116828301	IF	Annotated	Anodyne	
Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)nc(C)c1Cl	ZINC000116828304	IF	Annotated	Anodyne	
Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3nnc[nH]3)C[C@H]2C1	ZINC000116828360	IF	Annotated	Anodyne	
Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3nnc[nH]3)C[C@@H]2C1	ZINC000116828361	IF	Annotated	Anodyne	
Cc1nc2ccccc2nc1N1C[C@@H]2CN(C(=O)c3ccccc3-c3nnc[nH]3)C[C@H]2C1	ZINC000116828363	IF	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1	ZINC000116828416	IF	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N1C[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1	ZINC000116828418	IF	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@H]2C1	ZINC000116828421	IF	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1	ZINC000116828644	IF	Annotated	Anodyne	
COCCC(=O)N[C@@H]1CC[C@@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1	ZINC000116881145	IF	Annotated	Anodyne	
C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nnn[nH]1)C(=O)O	ZINC000117047048	IF	Annotated	Anodyne	 
COc1ccccc1C(=O)NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1	ZINC000117047371	IF	Annotated	Anodyne	 
CCc1nn(Cc2cnn(CCO)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12	ZINC000117888344	IF	Annotated	Anodyne	
CC1(O)CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1	ZINC000118239365	IF	Annotated	Anodyne	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1nc[nH]n1)C2	ZINC000118249782	IF	Annotated	Anodyne	 
COc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1	ZINC000118394991	IF	Annotated	Anodyne	
O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)C(=O)NC1CC1	ZINC000118396421	IF	Annotated	Anodyne	
O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1	ZINC000118399849	IF	Annotated	Anodyne	 
Cn1nc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cccc(F)c4)nc23)ccc1=O	ZINC000118409283	IF	Annotated	Anodyne	
O=C(Nc1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12)N1CC(O)C1	ZINC000118409941	IF	Annotated	Anodyne	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5C[C@@]5(N)C4)cn3)nc2n1C1CCCC1	ZINC000118707780	IF	Annotated	Anodyne	 
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5C[C@@]5(N)C4)cn3)nc2n1C1CCCC1	ZINC000118707782	IF	Annotated	Anodyne	 
Cc1c(C(=O)NC[C@@H]2CNCCO2)sc2ncnc(Nc3cccnc3OC(C)C)c12	ZINC000118816952	IF	Annotated	Anodyne	
Cc1c(C(=O)NC[C@H]2CNCCO2)sc2ncnc(Nc3cccnc3OC(C)C)c12	ZINC000118816955	IF	Annotated	Anodyne	
Cc1c(C(=O)NC[C@@H]2COCCN2)sc2ncnc(Nc3cccnc3OC(C)C)c12	ZINC000118824165	IF	Annotated	Anodyne	
Cc1c(C(=O)NC[C@H]2COCCN2)sc2ncnc(Nc3cccnc3OC(C)C)c12	ZINC000118824168	IF	Annotated	Anodyne	
Cc1ccc2nc(C)c(-c3cc4nc(N5CC(O)C5)cc(NC5CCOCC5)n4n3)nc2c1	ZINC000118839253	IF	Annotated	Anodyne	 
CC(=O)O[C@@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1	ZINC000118913786	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1	ZINC000118913787	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1	ZINC000118913788	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1	ZINC000118913789	IF	Annotated	Anodyne	in-vitro
COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)ncc1CC2	ZINC000012022778	IF	Annotated	Anodyne	 
CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)O2	ZINC000012028834	IF	Annotated	Anodyne	 
CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)O2	ZINC000012028840	IF	Annotated	Anodyne	 
O=C1NC(=O)[C@@](Cc2ccccc2)(C2CCN(Cc3cccn3-c3cccnc3)CC2)N1	ZINC000012047475	IF	Annotated	Anodyne	 
O=C1NC(=O)[C@](Cc2ccccc2)(C2CCN(Cc3cccn3-c3cccnc3)CC2)N1	ZINC000012047476	IF	Annotated	Anodyne	 
O=C(Cc1cscn1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1	ZINC000012047792	IF	Annotated	Anodyne	 
COc1cc(OC)c(OC)cc1CN1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1	ZINC000012079331	IF	Annotated	Anodyne	 
CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc3c(c1)OCCO3)CCO2	ZINC000012079925	IF	Annotated	Anodyne	 
CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc3c(c1)OCCO3)CCO2	ZINC000012079926	IF	Annotated	Anodyne	 
COc1cc(OC)c(OC)cc1CN1CCC[C@@H](n2cc(C(=O)N3CCCCC3)nn2)C1	ZINC000012079983	IF	Annotated	Anodyne	 
COc1cc(OC)c(OC)cc1CN1CCC[C@H](n2cc(C(=O)N3CCCCC3)nn2)C1	ZINC000012079984	IF	Annotated	Anodyne	 
COCCNC(=O)c1ccc(OC)cc1OC1CCN(C2CSCCSC2)CC1	ZINC000012090678	IF	Annotated	Anodyne	 
Cc1csc(SCC(=O)N2CCC(n3nccc3NC(=O)[C@@H]3CCOC3)CC2)n1	ZINC000012091702	IF	Annotated	Anodyne	 
Cc1csc(SCC(=O)N2CCC(n3nccc3NC(=O)[C@H]3CCOC3)CC2)n1	ZINC000012091706	IF	Annotated	Anodyne	 
Cc1ccn(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)Cc3ccsc3)C2)n1	ZINC000012100340	IF	Annotated	Anodyne	 
COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCCNC3=O)c2C2CC2)n1	ZINC000012121674	IF	Annotated	Anodyne	 
COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)n2)c1	ZINC000012124940	IF	Annotated	Anodyne	 
COc1cc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC	ZINC000012126174	IF	Annotated	Anodyne	 
COc1cc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC	ZINC000012126180	IF	Annotated	Anodyne	 
CC[C@@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1	ZINC000012130130	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1	ZINC000012130139	IF	Annotated	Anodyne	 
Cn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O	ZINC000012236782	IF	Annotated	Anodyne	 
CCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O	ZINC000012247005	IF	Annotated	Anodyne	 
CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O	ZINC000012247006	IF	Annotated	Anodyne	 
CCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O	ZINC000012247007	IF	Annotated	Anodyne	 
CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O	ZINC000012247008	IF	Annotated	Anodyne	 
CC1CCN(Cc2nnnn2CCCC(=O)N[C@@H](c2ccccn2)C(F)(F)F)CC1	ZINC000012298493	IF	Annotated	Anodyne	 
CC1CCN(Cc2nnnn2CCCC(=O)N[C@H](c2ccccn2)C(F)(F)F)CC1	ZINC000012298494	IF	Annotated	Anodyne	 
O=C(CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1)N1CCN(c2ccccn2)CC1	ZINC000012303151	IF	Annotated	Anodyne	 
O=C(CC[C@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1)N1CCN(c2ccccn2)CC1	ZINC000012303154	IF	Annotated	Anodyne	 
COCC(=O)N1CCC[C@@H](c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1	ZINC000012329356	IF	Annotated	Anodyne	 
COCC(=O)N1CCC[C@H](c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1	ZINC000012329359	IF	Annotated	Anodyne	 
O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1	ZINC000012354056	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2cnccc2[nH]1	ZINC000012355018	IF	Annotated	Anodyne	
Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl	ZINC000012355116	IF	Annotated	Anodyne	
Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1	ZINC000012372925	IF	Annotated	Anodyne	 
Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1	ZINC000012372926	IF	Annotated	Anodyne	 
O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	ZINC000012407237	IF	Annotated	Bother	 
CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1	ZINC000012431865	IF	Annotated	Mild	 
CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1	ZINC000012431866	IF	Annotated	Mild	 
CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc3c(c2)no[n+]3[O-])C1	ZINC000012439311	IF	Annotated	Anodyne	 
CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc3c(c2)no[n+]3[O-])C1	ZINC000012439312	IF	Annotated	Anodyne	 
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccco3)CC2)C1=O	ZINC000012450004	IF	Annotated	Mild	 
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccco3)CC2)C1=O	ZINC000012450006	IF	Annotated	Mild	 
COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1	ZINC000012457814	IF	Annotated	Anodyne	 
COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1	ZINC000012457816	IF	Annotated	Anodyne	 
O=C(NC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F	ZINC000012473225	IF	Annotated	Anodyne	 
O=C(NC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F	ZINC000012473229	IF	Annotated	Anodyne	 
CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cc(OC)c(OC)c(OC)c1	ZINC000012479057	IF	Annotated	Anodyne	 
C=C1CCN([C@@H](Cc2ccccc2)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21	ZINC000012479089	IF	Annotated	Mild	 
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCC1CCCCC1	ZINC000012479126	IF	Annotated	Anodyne	 
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCC1CCCCC1	ZINC000012479130	IF	Annotated	Anodyne	 
COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1	ZINC000012479530	IF	Annotated	Anodyne	 
COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1	ZINC000012479685	IF	Annotated	Anodyne	 
COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O	ZINC000012479939	IF	Annotated	Anodyne	 
CN1CCN(C(=O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](OCCCCO)O2)CC1	ZINC000012482392	IF	Annotated	Anodyne	 
C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1	ZINC000012482604	IF	Annotated	Mild	 
CC1=C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]21	ZINC000012488876	IF	Annotated	Anodyne	
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c(O)c1	ZINC000012491005	IF	Annotated	Mild	 
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c(O)c1	ZINC000012491010	IF	Annotated	Mild	 
Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1	ZINC000012493510	IF	Annotated	Anodyne	 
NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1	ZINC000012502694	IF	Annotated	Anodyne	in-vivo
CC[C@@H](C)c1ccc2cc3c(c(O)c2c1O)C(=O)C[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3	ZINC000012504239	IF	Annotated	Anodyne	in-vivo
COc1cccc(CC2(CO)CCN(S(=O)(=O)c3ccc(OC)cc3OC)CC2)c1	ZINC000012507433	IF	Annotated	Anodyne	 
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C\c2ccccc2)c(=O)n1-c1ccccc1	ZINC000012558267	IF	Annotated	Mild	 
C[C@@H]1C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(C)(C)C1	ZINC000012599601	IF	Annotated	Reactive	 
C[C@H]1C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(C)(C)C1	ZINC000012599603	IF	Annotated	Reactive	 
COC(=O)CCCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1	ZINC000012612245	IF	Annotated	Anodyne	 
O=CN1CCCN(C(=O)[C@@H]2CCCN(c3nc(-c4ccccc4)nc4c3CCC4)C2)CC1	ZINC000012612891	IF	Annotated	Anodyne	 
O=CN1CCCN(C(=O)[C@H]2CCCN(c3nc(-c4ccccc4)nc4c3CCC4)C2)CC1	ZINC000012612897	IF	Annotated	Anodyne	 
CCOC(=O)C[C@@H]1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1	ZINC000012716946	IF	Annotated	Anodyne	 
CCOC(=O)C[C@H]1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1	ZINC000012716947	IF	Annotated	Anodyne	 
Cc1nc(CC(C)C)cc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)n1	ZINC000012761231	IF	Annotated	Anodyne	 
Cc1nc(CC(C)C)cc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)n1	ZINC000012761236	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C=C(C)C(N3Nc4ccccc4N3)=CC2=O)cc1	ZINC000013110653	IF	Annotated	Mild	 
O=C1C[C@H](C(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1	ZINC000013116549	IF	Annotated	Anodyne	 
O=C1C[C@H](C(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1	ZINC000013116550	IF	Annotated	Anodyne	 
O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1	ZINC000013118162	IF	Annotated	Anodyne	 
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccccc1Cl)=N2	ZINC000013118175	IF	Annotated	Anodyne	 
O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2	ZINC000013118540	IF	Annotated	Mild	
O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2	ZINC000013118541	IF	Annotated	Mild	
CC(=O)n1cc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCCCCO)C2)c2ccccc21	ZINC000013118584	IF	Annotated	Anodyne	 
CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)c2ccccc21	ZINC000013118605	IF	Annotated	Anodyne	 
CCOC1=C/C(=C/NNC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C=CC1=O	ZINC000013119214	IF	Annotated	Reactive	 
COC1=CC=C/C(=C\NNc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)C1=O	ZINC000013119218	IF	Annotated	Mild	 
COC1=C/C(=C\NNc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)C(=O)C=C1	ZINC000013120226	IF	Annotated	Mild	 
COC1=C/C(=C/NNC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)C=CC1=O	ZINC000013120333	IF	Annotated	Reactive	 
COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(C)=C1C=CC(=O)C=C1	ZINC000013120586	IF	Annotated	Mild	
N#C/C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1/NN=C(N2CCOCC2)N1c1ccccc1	ZINC000013122240	IF	Annotated	Reactive	 
COC1=C/C(=C/NNc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)C=CC1=O	ZINC000013122549	IF	Annotated	Mild	 
O=C1C(Br)=CC(=CNNC(=S)NCc2ccco2)C=C1Br	ZINC000013122718	IF	Annotated	Mild	 
COc1ccc(Cc2nc3ccccc3n2CC(=O)NNC=C2C=CC(=O)C=C2)cc1OC	ZINC000013123071	IF	Annotated	Reactive	 
O=C(NN/C=C1\C=C(Cl)C=CC1=O)C(=O)Nc1ccccc1OC(F)(F)C(F)F	ZINC000013123102	IF	Annotated	Reactive	 
COC1=C/C(=C/NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C=C(Br)C1=O	ZINC000013124066	IF	Annotated	Reactive	 
COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1	ZINC000013124574	IF	Annotated	Anodyne	 
COc1cccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1	ZINC000013124575	IF	Annotated	Anodyne	 
COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1	ZINC000013124576	IF	Annotated	Anodyne	 
COc1ccc(N2NC(C(=O)c3cccs3)=CC(=C3N=c4ccccc4=N3)C2=N)cc1	ZINC000013125984	IF	Annotated	Mild	 
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)C1=O	ZINC000013126184	IF	Annotated	Reactive	 
COc1ccc(Nc2nc(NCc3ccco3)nc(NNC=C3C=CC(=O)C=C3)n2)cc1	ZINC000013130563	IF	Annotated	Mild	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCC[C@H]2C)C1	ZINC000013131785	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCC[C@@H]2C)C1	ZINC000013131786	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2C)C1	ZINC000013131788	IF	Annotated	Anodyne	 
COc1ccc(/C=N/NC(=O)CNc2ccc(Br)cc2)c(C(=O)O)c1OC	ZINC000013136339	IF	Annotated	Reactive	 
Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1[nH]c(OCc1ccccc1Cl)[n+]2C	ZINC000013140475	IF	Annotated	Anodyne	 
O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1	ZINC000013146236	IF	Annotated	Reactive	 
Cc1ccccc1N(CC(=O)N/N=C\c1cc(Br)c(C)o1)S(C)(=O)=O	ZINC000013151710	IF	Annotated	Reactive	 
C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2	ZINC000013152674	IF	Annotated	Mild	 
CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1	ZINC000013154659	IF	Annotated	Anodyne	 
C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H](O)C(C)(C)O	ZINC000013307396	IF	Annotated	Anodyne	in-man
C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@H](O)C(C)(C)O	ZINC000013307398	IF	Annotated	Anodyne	in-man
C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@@H](O)C(C)(C)O	ZINC000013307400	IF	Annotated	Anodyne	in-man
C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@@H](O)C(C)(C)O	ZINC000013307403	IF	Annotated	Anodyne	in-man
CCO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@@H]1NC(C)=O	ZINC000013350572	IF	Annotated	Anodyne	 
COc1c(Br)cc(/C=C/C(=O)NCCc2c[nH]c(N)n2)cc1Br	ZINC000013354664	IF	Annotated	Anodyne	 
O=S(=O)(O)Oc1cc2c(cc1O)c1c3[nH]c4ccccc4c3ccc1n2S(=O)(=O)O	ZINC000013359359	IF	Annotated	Bother	 
CC(/C=C/[C@H](C)O)=C\C(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)/C=C(C)/C=C/[C@@H](C)O	ZINC000013372103	IF	Annotated	Anodyne	in-vitro biogenic
C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@]23O[C@]12C(=O)C(O)=CC3=O	ZINC000013373259	IF	Annotated	Mild	 
C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@]23O[C@]12C(=O)C(O)=CC3=O	ZINC000013373260	IF	Annotated	Mild	 
CCC[C@@H](OC(C)=O)C1=C(Br)[C@@](CI)(OC)OC1=O	ZINC000013379612	IF	Annotated	Reactive	 
CCCc1cc(=O)c2c(CC(=O)O)cc(C(=O)O)c(C(=O)c3c(O)cccc3O)c2o1	ZINC000013383371	IF	Annotated	Anodyne	 
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1	ZINC000013424605	IF	Annotated	Anodyne	 
Cn1c(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)nc2ccc(Cl)cc21	ZINC000013439854	IF	Annotated	Anodyne	
CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2	ZINC000013450104	IF	Annotated	Anodyne	
COc1c(O)ccc2c1O[C@@H](CO)[C@@H]2Oc1ccc2c(=O)oc3cc(O)ccc3c2c1O	ZINC000013461118	IF	Annotated	Bother	 
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C/c4ccc(O)cc4)c32)cc1	ZINC000013470438	IF	Annotated	Mild	
C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478591	IF	Annotated	Mild	 
C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478593	IF	Annotated	Mild	 
C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1	ZINC000013478629	IF	Annotated	Anodyne	 
C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1	ZINC000013478631	IF	Annotated	Anodyne	 
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1	ZINC000013478705	IF	Annotated	Mild	 
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1	ZINC000013478707	IF	Annotated	Mild	 
C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478739	IF	Annotated	Anodyne	 
C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478741	IF	Annotated	Anodyne	 
C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1	ZINC000013478803	IF	Annotated	Anodyne	 
C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1	ZINC000013478805	IF	Annotated	Anodyne	 
C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478824	IF	Annotated	Anodyne	 
C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478827	IF	Annotated	Anodyne	 
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	ZINC000013478916	IF	Annotated	Anodyne	 
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	ZINC000013478918	IF	Annotated	Anodyne	 
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1	ZINC000013478981	IF	Annotated	Anodyne	 
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1	ZINC000013478983	IF	Annotated	Anodyne	 
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1	ZINC000013479008	IF	Annotated	Anodyne	 
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1	ZINC000013479010	IF	Annotated	Anodyne	 
CCOC(=O)c1sc(NC(=O)CCN2C[C@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C	ZINC000013479372	IF	Annotated	Anodyne	 
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(CN)CC4)cccc2-3)cc1	ZINC000013492134	IF	Annotated	Anodyne	
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(CO)CC4)cccc2-3)cc1	ZINC000013492136	IF	Annotated	Anodyne	
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)cc1	ZINC000013492145	IF	Annotated	Anodyne	
CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCOCC4)cccc2-3)cc1	ZINC000013492159	IF	Annotated	Anodyne	
CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(O)CC4)cccc2-3)cc1	ZINC000013492160	IF	Annotated	Anodyne	
NC(=O)C1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1	ZINC000013492177	IF	Annotated	Anodyne	
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O	ZINC000013493130	IF	Annotated	Anodyne	
C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O	ZINC000013518186	IF	Annotated	Anodyne	
COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@H]13	ZINC000013522293	IF	Annotated	Anodyne	in-vivo
CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4ccc(C(=O)O)c4)cc3n2n1	ZINC000013532597	IF	Annotated	Anodyne	
Cn1ccc2ccc3c4[nH]c5c(CCNCCO)cccc5c4c4c(c3c21)C(=O)NC4=O	ZINC000013535134	IF	Annotated	Bother	
C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1	ZINC000013545606	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1	ZINC000013545615	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1	ZINC000013545679	IF	Annotated	Anodyne	 
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000013556119	IF	Annotated	Mild	 
COc1ccc(CSC[C@H]2C(=O)N[C@@H](CS)C(=O)N2Cc2ccc(OC)cc2)cc1	ZINC000013556878	IF	Annotated	Mild	
CCCCNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	ZINC000013557173	IF	Annotated	Anodyne	
CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCc3ccccc3[N+](=O)[O-])n2)o1	ZINC000013557273	IF	Annotated	Mild	
COc1ccccc1CC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1	ZINC000013558607	IF	Annotated	Mild	
COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCC(=O)N1	ZINC000013559801	IF	Annotated	Anodyne	
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000013561204	IF	Annotated	Reactive	
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000013561205	IF	Annotated	Reactive	
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000013561207	IF	Annotated	Reactive	
Cc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1	ZINC000013565100	IF	Annotated	Anodyne	 
NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1	ZINC000013580959	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(NC[C@@H](O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000013581033	IF	Annotated	Bother	
CCN1CCN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](/C(C)=N/OCc3ccccc3)[C@@H]2OC)CC1	ZINC000013588336	IF	Annotated	Mild	
CC(Cl)(Cl)[C@@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/c1cccnc1)NC#N	ZINC000013588846	IF	Annotated	Mild	
CC(Cl)(Cl)[C@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/c1cccnc1)NC#N	ZINC000013588847	IF	Annotated	Mild	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C2CC2)C5)CC1	ZINC000013600098	IF	Annotated	Anodyne	
C=CCN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)c1c4n23	ZINC000013600100	IF	Annotated	Mild	
O=C1c2cccc(O)c2C(=O)c2c(OCCN(CCO)Cc3ccccc3)ccc(O)c21	ZINC000013602177	IF	Annotated	Clean	
OCCN1CCN=C1c1ccc(-c2ccc(-c3ccc(C4=NCCN4CCO)cc3)o2)cc1	ZINC000013602502	IF	Annotated	Anodyne	
CN(C)CCc1c(C(=O)OCc2ccccc2)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12	ZINC000013605890	IF	Annotated	Anodyne	
CC(C)OC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	ZINC000013605895	IF	Annotated	Anodyne	
CC(C)c1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1	ZINC000013607972	IF	Annotated	Anodyne	
CCn1cc(CNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)cn1	ZINC000013636599	IF	Annotated	Anodyne	 
CCn1cc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)cn1	ZINC000013636603	IF	Annotated	Anodyne	 
CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2ccncc2)CC1	ZINC000013644376	IF	Annotated	Anodyne	
N=C(N)N1CCc2ccc(SCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1	ZINC000013644409	IF	Annotated	Anodyne	
COc1cc2c(=O)n([C@@H](C)CN(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5	ZINC000013649120	IF	Annotated	Bother	
COc1cc2c(=O)n([C@H](C)CN(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5	ZINC000013649122	IF	Annotated	Bother	
CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F	ZINC000013650284	IF	Annotated	Anodyne	
O=C(O)c1cn(-c2ccc(F)cc2F)c2c(F)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O	ZINC000013650293	IF	Annotated	Anodyne	
O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Oc2ccccc2)cc1	ZINC000013651440	IF	Annotated	Anodyne	
O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Oc2ccccc2)cc1	ZINC000013651441	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](OCCO)[C@H]3COC(=O)N23)cc(OC)c1O	ZINC000013652052	IF	Annotated	Anodyne	
C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1	ZINC000013656421	IF	Annotated	Mild	 
C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1	ZINC000013656556	IF	Annotated	Mild	 
C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1	ZINC000013656795	IF	Annotated	Mild	 
O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1	ZINC000013656797	IF	Annotated	Anodyne	 
O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1	ZINC000013656813	IF	Annotated	Anodyne	 
CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1	ZINC000013656892	IF	Annotated	Anodyne	 
NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000013662171	IF	Annotated	Anodyne	 
COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1	ZINC000013681598	IF	Annotated	Anodyne	
COc1ccc(C(=O)[C@H]2[C@@H]3[C@H]4CO[C@H](O4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)c(OC)c1	ZINC000013704209	IF	Annotated	Anodyne	
CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C	ZINC000013704216	IF	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc2c(c1)CCC1(CCN(CCc3ccc4nonc4c3)CC1)O2	ZINC000013728494	IF	Annotated	Anodyne	
CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)Nc1ccccc1S2	ZINC000013741655	IF	Annotated	Anodyne	
CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)Nc1ccccc1S2	ZINC000013741656	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](Cl)C(=O)[C@@H](C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000013742774	IF	Annotated	Reactive	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](Cl)C(=O)[C@H](C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000013742775	IF	Annotated	Reactive	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O	ZINC000013744341	IF	Annotated	Anodyne	
CCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1	ZINC000013755585	IF	Annotated	Anodyne	
Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1	ZINC000013756716	IF	Annotated	Mild	
Cc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1	ZINC000013756717	IF	Annotated	Mild	
Cc1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1	ZINC000013756718	IF	Annotated	Mild	
Cc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1	ZINC000013756720	IF	Annotated	Mild	
Cc1ccccc1[C@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1	ZINC000013756722	IF	Annotated	Mild	
CC(C)CCC(=O)O[C@@H]1C[C@](OCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O	ZINC000013760881	IF	Annotated	Anodyne	
CN(CCC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2o1	ZINC000013776137	IF	Annotated	Anodyne	
CN(CCC(=O)N[C@H](CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2o1	ZINC000013776139	IF	Annotated	Anodyne	
C=CCN1C(=NC#N)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	ZINC000013779349	IF	Annotated	Mild	
COc1ccc(CCNCCC[C@@H]2Oc3cc4c(cc3NC2=O)OCCO4)cc1OC	ZINC000013780768	IF	Annotated	Anodyne	
COc1ccc(CCNCCC[C@H]2Oc3cc4c(cc3NC2=O)OCCO4)cc1OC	ZINC000013780769	IF	Annotated	Anodyne	
CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/Cc3ccccc3)OC(=O)N2C1=O	ZINC000013812891	IF	Annotated	Mild	
COc1ccc(C(=O)[C@@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1	ZINC000013813063	IF	Annotated	Anodyne	 
COc1ccc(C(=O)[C@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1	ZINC000013813066	IF	Annotated	Anodyne	 
COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1	ZINC000013813069	IF	Annotated	Anodyne	 
COc1ccc(C(=O)[C@H]2[C@@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1	ZINC000013813072	IF	Annotated	Anodyne	 
COc1cccc(CS(=O)(=O)c2nnnn2-c2ccc(F)cc2Br)c1	ZINC000013815236	IF	Annotated	Anodyne	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O	ZINC000013817047	IF	Annotated	Mild	 
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O	ZINC000013817050	IF	Annotated	Mild	 
COCCNCCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(F)cc21	ZINC000013817134	IF	Annotated	Mild	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O	ZINC000013817164	IF	Annotated	Mild	 
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O	ZINC000013817168	IF	Annotated	Mild	 
CC(=O)OCCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(F)cc21	ZINC000013817184	IF	Annotated	Mild	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O	ZINC000013817393	IF	Annotated	Mild	 
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O	ZINC000013817396	IF	Annotated	Mild	 
O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2[nH]c(=O)oc2c1	ZINC000013817632	IF	Annotated	Anodyne	
CCCCc1cc2c(cn1)=C(OC(=O)c1ccc(Cl)nc1)[C@](C)(OC(=O)CC)C(=O)C=2	ZINC000013817882	IF	Annotated	Anodyne	
CCCCc1cc2c(cn1)=C(OC(=O)c1ccc(Cl)nc1)[C@@](C)(OC(=O)CC)C(=O)C=2	ZINC000013817885	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C[C@@H](CCCO)CCCO2)cc1	ZINC000013829142	IF	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@@H](CCCO)CCCO2)cc1	ZINC000013829144	IF	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C[C@H](CCCO)CCCO2)cc1	ZINC000013829146	IF	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCCO)CCCO2)cc1	ZINC000013829148	IF	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1	ZINC000013829195	IF	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1	ZINC000013829197	IF	Annotated	Anodyne	 
O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1	ZINC000013861549	IF	Annotated	Anodyne	
O=c1n(CCNC(=S)Nc2ccc(Br)cn2)c2ccccc2c2ccnn12	ZINC000013861550	IF	Annotated	Anodyne	
OC[C@@H]1COC[C@@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1	ZINC000013861688	IF	Annotated	Anodyne	
OC[C@H]1COC[C@@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1	ZINC000013861689	IF	Annotated	Anodyne	
OC[C@@H]1COC[C@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1	ZINC000013861690	IF	Annotated	Anodyne	
OC[C@H]1COC[C@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1	ZINC000013861691	IF	Annotated	Anodyne	
N[C@@H](CS)C(=O)Nc1ccc(NC(=O)C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1	ZINC000013863778	IF	Annotated	Mild	
C[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1	ZINC000013864134	IF	Annotated	Mild	
C[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(C#N)cc2)CS1	ZINC000013864135	IF	Annotated	Mild	
C[C@@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(C#N)cc2)CS1	ZINC000013864146	IF	Annotated	Mild	
O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1	ZINC000013864292	IF	Annotated	Bother	
CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1	ZINC000013864376	IF	Annotated	Anodyne	
O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000013865040	IF	Annotated	Mild	
O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000013865042	IF	Annotated	Mild	
CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)[C@@H](C)S2	ZINC000013883925	IF	Annotated	Anodyne	
C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@@H](C)N1C	ZINC000013889841	IF	Annotated	Anodyne	
COc1ccccc1[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N	ZINC000135854294	IF	Annotated	Anodyne	 
CC(=O)O[C@]1(C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]12	ZINC000135872135	IF	Annotated	Reactive	
CC(=O)O[C@]1(C)[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]12	ZINC000135872196	IF	Annotated	Reactive	
C/C1=C/C/C=C(/Cl)CC[C@H]2C[C@H](OC(=O)C[C@@H]1O)[C@H]([C@H](O)/C=C(\C)CC(=O)O)O2	ZINC000136213329	IF	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C=CC3=O)C(=O)[C@H](O)C(=C1C)C2(C)C	ZINC000136226666	IF	Annotated	Mild	 
CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1C)C(=O)N1CCOCC1	ZINC000136322655	IF	Annotated	Anodyne	 
CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1C)C(=O)N1CCOCC1	ZINC000136322711	IF	Annotated	Anodyne	 
C=C1CC[C@H]2[C@](C)(COC(C)=O)C[C@H](Cl)C[C@]2(C)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O	ZINC000136384086	IF	Annotated	Reactive	
COn1cc([C@H]2CCN=C(NC(C)=O)N2)c2cc(Br)c(Br)cc21	ZINC000136475878	IF	Annotated	Anodyne	
COn1cc([C@@H]2CCN=C(NC(C)=O)N2)c2cc(Br)c(Br)cc21	ZINC000136475920	IF	Annotated	Anodyne	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000136790631	IF	Annotated	Mild	 
O=C(NC(=S)N1CCNC1=S)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	ZINC000137022709	IF	Annotated	Anodyne	 
CC(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1Cc1ccccc1	ZINC000137220330	IF	Annotated	Anodyne	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000137284203	IF	Annotated	Mild	
CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	ZINC000137292005	IF	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	ZINC000137292063	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CC(C)(C)[C@]2(O)C[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@@H]34)[C@@]2(C)[C@H]1OC(C)=O	ZINC000137425036	IF	Annotated	Anodyne	
C=C(C)[C@H](O)CC[C@@]1(C)[C@@H](O)C=C(CO)C(=O)/C(=C\C(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000137425545	IF	Annotated	Mild	
CC(C)(C)[C@H]1C(=O)[C@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1	ZINC000137939499	IF	Annotated	Anodyne	
CC(C)(C)[C@H]1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1	ZINC000137939598	IF	Annotated	Anodyne	
COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccc7c(c6N(C(=O)OC)[C@]15CC2)OCO7)[C@@H]43	ZINC000137954393	IF	Annotated	Anodyne	
C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	ZINC000138019665	IF	Annotated	Mild	
C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)C=CC(=O)[C@]21C	ZINC000138049012	IF	Annotated	Mild	
COc1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2	ZINC000138134879	IF	Annotated	Clean	 
C=C[C@H](Cl)[C@@](C)(O)c1cc(=O)c2c(CO)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O	ZINC000138267085	IF	Annotated	Reactive	
Cc1c(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)[n+](=O)c2ccccc2n1O	ZINC000138309905	IF	Annotated	Anodyne	 
COc1ccc2c(c1)[n+](=O)c(C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C)c(C)n2O	ZINC000138311774	IF	Annotated	Anodyne	 
C[C@]1(c2ccc(S(N)(=O)=O)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	ZINC000138767284	IF	Annotated	Anodyne	
C[C@@]1(c2ccc(S(N)(=O)=O)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	ZINC000138767416	IF	Annotated	Anodyne	
O=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)/C=C\c2ccc(O)cc2)CCCCN1	ZINC000138825897	IF	Annotated	Anodyne	
O=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)/C=C/c2ccc(O)cc2)CCCCN1	ZINC000138826028	IF	Annotated	Anodyne	
COc1ccc(OC)c(S(=O)(=O)N(Cc2c(F)cccc2F)[C@@H]2CCN(C#N)C2)c1	ZINC000139037048	IF	Annotated	Anodyne	 
CC[C@H](C)[C@H]1C(=O)[C@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1	ZINC000139659257	IF	Annotated	Anodyne	
CC[C@H](C)[C@H]1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1	ZINC000139659504	IF	Annotated	Anodyne	
C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O	ZINC000139927114	IF	Annotated	Anodyne	 
COC(=O)[C@H]1C(C=O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	ZINC000139964630	IF	Annotated	Reactive	 
CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@H](C)C(=O)NO	ZINC000014299654	IF	Annotated	Mild	
CC(C)C1=C2C3=CC=C(C=O)C[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000014447179	IF	Annotated	Reactive	in-man endogenous
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000014447182	IF	Annotated	Reactive	in-man endogenous
CC(C)C1=C2C3=CC=C(C=O)C[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000014447184	IF	Annotated	Reactive	in-man endogenous
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000014447186	IF	Annotated	Reactive	in-man endogenous
COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@H]45)[C@@H]3C2)cc1OC	ZINC000014487439	IF	Annotated	Anodyne	
Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C2(C)CC2)n1	ZINC000140016754	IF	Annotated	Anodyne	 
Cc1nc(NC(=O)N2C[C@@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1	ZINC000140016919	IF	Annotated	Anodyne	 
Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1	ZINC000140024804	IF	Annotated	Anodyne	 
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000140154568	IF	Annotated	Anodyne	
C=C(C)[C@H]1C/C=C(/C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2\C=C(C(=O)OC)[C@@](OC)(C1)O2	ZINC000140219199	IF	Annotated	Mild	
C[C@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)[C@H](O)C[C@]2(C)[C@H]1C3	ZINC000140259732	IF	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000140386242	IF	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000140386396	IF	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000140386545	IF	Annotated	Anodyne	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O	ZINC000140452422	IF	Annotated	Mild	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)CO	ZINC000140542716	IF	Annotated	Anodyne	 
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](O)CO	ZINC000140542894	IF	Annotated	Anodyne	 
C#C/C=C\C[C@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@@H](OC(C)=O)[C@H](Cl)C[C@H]1OC(C)=O	ZINC000140616476	IF	Annotated	Reactive	
CCCC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@@]12[C@H]43	ZINC000140743969	IF	Annotated	Anodyne	
Cc1cn(C[C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)c(=O)[nH]c1=O	ZINC000140809349	IF	Annotated	Anodyne	 
CC(=O)O[C@]1(C)CCC[C@@](C)(O)[C@@H]2O[C@H]([C@@H]1O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O	ZINC000141163347	IF	Annotated	Anodyne	
CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)(C)C)N(CCC(C)C)C1=O	ZINC000141541915	IF	Annotated	Mild	
C[C@H](CO)NCc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)nc1	ZINC000141660100	IF	Annotated	Anodyne	 
COc1cc(-c2cc3ncccc3c(O[C@@H](C)[C@@H]3CC(=O)NO3)n2)cc(OC)c1OC	ZINC000141876070	IF	Annotated	Anodyne	 
COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@@H]3CC(=O)NO3)n2)cc(OC)c1OC	ZINC000141876280	IF	Annotated	Anodyne	 
COc1cc(-c2cc3ncccc3c(O[C@@H](C)[C@H]3CC(=O)NO3)n2)cc(OC)c1OC	ZINC000141876479	IF	Annotated	Anodyne	 
COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CC(=O)NO3)n2)cc(OC)c1OC	ZINC000141876679	IF	Annotated	Anodyne	 
COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1O[C@H]1CCOC1	ZINC000141905363	IF	Annotated	Anodyne	 
COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1O[C@@H]1CCOC1	ZINC000141907250	IF	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)n1	ZINC000142131694	IF	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)n1	ZINC000142131909	IF	Annotated	Anodyne	 
CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F	ZINC000142145317	IF	Annotated	Anodyne	 
COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(N)N(CCc2nccs2)C1=O	ZINC000142283495	IF	Annotated	Mild	
COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CCc2nccs2)C1=O	ZINC000142283674	IF	Annotated	Mild	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1	ZINC000142323151	IF	Annotated	Anodyne	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cn1	ZINC000142323365	IF	Annotated	Anodyne	
Cc1onc(-c2cccc(F)c2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1	ZINC000142331549	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccc(F)cc2)[C@H](N)CC3)c1	ZINC000142889706	IF	Annotated	Anodyne	 
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccc(F)cc2)[C@@H](N)CC3)c1	ZINC000142889914	IF	Annotated	Anodyne	 
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccc(F)cc2)[C@H](N)CC3)c1	ZINC000142890109	IF	Annotated	Anodyne	 
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccc(F)cc2)[C@@H](N)CC3)c1	ZINC000142890300	IF	Annotated	Anodyne	 
CC(C)(C)[C@@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142893049	IF	Annotated	Anodyne	 
CC(C)(C)[C@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142893258	IF	Annotated	Anodyne	 
Cc1cc(CNC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)c(=O)[nH]n1	ZINC000142910694	IF	Annotated	Anodyne	 
CO[C@@H](CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O)C(C)C	ZINC000142929471	IF	Annotated	Anodyne	 
CO[C@H](CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O)C(C)C	ZINC000142929682	IF	Annotated	Anodyne	 
CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)cn1	ZINC000142938695	IF	Annotated	Anodyne	 
CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cn1	ZINC000142938923	IF	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2	ZINC000142969982	IF	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2	ZINC000142970180	IF	Annotated	Anodyne	 
COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(C)=O)C2=O	ZINC000142985100	IF	Annotated	Anodyne	 
CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142999124	IF	Annotated	Anodyne	 
CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000142999357	IF	Annotated	Anodyne	 
CCC(O)(CC)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143023881	IF	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCCC3)ccc1-2	ZINC000143045801	IF	Annotated	Anodyne	 
CN(C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1)S(C)(=O)=O	ZINC000143220300	IF	Annotated	Anodyne	 
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O	ZINC000143384402	IF	Annotated	Anodyne	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C	ZINC000143439833	IF	Annotated	Anodyne	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCC2COC2)C3=O)C[C@H]1C	ZINC000143440265	IF	Annotated	Anodyne	 
CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)cn4)c3CO)ncc2c1	ZINC000143440839	IF	Annotated	Anodyne	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2(C)COC2)C3=O)C[C@H]1C	ZINC000143441826	IF	Annotated	Anodyne	 
CC[C@H]1C[C@@]2(CC[C@@H]1OC)Cc1ccc(C#N)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O	ZINC000143443718	IF	Annotated	Anodyne	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C	ZINC000143445830	IF	Annotated	Anodyne	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(Cc2ccncn2)C3=O)C[C@H]1C	ZINC000143465609	IF	Annotated	Anodyne	 
CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4ccc(C(N)=O)n4)c3CO)ncc2c1	ZINC000143509377	IF	Annotated	Anodyne	
Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(N)=O	ZINC000143532886	IF	Annotated	Anodyne	
Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc1C(N)=O	ZINC000143553594	IF	Annotated	Anodyne	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC2CCC2)C(C)C)ccc1OC	ZINC000143675760	IF	Annotated	Anodyne	 
CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(OC)ccc1-n1nccn1	ZINC000143676308	IF	Annotated	Anodyne	 
COC[C@@]1(C(N)=O)CCCN1C(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)n2)s1	ZINC000143699767	IF	Annotated	Anodyne	 
C/C=C1/CN2CC[C@@]34Cc5occc(=O)c5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14	ZINC000143737163	IF	Annotated	Anodyne	
C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O	ZINC000143783422	IF	Annotated	Mild	 
Cc1cccc(N2CCN(Cc3cn[nH]c3-c3ccc4oc(=O)[nH]c(=O)c4c3)CC2)c1C	ZINC000144037664	IF	Annotated	Anodyne	 
CN(C(=O)c1cnn(C)c1C(=O)NCCc1nc(-c2ccccc2)cn1C)C1CCCC1	ZINC000144088306	IF	Annotated	Anodyne	
CCc1cc(-c2nc(CCNC(=O)c3c(C(=O)N4CCC4)cnn3C)c(C)s2)ccn1	ZINC000144116144	IF	Annotated	Anodyne	
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(OCCN2CCN[C@@H](COC)C2)cc1	ZINC000144119197	IF	Annotated	Anodyne	
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C(=O)CN)CC2)cc1	ZINC000144130283	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCN(c3nc4cc(C#N)ccc4nc3NC3CC3)CC2)cc1	ZINC000144348314	IF	Annotated	Anodyne	 
COc1ccc(CN2CCN(c3nc4c(C#N)nccc4nc3NC3CC3)CC2)c(F)c1	ZINC000144386721	IF	Annotated	Anodyne	 
O=S(=O)(c1ccccc1)N1CCN(c2nc3cc(F)ccc3nc2NC2CC2)CC1	ZINC000144459205	IF	Annotated	Anodyne	 
CCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](NC1(C#N)COC1)CC2	ZINC000144565784	IF	Annotated	Mild	
CCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC1(C#N)COC1)CC2	ZINC000144565994	IF	Annotated	Mild	
CCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](NC1(C#N)COC1)CC2	ZINC000144566184	IF	Annotated	Mild	
CCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](NC1(C#N)COC1)CC2	ZINC000144566371	IF	Annotated	Mild	
CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)CO)nc3)cc(-c3ccccn3)c2s1	ZINC000144673996	IF	Annotated	Anodyne	 
CCNC(=O)Nc1nc2cc(-c3cnc([C@H](O)CO)nc3)cc(-c3ccccn3)c2s1	ZINC000144674168	IF	Annotated	Anodyne	 
CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CNC4)nc3)cc(-c3ccccn3)c2s1	ZINC000144716026	IF	Annotated	Anodyne	 
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CC[C@H](N)CC3)c2c1=O	ZINC000144802992	IF	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CC[C@@H](N)CC3)c2c1=O	ZINC000144803195	IF	Annotated	Anodyne	
O=C(c1cc(Cl)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC(OCCO)C1	ZINC000144803996	IF	Annotated	Anodyne	
O=C(c1cc(Cl)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CC(OCCO)C1	ZINC000144804221	IF	Annotated	Anodyne	
CN(CCO)C(=O)c1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	ZINC000144812221	IF	Annotated	Anodyne	
CN(CCO)C(=O)c1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	ZINC000144812429	IF	Annotated	Anodyne	
Cn1cc(-c2cc(C(=O)N3CC(O)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	ZINC000144822650	IF	Annotated	Anodyne	
Cn1cc(-c2cc(C(=O)N3CC(O)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	ZINC000144822863	IF	Annotated	Anodyne	
Cn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	ZINC000144823065	IF	Annotated	Anodyne	
Cn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	ZINC000144823260	IF	Annotated	Anodyne	
CN(CCO)C(=O)c1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	ZINC000144825721	IF	Annotated	Anodyne	
CN(CCO)C(=O)c1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	ZINC000144825914	IF	Annotated	Anodyne	
CC(C)Oc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1	ZINC000144868025	IF	Annotated	Anodyne	 
NC(=O)c1cc(OCCN2CCCOC2=O)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F	ZINC000144909129	IF	Annotated	Anodyne	
NC(=O)c1cc(OCCN2CCCOC2=O)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F	ZINC000144909332	IF	Annotated	Anodyne	
Cn1cc(-c2cc(OCC(CO)CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	ZINC000144912138	IF	Annotated	Anodyne	
Cn1cc(-c2cc(OCC(CO)CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	ZINC000144912349	IF	Annotated	Anodyne	
COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(O)c3c1[C@H](O)OC3=O)OC2=O	ZINC000014514377	IF	Annotated	Anodyne	 
CC(C)CC[C@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)c1sc(=O)n(C)c1C3=O	ZINC000014593994	IF	Annotated	Clean	 
C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C\[C@@](O)(CO)CCNC(=O)OC)n1	ZINC000014611717	IF	Annotated	Mild	 
COc1ccc(Cc2nc(/N=C3/C(=O)N(C)C(=O)N3C)n(C)c2Cc2ccc(O)cc2)cc1	ZINC000014611941	IF	Annotated	Mild	 
COc1ccc(Cc2nc(/N=C3\NC(=O)N(C)C3=O)[nH]c2Cc2ccc(OC)cc2)cc1	ZINC000014611943	IF	Annotated	Mild	 
O=C(O)/C=C/C=C/C=C/[C@@]1(O)C=C(NC(=O)/C=C/C=C/C2CCCCC2)C(=O)[C@@H]2O[C@@H]21	ZINC000014614019	IF	Annotated	Mild	in-vitro
COc1cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc2c1OCO2	ZINC000014616670	IF	Annotated	Anodyne	 
COc1cc(-c2oc3c(OC)c4c(c(OC)c3c(=O)c2OC)OCO4)cc2c1OCO2	ZINC000014616675	IF	Annotated	Anodyne	 
O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1	ZINC000014643155	IF	Annotated	Clean	in-vitro
O=C(Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1	ZINC000014643158	IF	Annotated	Clean	in-vitro
COc1ccc(C[C@H]2COC(=O)[C@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC	ZINC000014646909	IF	Annotated	Anodyne	 
COC(=O)C1=CO[C@@H](C)[C@@H]2CN(C)CCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12	ZINC000014655469	IF	Annotated	Anodyne	 
COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000014681044	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4[C@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000014681046	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000014681047	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000014681049	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	ZINC000014681079	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	ZINC000014681081	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	ZINC000014681083	IF	Annotated	Reactive	in-man endogenous
COc1cc(C)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	ZINC000014681084	IF	Annotated	Reactive	in-man endogenous
C=C(C)[C@@H](C/C=C(\CC(C)=O)C(=O)OC)C[C@@]1(OC)O/C(=C\C(C)=O)C=C1C(=O)OC	ZINC000014694876	IF	Annotated	Mild	 
CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C1CCOCC1)CC2	ZINC000014742670	IF	Annotated	Anodyne	
COc1ccc(OC(C)=O)c2c1C(=O)c1c(cc(OC(C)=O)c(C)c1OC(C)=O)C2=O	ZINC000014760897	IF	Annotated	Clean	 
CC(=O)Oc1cc2oc3c(OC(C)=O)c(OC(C)=O)ccc3c(=O)c2cc1OC(C)=O	ZINC000014764594	IF	Annotated	Bother	 
C[C@@H](CCOc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1	ZINC000014769737	IF	Annotated	Mild	 
COc1cc(C)c2c3c1CO[C@@](C)(O)O[C@@H]1OC(=O)c4c(O)c(C)c(c(c41)O3)OC2=O	ZINC000014828554	IF	Annotated	Anodyne	 
O=CN1CCCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1	ZINC000014879319	IF	Annotated	Anodyne	 
O=CN1CCCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1	ZINC000014879320	IF	Annotated	Anodyne	 
CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](CC(=O)NO)CO[C@@H](CO)[C@@H]1O	ZINC000014880183	IF	Annotated	Mild	in-vivo
CCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)OCC)c3c2-c2c[nH]nc2CC3)cc1	ZINC000014945840	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C\c4ccc(O)cc4)c32)cc1	ZINC000014945903	IF	Annotated	Mild	
CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3nccn3C)c(CC)c2n1	ZINC000014955552	IF	Annotated	Anodyne	
CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1	ZINC000014958755	IF	Annotated	Anodyne	in-vivo
COc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC	ZINC000014974555	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1	ZINC000014976985	IF	Annotated	Anodyne	 
O=C(Nc1cnn(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)c1)c1ccco1	ZINC000014978070	IF	Annotated	Anodyne	 
O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCSCC1	ZINC000014989162	IF	Annotated	Anodyne	 
O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCSCC1	ZINC000014989164	IF	Annotated	Anodyne	 
C[C@@H]1CN(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2cc(Cl)ccc2O1	ZINC000014990385	IF	Annotated	Anodyne	 
C[C@H]1CN(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2cc(Cl)ccc2O1	ZINC000014990387	IF	Annotated	Anodyne	 
CN(C[C@@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	ZINC000014990617	IF	Annotated	Anodyne	 
CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	ZINC000014990619	IF	Annotated	Anodyne	 
CN(C[C@@H]1Cc2ccccc2O1)C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	ZINC000014990621	IF	Annotated	Anodyne	 
CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	ZINC000014990623	IF	Annotated	Anodyne	 
CSc1ccc(C[C@@]2(CCC(=O)NCC(C)(C)N3CCOCC3)CCC(=O)N2)cc1	ZINC000014993342	IF	Annotated	Anodyne	 
CSc1ccc(C[C@]2(CCC(=O)NCC(C)(C)N3CCOCC3)CCC(=O)N2)cc1	ZINC000014993344	IF	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1ccc(C)cc1C	ZINC000014995736	IF	Annotated	Anodyne	 
Nc1nc2c3ccc(NCCN4CCCC4)cc3nc(Cc3ccc4c(c3)OCO4)n2n1	ZINC000145002757	IF	Annotated	Anodyne	 
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(F)c1	ZINC000145040013	IF	Annotated	Anodyne	 
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1ccc(F)c(F)c1	ZINC000145040220	IF	Annotated	Anodyne	 
CCCC(=O)O[C@H]1[C@@H](O)[C@]23[C@H](O)O[C@@H]4OC(=O)[C@H](CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)[C@@H]43	ZINC000145337376	IF	Annotated	Anodyne	
N[C@@H](CO)C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1	ZINC000145465699	IF	Annotated	Anodyne	
N[C@@H](CO)C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1	ZINC000145465889	IF	Annotated	Anodyne	
COc1c(Br)cc(Cc2c3nc(N)nc-3cc[nH]c2=O)cc1Br	ZINC000145655938	IF	Annotated	Anodyne	 
NC(=O)c1cnn2cc(-c3ccc(F)cc3)cc2c1NC12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	ZINC000146158831	IF	Annotated	Anodyne	
NC(=O)c1cnn2cc(-c3ccc(F)cc3)cc2c1NC12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	ZINC000146159035	IF	Annotated	Anodyne	
NC(=O)c1cnn2cc(-c3ccc(F)cc3)cc2c1NC12CC3C[C@](O)(C1)C[C@](O)(C3)C2	ZINC000146159213	IF	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@H](OC(C)=O)/C=C(C)/C=C2/OC(=O)C(COCC)=C21	ZINC000146438414	IF	Annotated	Mild	
Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(S(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1	ZINC000146545499	IF	Annotated	Anodyne	 
C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@@](=N)(=O)CCO)cc2)ncc1Br	ZINC000146791160	IF	Annotated	Anodyne	
C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@@](=N)(=O)CCO)cc2)ncc1Br	ZINC000146791345	IF	Annotated	Anodyne	
C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)CCO)cc2)ncc1Br	ZINC000146791522	IF	Annotated	Anodyne	
C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)CCO)cc2)ncc1Br	ZINC000146791734	IF	Annotated	Anodyne	
Cc1cccnc1-c1cc(N2CCC(NC(=O)CCS(C)(=O)=O)CC2)ncc1Cl	ZINC000146827382	IF	Annotated	Anodyne	 
COc1ccc(-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c(OC)c1	ZINC000146938879	IF	Annotated	Anodyne	 
CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1	ZINC000146953778	IF	Annotated	Anodyne	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)N(C)C)cc2)CC3)cc1	ZINC000147060221	IF	Annotated	Anodyne	 
COc1ccc(OC)c(-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c1	ZINC000147379537	IF	Annotated	Anodyne	 
N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ncc(F)cn5)cc4s3)o2)CC1	ZINC000147410818	IF	Annotated	Mild	
COc1cccc(OC)c1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2	ZINC000147469675	IF	Annotated	Anodyne	 
C[C@@H](Oc1cc(-c2ccc(CS(C)(=O)=O)nc2)cc2ncccc12)[C@H]1CNC(=O)C1	ZINC000147820997	IF	Annotated	Anodyne	
CS(=O)(=O)Cc1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cn1	ZINC000147830639	IF	Annotated	Anodyne	
Cc1ccc(C(=O)NC[C@@H]2CCOC2)cc1Nc1ncnc2cnc(N3CCCC3)nc12	ZINC000148220516	IF	Annotated	Anodyne	
Cc1ccc(C(=O)NC[C@H]2CCOC2)cc1Nc1ncnc2cnc(N3CCCC3)nc12	ZINC000148220697	IF	Annotated	Anodyne	
CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c1C#Cc1ccc(N)nc1	ZINC000148243278	IF	Annotated	Mild	
COC[C@@H](C)NCc1ccc(F)c([C@]23CO[C@@H](c4cnn(C)c4)C[C@H]2CSC(N)=N3)c1	ZINC000148303148	IF	Annotated	Anodyne	 
CCc1ncnc(-c2ccc(C(=O)N(C)CCCO)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148384136	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000148526726	IF	Annotated	Mild	
Cc1ncnc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1	ZINC000148558916	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1	ZINC000148576833	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000148580722	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000148580914	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148592526	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1	ZINC000148636669	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148664069	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCC(O)CC3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000148694460	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148696725	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148696970	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(Cl)c2)c1C#Cc1ccc(N)nc1	ZINC000148698693	IF	Annotated	Mild	
NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(F)cc2)cc1	ZINC000148708927	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N(C)CCOC)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148748854	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1	ZINC000148750240	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1	ZINC000148751741	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000148768844	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148809207	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H]3CO)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148813505	IF	Annotated	Mild	
N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)n[nH]c3n2)cc1	ZINC000148865707	IF	Annotated	Anodyne	 
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148878505	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148878695	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N(C)CCN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148952971	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CCCO3)c(OC)c2)c1C#Cc1ccc(N)nc1	ZINC000148956416	IF	Annotated	Mild	
COCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)cn1	ZINC000149174961	IF	Annotated	Anodyne	
COc1cc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)ccn1	ZINC000149264405	IF	Annotated	Anodyne	
Cc1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)c(C)n1	ZINC000149269302	IF	Annotated	Anodyne	
CC[C@H]1CN2CCC[C@@H]2CN1C(=O)N1Cc2c(CC(=O)c3ccccn3)n[nH]c2C1(C)C	ZINC000149390796	IF	Annotated	Anodyne	 
C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCC(F)(F)F)C3=O)C[C@@H](C)[C@@H]1O	ZINC000149615854	IF	Annotated	Anodyne	 
C[C@H]1C[C@]2(Cc3ccc(Cl)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000149630634	IF	Annotated	Anodyne	 
C[C@H]1C[C@@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CC2CC(F)(F)C2)C1=O	ZINC000149635184	IF	Annotated	Anodyne	 
C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2CC(F)(F)C2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000149638138	IF	Annotated	Anodyne	 
C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000149638795	IF	Annotated	Anodyne	 
Cc1cc(CN2C(=O)[C@]3(N=C2N)c2cc(C#N)ccc2C[C@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1	ZINC000149639020	IF	Annotated	Anodyne	 
CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1	ZINC000149766202	IF	Annotated	Anodyne	 
CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O	ZINC000149795310	IF	Annotated	Reactive	 
CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1O	ZINC000149811385	IF	Annotated	Reactive	 
O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cc(C(F)(F)F)ncn2)c1	ZINC000149862246	IF	Annotated	Anodyne	 
O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1	ZINC000149869552	IF	Annotated	Anodyne	 
O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cn(-c2ccc(OC(F)F)cc2)nn1	ZINC000149876700	IF	Annotated	Anodyne	 
O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2ccnc(C(F)(F)F)n2)c1	ZINC000149904918	IF	Annotated	Anodyne	 
O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2cncc(C(F)(F)F)n2)c1	ZINC000149912138	IF	Annotated	Anodyne	 
O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cnc(C(F)(F)F)cn2)c1	ZINC000149921206	IF	Annotated	Anodyne	 
CCS(=O)(=O)CCC(=O)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21	ZINC000001535882	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC	ZINC000001541539	IF	Annotated	Anodyne	in-vitro biogenic
COC(=O)c1c(C(=O)Cc2cc3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC	ZINC000001563223	IF	Annotated	Anodyne	 
Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(c4ccccc4)C3=S)cc2)n1	ZINC000001576523	IF	Annotated	Anodyne	 
CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@]1(C)O)OCO3	ZINC000001614055	IF	Annotated	Anodyne	 
Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc(S(C)(=O)=O)nc1S(C)(=O)=O	ZINC000001618948	IF	Annotated	Anodyne	
CCOC(=O)C(Cc1c(C=O)[nH]c2ccccc12)(NC(=O)c1ccccc1)C(=O)OCC	ZINC000001619637	IF	Annotated	Anodyne	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(\NC(=O)/C=C/c1ccccc1)C(=O)NN	ZINC000001629733	IF	Annotated	Reactive	
COc1ccc2c(c1OC)C(=O)N/C2=C/c1c(CCN(C)C)cc2c(c1OC)OCO2	ZINC000001635918	IF	Annotated	Anodyne	
CC(=O)c1ccc(N2CCN(C3=C(Cl)C(=O)c4c(O)ccc(O)c4C3=O)CC2)cc1	ZINC000001637742	IF	Annotated	Mild	
COC(=O)N1[C@@H]2[C@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1	ZINC000001639339	IF	Annotated	Anodyne	
COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(OC)c(Br)c(=O)o1	ZINC000001639359	IF	Annotated	Anodyne	
O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2[nH]cnc21	ZINC000001642082	IF	Annotated	Mild	
COC(=O)[C@H]1CCC(=O)N1[C@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1	ZINC000001645058	IF	Annotated	Anodyne	
COC(=O)[C@H]1CCC(=O)N1[C@@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1	ZINC000001645059	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CCC(=O)N1[C@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1	ZINC000001645060	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1	ZINC000001645061	IF	Annotated	Anodyne	
CC(C)(C)n1c(=O)n(C(=O)C(Cl)(Cl)Cl)n(C(=O)C(Cl)(Cl)Cl)c1=O	ZINC000001645254	IF	Annotated	Anodyne	
Cc1[nH]c(=O)nc(NCCNCCO)c1C(=O)Nc1cccc2cc3ccccc3cc12	ZINC000001647200	IF	Annotated	Bother	
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1O	ZINC000001650965	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)Nn2c(O)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1	ZINC000001650967	IF	Annotated	Mild	
N[P@](=O)(OCc1ccc([N+](=O)[O-])o1)N(CCBr)CCBr	ZINC000001651191	IF	Annotated	Reactive	 
CN(C)c1n2c3cc([N+](=O)[O-])ccc3[n+]3c(N(C)C)n4ccccc4c3c2c2cccc[n+]12	ZINC000001651694	IF	Annotated	Bother	
COc1cc([C@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@H]3CCC(=O)N23)cc(OC)c1OC	ZINC000001654655	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@H]3CCC(=O)N32)cc(OC)c1OC	ZINC000001654656	IF	Annotated	Anodyne	
COc1cc([C@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@@H]3CCC(=O)N32)cc(OC)c1OC	ZINC000001654657	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@@H]3CCC(=O)N32)cc(OC)c1OC	ZINC000001654658	IF	Annotated	Anodyne	
COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@@H](C(N)=O)[C@@H]2CC(=O)c1ccc(N)cc1	ZINC000001654872	IF	Annotated	Anodyne	 
Cc1c(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2	ZINC000001655138	IF	Annotated	Anodyne	
C[C@H]1CNC(c2cccc(-c3nc(-c4cccc(C5=N[C@@H](C)CN5)c4)nc(N(C)C)n3)c2)=N1	ZINC000001658581	IF	Annotated	Anodyne	
C[C@H]1CNC(c2cccc(-c3nc(-c4cccc(C5=N[C@H](C)CN5)c4)nc(N(C)C)n3)c2)=N1	ZINC000001658582	IF	Annotated	Anodyne	
C[C@@H]1CNC(c2cccc(-c3nc(-c4cccc(C5=N[C@H](C)CN5)c4)nc(N(C)C)n3)c2)=N1	ZINC000001658584	IF	Annotated	Anodyne	
C[C@H]1CNC(c2ccc(-c3nc(-c4ccc(C5=N[C@@H](C)CN5)cc4)nc(N(C)C)n3)cc2)=N1	ZINC000001658585	IF	Annotated	Anodyne	
C[C@H]1CNC(c2ccc(-c3nc(-c4ccc(C5=N[C@H](C)CN5)cc4)nc(N(C)C)n3)cc2)=N1	ZINC000001658586	IF	Annotated	Anodyne	
C[C@@H]1CNC(c2ccc(-c3nc(-c4ccc(C5=N[C@H](C)CN5)cc4)nc(N(C)C)n3)cc2)=N1	ZINC000001658588	IF	Annotated	Anodyne	
COC(=O)C(C(=O)OC)[C@H]1CC(=O)c2c(Br)sc(Br)c21	ZINC000001658690	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@@H](O)[C@H]1c1cc(OC)c(OC)cc1-2	ZINC000001661612	IF	Annotated	Anodyne	 
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)[C@H]1C(=O)c1cc2ccccc2o1	ZINC000001810032	IF	Annotated	Anodyne	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)[C@@H]1C(=O)c1cc2ccccc2o1	ZINC000001810040	IF	Annotated	Anodyne	
Cc1ccccc1O[C@@H](C)C(=O)NN1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S	ZINC000001863331	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	ZINC000001863621	IF	Annotated	Anodyne	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(O)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2	ZINC000001890469	IF	Annotated	Anodyne	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(O)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2	ZINC000001890474	IF	Annotated	Anodyne	
COC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(/C=C/C=C(/C)C(=O)O)OC2=O)[C@]3(C(=O)OC)CC1	ZINC000001996095	IF	Annotated	Anodyne	 
Cc1nc(N2CCC(C(=O)NCc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12	ZINC000015004006	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1F)c1ccc(N2CCC(NC[C@@H]3COCCO3)CC2)cc1	ZINC000015006449	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1F)c1ccc(N2CCC(NC[C@H]3COCCO3)CC2)cc1	ZINC000015006451	IF	Annotated	Anodyne	 
COC[C@@H]1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1	ZINC000015066232	IF	Annotated	Anodyne	 
COC[C@H]1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1	ZINC000015066233	IF	Annotated	Anodyne	 
O=C(CCn1cncn1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	ZINC000015078821	IF	Annotated	Anodyne	 
O=C(CCn1cncn1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	ZINC000015078823	IF	Annotated	Anodyne	 
O=c1oc2c(O)c(Oc3ccc(O)c(O)c3O)cc3c(=O)oc4c(O)c(O)cc1c4c23	ZINC000015150733	IF	Annotated	Clean	 
C=C(C)[C@H]1C/C=C(/C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2/C=C(C(=O)OC)[C@@](OC)(C1)O2	ZINC000015158834	IF	Annotated	Mild	 
CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203075	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@H]3CC=C(CO)[C@@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203078	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@@H]3CC=C(CO)[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203081	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203083	IF	Annotated	Anodyne	in-man endogenous
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203086	IF	Annotated	Reactive	in-man endogenous
CC(C)C1=C2[C@H]3CC=C(C=O)[C@@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203089	IF	Annotated	Reactive	in-man endogenous
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203090	IF	Annotated	Reactive	in-man endogenous
CC(C)C1=C2[C@H]3CC=C(C=O)[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000015203093	IF	Annotated	Reactive	in-man endogenous
COc1cc(O)c([C@@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)c(O)c1C(C)=O	ZINC000015217320	IF	Annotated	Anodyne	in-vitro biogenic
COc1c(C(C)=O)c(O)cc(O)c1[C@@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc21	ZINC000015217322	IF	Annotated	Anodyne	 
COC/C=C1/C[N+]2([O-])[C@H]3C[C@@]45C(=Nc6c(OC)cc(OC)c(OC)c64)OC[C@H]3[C@H]1C[C@@H]52	ZINC000015252305	IF	Annotated	Bother	
C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC(C)(C)Cl)C3=O)C[C@@H](C)[C@@H]1O	ZINC000150106183	IF	Annotated	Anodyne	 
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4c(c3)OCO4)cc2)C1	ZINC000150115849	IF	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(-n4c(C[C@@H]5CCN(C(=O)C6CC6)C5)n[nH]c4=O)cc3)ccc21	ZINC000150230802	IF	Annotated	Anodyne	
CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4CCO)cc3)c2n1	ZINC000150330057	IF	Annotated	Anodyne	
COc1cc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])cc1OC	ZINC000015778827	IF	Annotated	Bother	 
COC(=O)Cn1c(O)c(/N=N\C(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	ZINC000015836987	IF	Annotated	Clean	
COC1=C/C(=C/c2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)C=C([N+](=O)[O-])C1=O	ZINC000015879031	IF	Annotated	Mild	 
CCOc1cccc(-c2c(C(=O)N/N=C(/C)c3cccs3)nnn2-c2nonc2N)c1	ZINC000015899665	IF	Annotated	Reactive	 
COc1ccc(C2=NO[C@H]3C[C@](C(=O)NC(C)C)(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1	ZINC000015934737	IF	Annotated	Anodyne	 
CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21	ZINC000015934993	IF	Annotated	Anodyne	 
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1	ZINC000015935110	IF	Annotated	Bother	 
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1	ZINC000015935111	IF	Annotated	Bother	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]21C	ZINC000015936626	IF	Annotated	Anodyne	 
COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1	ZINC000015937514	IF	Annotated	Bother	 
COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1	ZINC000015937516	IF	Annotated	Bother	 
CCN1CCN(C(=O)CCc2c(C)c3c(C)nn(-c4ccccc4)c3n(CC)c2=O)CC1	ZINC000015942477	IF	Annotated	Anodyne	 
O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)NCC1CCN(Cc2ccccc2F)CC1	ZINC000015943204	IF	Annotated	Anodyne	 
CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2c(S(=O)(=O)C(C)C)nsc2nc1=O	ZINC000015953228	IF	Annotated	Anodyne	 
Cc1cc(C(=O)NN/C=C2\C=C(Br)C=C([N+](=O)[O-])C2=O)c2ccccc2n1	ZINC000015974071	IF	Annotated	Reactive	 
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)Nc5ccc(F)cc5)(O4)[C@@H]3C2=O)cc1	ZINC000015974125	IF	Annotated	Anodyne	 
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CNC(=S)Nc5ccc(F)cc5)(O4)[C@@H]3C2=O)cc1	ZINC000015974126	IF	Annotated	Anodyne	 
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C\c1cccc(OC)c1	ZINC000015979079	IF	Annotated	Mild	 
CS(=O)(=O)N(CC(=O)N/N=C\c1ccccc1C(=O)O)c1cccc(Cl)c1Cl	ZINC000015985256	IF	Annotated	Reactive	 
CCN(c1ccc(-c2csc(CC(=S)N3CCOCC3)n2)cc1)S(C)(=O)=O	ZINC000016940408	IF	Annotated	Anodyne	 
O=C1OC[C@@H](C2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1	ZINC000165244059	IF	Annotated	Anodyne	 
O=C1OC[C@H](C2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1	ZINC000165244174	IF	Annotated	Anodyne	 
C/C(=C\[C@@H](O)[C@H]1O[C@H](CC/C(Cl)=C/C/C=C2\C=CC(=O)OC2)C[C@H]1O)CC(=O)O	ZINC000166748732	IF	Annotated	Anodyne	
C=C1[C@@H](OC(C)=O)C[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O	ZINC000166794503	IF	Annotated	Reactive	
NC(=O)c1cccc2c(N[C@@H](CCO)C3=CCCC(NC(=O)c4ccccc4)=C3)ncnc12	ZINC000166950560	IF	Annotated	Anodyne	
NC(=O)c1cccc2c(N[C@H](CCO)C3=CCCC(NC(=O)c4ccccc4)=C3)ncnc12	ZINC000166950660	IF	Annotated	Anodyne	
COc1cc(C(=O)NC2=CCCC([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)ccn1	ZINC000166981593	IF	Annotated	Anodyne	
COc1cc(C(=O)NC2=CCCC([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)ccn1	ZINC000166981684	IF	Annotated	Anodyne	
Cc1nc(=O)cc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)[nH]1	ZINC000167099789	IF	Annotated	Anodyne	
Cc1nc(=O)cc(N2C[C@@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)[nH]1	ZINC000167099921	IF	Annotated	Anodyne	
Cc1nc(=O)cc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@@H]3C2)[nH]1	ZINC000167100019	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-c2ncccn2)c1	ZINC000167123170	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c(-c2ncccn2)c1	ZINC000167123275	IF	Annotated	Anodyne	
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H]3CO)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000167341816	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3[C@H]4C[C@@H]3N4C)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000167342733	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)NCC3(C)COC3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000167359226	IF	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1	ZINC000167402225	IF	Annotated	Mild	
Cc1ccc(-c2nc(N3CCC(NS(C)(=O)=O)CC3)ccc2Br)nc1	ZINC000167888813	IF	Annotated	Anodyne	 
COC[C@@H](Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O	ZINC000168140595	IF	Annotated	Anodyne	
COC[C@@H](Nc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O	ZINC000168140699	IF	Annotated	Anodyne	
Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)nc31)CNCC2	ZINC000168716465	IF	Annotated	Anodyne	 
NC(=O)CNc1nc2ccccc2n(C2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1=O	ZINC000168851229	IF	Annotated	Anodyne	
CO[C@H]1[C@@H](O)CC/C(C)=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C[C@@H]1O	ZINC000169290445	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@@H]3S[C@@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	ZINC000169290795	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	ZINC000169290796	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	ZINC000169290797	IF	Annotated	Anodyne	
C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2	ZINC000169291171	IF	Annotated	Anodyne	
C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2	ZINC000169291173	IF	Annotated	Anodyne	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]31	ZINC000169293612	IF	Annotated	Anodyne	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@@H]31	ZINC000169293613	IF	Annotated	Anodyne	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@H]13	ZINC000169293614	IF	Annotated	Anodyne	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@H]13	ZINC000169293615	IF	Annotated	Anodyne	
COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccc(F)cc4)[C@@H](O)C3)c2n1	ZINC000169293996	IF	Annotated	Anodyne	
CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H]1C	ZINC000169294355	IF	Annotated	Anodyne	
CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H]1C	ZINC000169294356	IF	Annotated	Anodyne	
CCOC(=O)c1c2c(c(C)n1C)-c1c(cc(S(=O)(=O)c3ccccc3)c(=O)n1C)CC2	ZINC000169295005	IF	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)CCC[C@H]1C	ZINC000169295461	IF	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)NCc2ccco2)c1	ZINC000169295598	IF	Annotated	Anodyne	 
CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)NCc2ccco2)c1	ZINC000169295599	IF	Annotated	Anodyne	 
CC1=C[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@@H]21	ZINC000169297621	IF	Annotated	Anodyne	 
CC1=C[C@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]12	ZINC000169297622	IF	Annotated	Anodyne	 
C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O	ZINC000169298483	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(/C)[C@@H](O)C/C=C(/C)[C@H]2OC(C)=O	ZINC000169299097	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(/C)[C@@H](O)C/C=C(\C)[C@H]2OC(C)=O	ZINC000169299098	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)[C@@H](O)C/C=C(/C)[C@H]2OC(C)=O	ZINC000169299099	IF	Annotated	Mild	
O=C1C[C@H](C(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)CS1	ZINC000169299277	IF	Annotated	Anodyne	 
CCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	ZINC000169299825	IF	Annotated	Anodyne	 
CCOC(=O)[C@]1(C)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	ZINC000169299826	IF	Annotated	Anodyne	 
CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	ZINC000169299827	IF	Annotated	Anodyne	 
CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	ZINC000169300878	IF	Annotated	Anodyne	
CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@H]3[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	ZINC000169300881	IF	Annotated	Anodyne	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3cccc(F)c3)cc2C[C@@H]1C	ZINC000169300911	IF	Annotated	Anodyne	 
N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@H]3N2CCC3(F)F)C=C1	ZINC000169301705	IF	Annotated	Reactive	
N#CC1=CC[C@H]([C@H]2[C@H]3[C@H](O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3N2CCC3(F)F)C=C1	ZINC000169301706	IF	Annotated	Reactive	
O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000169302018	IF	Annotated	Mild	
CC(=O)N1C[C@@H](c2c[nH]c3ccccc23)C=C[C@H]1C(=O)NS(=O)(=O)c1ccc(C)cc1	ZINC000169304686	IF	Annotated	Anodyne	 
CSC(=S)[C@@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	ZINC000169306420	IF	Annotated	Mild	
CS(=O)(=O)Nc1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1	ZINC000169306665	IF	Annotated	Anodyne	
COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC13CC4CC(CC(C4)C1)C3)C2=O	ZINC000169308871	IF	Annotated	Mild	
NC[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C[C@@H]1c1cc(F)ccc1F	ZINC000169312421	IF	Annotated	Anodyne	
NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1cc(F)ccc1F	ZINC000169312422	IF	Annotated	Anodyne	
NC[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F	ZINC000169312426	IF	Annotated	Anodyne	
NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F	ZINC000169312427	IF	Annotated	Anodyne	
CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169313834	IF	Annotated	Mild	
CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169313835	IF	Annotated	Mild	
CN1C(=O)C[C@@](C(=O)c2ccc(NC(=O)CBr)cc2)(c2ccccc2)C1=O	ZINC000169316439	IF	Annotated	Reactive	
CN1C(=O)C[C@](C(=O)c2ccc(NC(=O)CBr)cc2)(c2ccccc2)C1=O	ZINC000169316440	IF	Annotated	Reactive	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(OC(=O)NC3C=CC=CC=C3)cc2)C(=O)OC1=O	ZINC000169316773	IF	Annotated	Reactive	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)OC1=O	ZINC000169316802	IF	Annotated	Reactive	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)C(=O)OC1=O	ZINC000169316803	IF	Annotated	Reactive	
COc1cc([C@H]2c3cc4c(cc3C[C@H]3CS(=O)(=O)C[C@H]23)OCO4)cc(OC)c1OC	ZINC000169318703	IF	Annotated	Anodyne	
CCC(=O)Nc1cc(NC(=O)CC)cc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	ZINC000169320179	IF	Annotated	Reactive	
COc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC	ZINC000169322086	IF	Annotated	Bother	
COc1cc([C@@H]2[C@H]([N+](=O)[O-])[C@@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC	ZINC000169322091	IF	Annotated	Bother	
CC(=O)c1ccc(NS(C)(=O)=O)c(-c2cc3cc(C(C)=O)ccc3n2S(C)(=O)=O)c1	ZINC000169323471	IF	Annotated	Anodyne	
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21	ZINC000169323664	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)O[C@@H]1C=C[C@@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	ZINC000169324087	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)O[C@H]1C=C[C@@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	ZINC000169324088	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)O[C@@H]1C=C[C@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	ZINC000169324089	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)O[C@H]1C=C[C@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	ZINC000169324090	IF	Annotated	Anodyne	
O=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1ccc(S(=O)(=O)Nc2nccnc2O)cc1	ZINC000169324307	IF	Annotated	Bother	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/C=C/CO	ZINC000169325729	IF	Annotated	Anodyne	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/C=C/CO	ZINC000169325732	IF	Annotated	Anodyne	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/C=C/CO	ZINC000169325737	IF	Annotated	Anodyne	
O=C1C[C@](O)(C(Br)Br)C(Br)=C1Br	ZINC000169326107	IF	Annotated	Reactive	
COC(=O)c1cc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(C(=O)OC)n1	ZINC000169327738	IF	Annotated	Anodyne	
[O-][n+]1onc2ccc(CN3CCN(/C(=N/c4ccccc4)NCc4ccco4)CC3)cc21	ZINC000169328588	IF	Annotated	Mild	
CCCCS(=O)(=O)C[C@@]1(C)OO[C@@H]2C[C@@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169330005	IF	Annotated	Reactive	
CCCCS(=O)(=O)C[C@@]1(C)OO[C@@H]2C[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169330009	IF	Annotated	Reactive	
CCCCS(=O)(=O)C[C@@]1(C)OO[C@H]2C[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169330010	IF	Annotated	Reactive	
COc1cc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OC)c1OC	ZINC000169331402	IF	Annotated	Bother	
CCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)N1CCC=C(N2CCOCC2)C1=O	ZINC000169331806	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3CS(=O)(=O)C[C@@H]32)OCO4)cc(OC)c1OC	ZINC000169333278	IF	Annotated	Anodyne	
CN(C)CCn1nc(CN(C)C)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)c1=O	ZINC000169334263	IF	Annotated	Anodyne	
CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@@H](CCl)C5)c1c4n23	ZINC000169334962	IF	Annotated	Reactive	
Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(Cc4ccccc4)C3=S)cc2)n1	ZINC000169336824	IF	Annotated	Anodyne	
COc1ccc([C@@H]2[C@@H](CNC(C)=O)OC(=O)N2c2ccc(N3CCOCC3)c(F)c2)cc1	ZINC000169338422	IF	Annotated	Anodyne	
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NC(C)=O)c2)c(OC)c1	ZINC000169338512	IF	Annotated	Anodyne	
C[C@@H](N1CCn2cc(C(F)(F)F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000169339813	IF	Annotated	Anodyne	
C[C@@H](N1CCn2cc(C(C)(C)C)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000169339815	IF	Annotated	Anodyne	
C=CCNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	ZINC000169340178	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)C1	ZINC000169340882	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)C1	ZINC000169340886	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)C1	ZINC000169341618	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)C1	ZINC000169341620	IF	Annotated	Mild	
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2[nH]ncc2c1	ZINC000169342471	IF	Annotated	Anodyne	
O=C(NCc1ccc(S(=O)(=O)c2cncc(Cl)c2)cc1)c1cnc2[nH]ncc2c1	ZINC000169342473	IF	Annotated	Anodyne	
CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc([N+](=O)[O-])c(CO)c12	ZINC000169343011	IF	Annotated	Bother	
O=C1[C@H]2CC[C@@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1	ZINC000169343395	IF	Annotated	Mild	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1nc[nH]n1)C2	ZINC000169344756	IF	Annotated	Anodyne	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2C[C@@H](c3nc[nH]n3)C[C@@H]1Cc1[nH]ncc12	ZINC000169344758	IF	Annotated	Anodyne	
O=C(N/N=C/c1ccc(OCCn2cc(C3(O)CCCCC3)nn2)cc1)c1ccncc1	ZINC000169346133	IF	Annotated	Reactive	
N[C@@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(C(=O)O)c2cc(C(F)(F)F)ccc21	ZINC000169346675	IF	Annotated	Anodyne	
N[C@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(C(=O)O)c2cc(C(F)(F)F)ccc21	ZINC000169346678	IF	Annotated	Anodyne	
C/C(=N/NC(=O)c1ccncc1)c1cccc(CN2CCN(Cc3ccccn3)CC2)c1O	ZINC000169348315	IF	Annotated	Reactive	
C=CCn1c(=O)/c(=C\c2cccc(Cl)c2Cl)[nH]c(=O)/c1=C\c1ccccc1OC	ZINC000169348726	IF	Annotated	Mild	 
C=CCn1c(=O)/c(=C\c2ccc(Cl)c(Cl)c2)[nH]c(=O)/c1=C\c1ccccc1OC	ZINC000169348727	IF	Annotated	Mild	 
COCCOc1ccc(-c2ccc(COc3ncccc3C(=O)NCCO)nc2)c(C)c1	ZINC000169349162	IF	Annotated	Anodyne	
CNS(=O)(=O)c1cccnc1OCc1ccc(-c2ccc(OCCOC)cc2C)cn1	ZINC000169349164	IF	Annotated	Anodyne	
O=C(O)C[C@@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)NC1=O	ZINC000169350767	IF	Annotated	Mild	
O=C(O)C[C@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)NC1=O	ZINC000169350768	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CCc4ccccc4)nn3)CC(=O)[C@@]21C	ZINC000169351055	IF	Annotated	Mild	
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1Cl	ZINC000169351695	IF	Annotated	Anodyne	
Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl	ZINC000169351709	IF	Annotated	Anodyne	
Nc1nc(OCc2cn(-c3n[nH]c4nc(C(F)(F)F)ccc34)nn2)cc(C(F)(F)F)n1	ZINC000169351939	IF	Annotated	Anodyne	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCn3cc(-c4ccccc4)nn3)nn2)O1	ZINC000169353718	IF	Annotated	Mild	
COc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC(F)F)c3C)c2c1	ZINC000169353757	IF	Annotated	Anodyne	
C/C(=N\n1c(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1	ZINC000169353769	IF	Annotated	Mild	
Cc1nc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)ccc1C#N	ZINC000169354077	IF	Annotated	Mild	
Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)cc1C#N	ZINC000169354078	IF	Annotated	Mild	
Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)C[C@@H]2F)cc1C#N	ZINC000169354092	IF	Annotated	Mild	
O=C1CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1	ZINC000169354411	IF	Annotated	Anodyne	
CC(C)(C)[C@H]1COC(=O)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000169354807	IF	Annotated	Anodyne	
CC(C)(C)[C@H]1COC(=O)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	ZINC000169355050	IF	Annotated	Anodyne	
CC#CCN1C=C(C(=O)OCC)[C@H](C)N(Cc2ccc(Br)cc2)S1(=O)=O	ZINC000169356415	IF	Annotated	Mild	 
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1[C@@H](O)C3	ZINC000169356525	IF	Annotated	Mild	
C=C1[C@H](O)[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3	ZINC000169356531	IF	Annotated	Mild	
C=C1[C@H]2CC[C@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]3C2)[C@H]1O	ZINC000169356532	IF	Annotated	Mild	
COc1ccc([S@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C\[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	ZINC000169359979	IF	Annotated	Anodyne	
COc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C\[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	ZINC000169359981	IF	Annotated	Anodyne	
CN1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1	ZINC000169362182	IF	Annotated	Anodyne	
C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O	ZINC000169363384	IF	Annotated	Mild	
CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	ZINC000169363906	IF	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	ZINC000169363907	IF	Annotated	Anodyne	
CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCCc3cccc4ccccc34)[C@H]12	ZINC000169364530	IF	Annotated	Mild	
CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCCc3ccc4ccccc4c3)[C@H]12	ZINC000169364646	IF	Annotated	Mild	
CCCCS(=O)(=O)C[C@]1(C)OO[C@@H]2C[C@@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169365054	IF	Annotated	Reactive	
CCCCS(=O)(=O)C[C@]1(C)OO[C@H]2C[C@@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169365056	IF	Annotated	Reactive	
CCCCS(=O)(=O)C[C@]1(C)OO[C@@H]2C[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169365058	IF	Annotated	Reactive	
CCCCS(=O)(=O)C[C@]1(C)OO[C@H]2C[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000169365059	IF	Annotated	Reactive	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000169368843	IF	Annotated	Reactive	
Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000169368844	IF	Annotated	Reactive	
C/C=C1\CN2CC[C@@]34Cc5occc(=O)c5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14	ZINC000169490463	IF	Annotated	Anodyne	
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c(OC)c1	ZINC000169549408	IF	Annotated	Mild	 
CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)[C@@]41COC(=O)[C@H]1[C@H]5O	ZINC000169639579	IF	Annotated	Anodyne	
CC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1C[C@@H]2OC(=O)C[C@@]24C=CCN2CC[C@@]31[C@H]24	ZINC000169671362	IF	Annotated	Clean	
COC(=O)[C@@]1(C)C[C@H]2O[C@H]2[C@]2(C)C3=C(C)C(=O)O[C@H](c4ccoc4)[C@H]3[C@H](OC(C)=O)[C@H]12	ZINC000169675785	IF	Annotated	Anodyne	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O	ZINC000169684601	IF	Annotated	Anodyne	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O	ZINC000169684602	IF	Annotated	Anodyne	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O	ZINC000169684603	IF	Annotated	Anodyne	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O	ZINC000169684604	IF	Annotated	Anodyne	
COC[C@H](Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O	ZINC000169684943	IF	Annotated	Anodyne	
COC[C@H](Nc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O	ZINC000169684944	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cn3)c2)c2cnc(N)nc21	ZINC000169686156	IF	Annotated	Mild	
Cn1cc(C(=O)c2cncc(NC(=O)Cn3cnc(Cl)c3Cl)c2)c2cncnc21	ZINC000169686333	IF	Annotated	Anodyne	
CCOc1cc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1	ZINC000169686895	IF	Annotated	Mild	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)[C@H]1C(=O)c1cc2ccccc2o1	ZINC000169687247	IF	Annotated	Anodyne	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)[C@H]1C(=O)c1cc2ccccc2o1	ZINC000169687248	IF	Annotated	Anodyne	
Cc1ccc([C@@H]2[C@@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1	ZINC000169687499	IF	Annotated	Anodyne	
Cc1ccc([C@H]2[C@@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1	ZINC000169687500	IF	Annotated	Anodyne	
Cc1ccc([C@@H]2[C@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1	ZINC000169687501	IF	Annotated	Anodyne	
Cc1ccc([C@H]2[C@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1	ZINC000169687502	IF	Annotated	Anodyne	
COc1cc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O	ZINC000169687631	IF	Annotated	Anodyne	
COc1cc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O	ZINC000169687632	IF	Annotated	Anodyne	
COc1cc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O	ZINC000169687633	IF	Annotated	Anodyne	
COc1cc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O	ZINC000169687634	IF	Annotated	Anodyne	
COc1c[c-](/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1=O	ZINC000169688545	IF	Annotated	Reactive	
CCN(CC)c1ccc(/N=C/c2c(O)n(-c3cc(OC)ccc3OC)c(=O)[nH]c2=O)cc1	ZINC000169688760	IF	Annotated	Mild	
COc1cc([C@@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)ccc1OC(=O)N1CCOCC1	ZINC000169688785	IF	Annotated	Mild	
COc1cc([C@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)ccc1OC(=O)N1CCOCC1	ZINC000169688786	IF	Annotated	Mild	
COC(=O)c1cc(C(=O)OC)cc(-n2c(O)cc(NNC(=O)c3ccc(C)cc3)c2O)c1	ZINC000169689319	IF	Annotated	Reactive	
O=C(N/N=C/[c-]1cc([N+](=O)[O-])ccc1=O)/C(=C\c1cccs1)NC(=O)c1ccccc1	ZINC000169690138	IF	Annotated	Reactive	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)[C@@H]1C(=O)c1cc2ccccc2o1	ZINC000169690218	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)[C@H]1C(=O)c1cc2ccccc2o1	ZINC000169690219	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)[C@@H]1C(=O)c1cc2ccccc2o1	ZINC000169690220	IF	Annotated	Anodyne	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)[C@H]1C(=O)c1cc2ccccc2o1	ZINC000169690221	IF	Annotated	Anodyne	
CCCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2	ZINC000169690877	IF	Annotated	Mild	
CCCc1[nH]nc2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2	ZINC000169690878	IF	Annotated	Mild	
CCOc1cc([C@@H]2c3c(n[nH]c3CC)OC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1	ZINC000169690883	IF	Annotated	Mild	
CCOc1cc([C@H]2c3c(n[nH]c3CC)OC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1	ZINC000169690884	IF	Annotated	Mild	
CCCc1[nH]nc2c1[C@@H](c1ccc(OC(=O)N3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2	ZINC000169690979	IF	Annotated	Mild	
CCCc1[nH]nc2c1[C@H](c1ccc(OC(=O)N3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2	ZINC000169690980	IF	Annotated	Mild	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(O)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2	ZINC000169691321	IF	Annotated	Anodyne	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(O)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2	ZINC000169691322	IF	Annotated	Anodyne	
O=c1c([N+](=O)[O-])ccc[c-]1C/N=N/c1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000169691636	IF	Annotated	Clean	
COC(=O)/C(C(C)=O)=C1\C=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O	ZINC000169691774	IF	Annotated	Mild	
COc1ccc(C/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1	ZINC000169692313	IF	Annotated	Clean	
CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](c1[nH]c3ccccc3c1N=O)C(=O)N2	ZINC000169692421	IF	Annotated	Anodyne	
CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)[C@H](c1[nH]c3ccccc3c1N=O)C(=O)N2	ZINC000169692422	IF	Annotated	Anodyne	
CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@@H](C#N)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000169693218	IF	Annotated	Mild	
CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@H](C#N)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000169693219	IF	Annotated	Mild	
CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@@H](C#N)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000169693220	IF	Annotated	Mild	
CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@H](C#N)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000169693221	IF	Annotated	Mild	
COc1ccc([CH-]/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1	ZINC000169693259	IF	Annotated	Clean	
CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1cccnc1OCCO	ZINC000169695303	IF	Annotated	Anodyne	
CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1cccnc1OCCO	ZINC000169695304	IF	Annotated	Anodyne	
CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1cccnc1OCCO	ZINC000169695305	IF	Annotated	Anodyne	
CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1cccnc1OCCO	ZINC000169695306	IF	Annotated	Anodyne	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1	ZINC000169697505	IF	Annotated	Mild	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(F)(F)F)s2)s1)C(F)(F)F	ZINC000169697723	IF	Annotated	Anodyne	
Cc1cnc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)c1	ZINC000169699473	IF	Annotated	Anodyne	
COCCOc1ccc2c(c1)[C@@]1(N=C(N)N(C3CCC3)C1=O)C1(CCC(OC)CC1)C2	ZINC000169700467	IF	Annotated	Anodyne	
COCCOc1ccc2c(c1)[C@]1(N=C(N)N(C3CCC3)C1=O)C1(CCC(OC)CC1)C2	ZINC000169700468	IF	Annotated	Anodyne	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCO2)C1=O	ZINC000169700469	IF	Annotated	Mild	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@H]2CCO2)C1=O	ZINC000169700470	IF	Annotated	Mild	
COC1CCC2(CC1)Cc1ccc(CN3CCC(F)(F)C3)cc1[C@@]21N=C(N)N(C)C1=O	ZINC000169700471	IF	Annotated	Anodyne	
COC1CCC2(CC1)Cc1ccc(CN3CCC(F)(F)C3)cc1[C@]21N=C(N)N(C)C1=O	ZINC000169700472	IF	Annotated	Anodyne	
CN1CCN(c2nccn3c(-c4cccc(N[C@@H](CN)c5ccccc5)n4)cnc23)CC1	ZINC000169701238	IF	Annotated	Anodyne	
CN1CCN(c2nccn3c(-c4cccc(N[C@H](CN)c5ccccc5)n4)cnc23)CC1	ZINC000169701239	IF	Annotated	Anodyne	
CN1CCN(c2nccn3c(-c4ccnc(N[C@@H](CCN)c5ccsc5)n4)cnc23)CC1	ZINC000169701252	IF	Annotated	Anodyne	
CN1CCN(c2nccn3c(-c4ccnc(N[C@H](CCN)c5ccsc5)n4)cnc23)CC1	ZINC000169701253	IF	Annotated	Anodyne	
c1ccc(CNc2nccc(-c3cnc4c(NCCN5CCOCC5)nccn34)n2)cc1	ZINC000169701254	IF	Annotated	Anodyne	
COc1cccc(CO)c1C(=O)N1CC[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1	ZINC000169701339	IF	Annotated	Anodyne	
COc1cccc(CO)c1C(=O)N1CC[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1	ZINC000169701341	IF	Annotated	Anodyne	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1	ZINC000169701424	IF	Annotated	Anodyne	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)cnn1[C@H](CO)c1ccc(Cl)c(F)c1	ZINC000169701507	IF	Annotated	Anodyne	
O=C1CCCN1CC1(O)CCC2(CCN(c3ccc([C@@H](O)C(F)(F)F)cc3)C2=O)CC1	ZINC000169701640	IF	Annotated	Anodyne	
CN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(F)cc2)CC3)n1	ZINC000169702349	IF	Annotated	Anodyne	
COc1cc([C@H](CO)Nc2nc(Nc3cc(C(C)(C)C)n(C)n3)c3c[nH]nc3n2)ccn1	ZINC000169702575	IF	Annotated	Anodyne	
CC(C)c1nn(-c2ccc(C(N)=O)c(N)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12	ZINC000169703513	IF	Annotated	Anodyne	
CC(C)c1nn(-c2ccc(C(N)=O)cc2N)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12	ZINC000169703514	IF	Annotated	Anodyne	
Cc1cc(C(N)=O)ncc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21	ZINC000169703521	IF	Annotated	Anodyne	
C[C@@H]1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2	ZINC000169703621	IF	Annotated	Anodyne	
C[C@H]1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2	ZINC000169703622	IF	Annotated	Anodyne	
C[C@@H]1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2	ZINC000169703623	IF	Annotated	Anodyne	
C[C@H]1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2	ZINC000169703624	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)NCCCCCNC(=O)c1cc(-c2ccncc2)n2ncnc(N)c12	ZINC000169704071	IF	Annotated	Anodyne	
O=C(NC1(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	ZINC000169704181	IF	Annotated	Anodyne	
O=C(NC1(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12	ZINC000169704182	IF	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](O)C1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	ZINC000169704238	IF	Annotated	Anodyne	
C[C@@H](NC(=O)c1cnn2ccc(N3C[C@@H](O)C[C@@H]3c3cccc(F)c3)nc12)C(F)(F)F	ZINC000169704280	IF	Annotated	Anodyne	
C[C@H](NC(=O)c1cnn2ccc(N3C[C@@H](O)C[C@@H]3c3cccc(F)c3)nc12)C(F)(F)F	ZINC000169704281	IF	Annotated	Anodyne	
CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](NC(C)=O)C5)c34)cnn2C)cc1	ZINC000169706082	IF	Annotated	Anodyne	
CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(NC(=O)OC)C5)c34)cnn2C)cc1	ZINC000169706083	IF	Annotated	Anodyne	
O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(C3CCOCC3)n2)CN1	ZINC000169707127	IF	Annotated	Anodyne	
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCCO)c2)c1	ZINC000169707326	IF	Annotated	Anodyne	
O=C1Nc2ncc(/C=C/C(=O)N3CCC(COc4ccc(F)cc4)CC3)cc2C[C@H]1CO	ZINC000169707530	IF	Annotated	Anodyne	
O=C1Nc2ncc(/C=C/C(=O)N3CCC(COc4ccc(F)cc4)CC3)cc2C[C@@H]1CO	ZINC000169707531	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)nn3)c2)c2cncnc21	ZINC000169707657	IF	Annotated	Anodyne	
CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1	ZINC000169707673	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn4cccnc4n3)c2)c2cncnc21	ZINC000169707701	IF	Annotated	Anodyne	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21	ZINC000169707763	IF	Annotated	Mild	
N#Cc1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C4COC4)c4ncncc34)c2)cc1	ZINC000169707775	IF	Annotated	Mild	
N#Cc1cccc(CC(=O)Nc2cncc(C(=O)c3cn(C4COC4)c4ncncc34)c2)c1	ZINC000169707778	IF	Annotated	Mild	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cnc(N)nc21	ZINC000169707803	IF	Annotated	Anodyne	
CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)nn1	ZINC000169707808	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cnc(N)nc21	ZINC000169707813	IF	Annotated	Anodyne	
Cc1nc(Cl)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1	ZINC000169707910	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccn4ncnc4c3)c2)c2cncnc21	ZINC000169707953	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4ncccn4n3)c2)c2cncnc21	ZINC000169707954	IF	Annotated	Anodyne	
COc1cc(OC)nc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1	ZINC000169707983	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnn4cccnc34)c2)c2cncnc21	ZINC000169707995	IF	Annotated	Anodyne	
COCc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1C	ZINC000169708001	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4nccn4c3)c2)c2cncnc21	ZINC000169708012	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nnc4n3CCCC4)c2)c2cncnc21	ZINC000169708019	IF	Annotated	Anodyne	
CC(C)(O)Cn1cc2c(n1)CN([C@H]1CS[C@@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2	ZINC000169708404	IF	Annotated	Anodyne	
CC(C)(O)Cn1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2	ZINC000169708405	IF	Annotated	Anodyne	
CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nnc(NCCO)o4)cc3)c2n1	ZINC000169708437	IF	Annotated	Anodyne	
CN1C(=O)Cc2ccc(-c3csc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3F)cc21	ZINC000169708968	IF	Annotated	Mild	
CN1C(=O)Cc2ccc(-c3csc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3F)cc21	ZINC000169708969	IF	Annotated	Mild	
N#C[C@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000169708975	IF	Annotated	Mild	
CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21	ZINC000169708980	IF	Annotated	Mild	
CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21	ZINC000169708981	IF	Annotated	Mild	
CC(=O)c1cn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12	ZINC000169709012	IF	Annotated	Anodyne	
O=C1N=Nc2nc(CN3CCCN(S(=O)(=O)c4ccccc4)CC3)nc3cccc1c23	ZINC000169710164	IF	Annotated	Anodyne	
O=C1N=Nc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)nc3cccc1c23	ZINC000169710173	IF	Annotated	Anodyne	
Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12	ZINC000169710900	IF	Annotated	Anodyne	
O=C(O)CNC(=O)c1nc(-c2ccccc2)c2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710934	IF	Annotated	Anodyne	
O=C(O)CCNC(=O)c1ncc2c(c1O)C[C@@H](c1ccccc1)C(=O)N2Cc1ccccc1	ZINC000169711004	IF	Annotated	Anodyne	
O=C(O)CCNC(=O)c1ncc2c(c1O)C[C@H](c1ccccc1)C(=O)N2Cc1ccccc1	ZINC000169711005	IF	Annotated	Anodyne	
O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1O	ZINC000169711020	IF	Annotated	Anodyne	
O=C(O)CCNC(=O)c1ncc2c(cc(Cc3ccccc3)c(=O)n2-c2ccccc2)c1O	ZINC000169711021	IF	Annotated	Anodyne	
Cn1c(=O)c(-c2ccccc2)cc2c(O)c(C(=O)NCCC(=O)O)nc(-c3cccnc3)c21	ZINC000169711048	IF	Annotated	Anodyne	
Cc1cc(CN2CC[C@@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O	ZINC000169711446	IF	Annotated	Anodyne	
Cc1cc(CN2CC[C@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O	ZINC000169711447	IF	Annotated	Anodyne	
Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nc(C5CC5)nc(OC(F)F)c4C3)ncnn12	ZINC000169711772	IF	Annotated	Anodyne	
Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)n(C)c(=O)c4C3)ncnn12	ZINC000169711773	IF	Annotated	Anodyne	
COc1ccc2c(c1OCCF)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2	ZINC000169711806	IF	Annotated	Anodyne	
CCOC(=O)/C(=C1/C(=O)C(=O)c2ccccc2C1=O)c1c(O)c(O)c2ccccc2c1O	ZINC000169714723	IF	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3scc(C)c3C)cc2)C(=O)[C@@H](C)C1=O	ZINC000169715186	IF	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3scc(C)c3C)cc2)C(=O)[C@H](C)C1=O	ZINC000169715187	IF	Annotated	Mild	
C=c1[nH]n(-c2ccccc2)c(=O)/c1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1	ZINC000169715664	IF	Annotated	Anodyne	
O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CC=C(n2c(=O)nc3cccc[c-]32)CC1	ZINC000169717090	IF	Annotated	Bother	
O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC(n2c(=O)nc3cccc[c-]32)CC1	ZINC000169717091	IF	Annotated	Bother	
CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O[C@@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O	ZINC000169718173	IF	Annotated	Anodyne	
CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O[C@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O	ZINC000169718174	IF	Annotated	Anodyne	
O=[N+]([O-])c1cccc(S(=O)(=O)NCCCCCCNc2n[s+]c3[nH]ccn23)c1	ZINC000169718770	IF	Annotated	Bother	
O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCNc2n[s+]c3[nH]ccn23)cc1	ZINC000169718775	IF	Annotated	Bother	
O=Cn1ccnc1N(CCCn1c(O)c2n(c1=O)Cc1ccccc1C2)Cc1ccccc1	ZINC000169718925	IF	Annotated	Anodyne	
CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)N1Cc1ccc(F)cc1	ZINC000169719339	IF	Annotated	Anodyne	
CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)N1Cc1ccc(F)cc1	ZINC000169719340	IF	Annotated	Anodyne	
C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@H](C[C@](C)(O)C(=O)O)C1=O	ZINC000169721107	IF	Annotated	Anodyne	
C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@H]1C(=O)N[C@H](C[C@](C)(O)C(=O)O)C1=O	ZINC000169721108	IF	Annotated	Anodyne	
C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@H](C[C@@](C)(O)C(=O)O)C1=O	ZINC000169721109	IF	Annotated	Anodyne	
C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@H]1C(=O)N[C@H](C[C@@](C)(O)C(=O)O)C1=O	ZINC000169721110	IF	Annotated	Anodyne	
COc1cc(C/N=N/c2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1O	ZINC000169722473	IF	Annotated	Clean	
C[C@@]12C[C@@H](O)[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727129	IF	Annotated	Mild	
C[C@@]12O[C@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727130	IF	Annotated	Mild	
C[C@@]12C[C@@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727131	IF	Annotated	Mild	
C[C@]12C[C@@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727132	IF	Annotated	Mild	
C[C@@]12C[C@H](O)[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727133	IF	Annotated	Mild	
C[C@@]12O[C@](C)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727134	IF	Annotated	Mild	
C[C@@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727135	IF	Annotated	Mild	
C[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O	ZINC000169727136	IF	Annotated	Mild	
CCN1C[C@@H](OC(=O)c2ccccc2-n2c(O)cc(C)c2O)[C@@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]21	ZINC000169729225	IF	Annotated	Anodyne	
CCN1C[C@H](OC(=O)c2ccccc2-n2c(O)cc(C)c2O)[C@@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]21	ZINC000169729226	IF	Annotated	Anodyne	
C[C@@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1	ZINC000017147953	IF	Annotated	Anodyne	
C[C@H]1C[C@H](C)C(=O)[C@@H]([C@@H](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1	ZINC000017147957	IF	Annotated	Anodyne	
C[N+](C)(C)CC(=O)N/N=C(\CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1	ZINC000017188845	IF	Annotated	Reactive	 
N#Cc1ccccc1NC(=O)/C(=N\N)[C@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21	ZINC000017211259	IF	Annotated	Mild	
N#Cc1ccccc1NC(=O)/C(=N\N)[C@@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21	ZINC000017211262	IF	Annotated	Mild	
COC(=O)N1[C@@H]2[C@@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1	ZINC000017249336	IF	Annotated	Anodyne	
COC(=O)N1[C@H]2[C@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1	ZINC000017249340	IF	Annotated	Anodyne	
CCOP(=O)(OCC)[C@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O	ZINC000017254047	IF	Annotated	Anodyne	
O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ncccn2)CC1	ZINC000017299589	IF	Annotated	Anodyne	 
N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1	ZINC000170188843	IF	Annotated	Reactive	
N[C@](CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1	ZINC000170188846	IF	Annotated	Reactive	
CC(C)(C)c1nnc2sc(SCC(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)nn2c1=O	ZINC000017819926	IF	Annotated	Mild	
CC(C)(C)c1nnc2sc(SCC(=O)[C@H](C#N)c3nc4ccccc4[nH]3)nn2c1=O	ZINC000017819930	IF	Annotated	Mild	
CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCN(CC)c2cccc(C)c2)CC1	ZINC000017836796	IF	Annotated	Anodyne	 
O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000018085071	IF	Annotated	Mild	
O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000018085077	IF	Annotated	Mild	
O=C(C1=CC2=N[C@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1	ZINC000018209767	IF	Annotated	Anodyne	 
O=C(C1=CC2=N[C@H](c3ccco3)C[C@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1	ZINC000018209771	IF	Annotated	Anodyne	 
O=C(C1=CC2=N[C@@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1	ZINC000018209775	IF	Annotated	Anodyne	 
O=C(C1=CC2=N[C@@H](c3ccco3)C[C@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1	ZINC000018209779	IF	Annotated	Anodyne	 
NC(=S)N/N=C(\Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1	ZINC000018211487	IF	Annotated	Mild	
COc1ccc(CCN2C(=O)C[C@H](C(N)=O)SC2=Nc2ccc(F)cc2)cc1OC	ZINC000018246173	IF	Annotated	Anodyne	 
Cn1cccc1C(=O)NC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2	ZINC000018255776	IF	Annotated	Anodyne	 
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000018323407	IF	Annotated	Anodyne	
CCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CC1)OCC	ZINC000019362258	IF	Annotated	Anodyne	
Cc1cccc2c1Oc1cc(Cl)ccc1[C@H]2NC(=O)CCN1CCN(CCO)CC1	ZINC000019365423	IF	Annotated	Anodyne	
Cc1cccc2c1Oc1cc(Cl)ccc1[C@@H]2NC(=O)CCN1CCN(CCO)CC1	ZINC000019372647	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	ZINC000019529752	IF	Annotated	Anodyne	 
CC(=O)N(C1=C(NCCO)C(=O)c2ccccc2C1=O)c1cccc(Br)c1	ZINC000019720613	IF	Annotated	Mild	 
OCCN1CCN(Cc2ccc3c(c2)CN(Cc2cccc4ncccc24)CCO3)CC1	ZINC000019740749	IF	Annotated	Anodyne	 
CCS(=O)(=O)c1ncc(CN2CCC[C@@H](c3nc4ccccc4[nH]3)C2)n1CCOC	ZINC000019743931	IF	Annotated	Anodyne	 
CCS(=O)(=O)c1ncc(CN2CCC[C@H](c3nc4ccccc4[nH]3)C2)n1CCOC	ZINC000019743933	IF	Annotated	Anodyne	 
COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(Cc1cccc(C)n1)CC2	ZINC000019835995	IF	Annotated	Anodyne	 
CCn1c(=N)n(CCOCCOCCn2c(=N)n(CC)c3ccccc32)c2ccccc21	ZINC000019901283	IF	Annotated	Anodyne	 
C=CCNC(=O)N[C@@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H]2CC(=O)[C@@H]1c1cc(O)ccc12	ZINC000195134090	IF	Annotated	Mild	
C=CCNC(=O)N[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	ZINC000195134100	IF	Annotated	Mild	
C=CCNC(=O)N[C@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H]2CC(=O)[C@@H]1c1cc(O)ccc12	ZINC000195134111	IF	Annotated	Mild	
C=CCNC(=O)N[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	ZINC000195134122	IF	Annotated	Mild	
CC(=O)NC(CCc1ccc(C#CC#C[Si](C)(C)C)cc1)(COC(C)=O)COC(C)=O	ZINC000195151855	IF	Annotated	Mild	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195172913	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195172923	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195172940	IF	Annotated	Anodyne	
CSC(=S)[C@@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	ZINC000195213789	IF	Annotated	Mild	
CSC(=S)[C@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	ZINC000195213805	IF	Annotated	Mild	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@H]4C[C@@H](O[C@]4(C)C2)[C@@H]13	ZINC000195223586	IF	Annotated	Anodyne	
C[C@]12C[C@@]34COC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](C[C@@H]1C4)O2	ZINC000195223600	IF	Annotated	Anodyne	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@@]23C[C@H]4C[C@@H](O[C@]4(C)C2)[C@H]31	ZINC000195223613	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	ZINC000195358015	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195371969	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195371975	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195371981	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000195371988	IF	Annotated	Anodyne	
C/C(CCN1CCCc2nc(C)c(C)cc21)=N/O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000195378871	IF	Annotated	Mild	
O=C1[C@@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1	ZINC000195381228	IF	Annotated	Mild	
O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1	ZINC000195381238	IF	Annotated	Mild	
O=C1[C@@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1	ZINC000195381246	IF	Annotated	Mild	
O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1	ZINC000195381254	IF	Annotated	Mild	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1nc[nH]n1)C2	ZINC000195424093	IF	Annotated	Anodyne	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1nc[nH]n1)C2	ZINC000195424097	IF	Annotated	Anodyne	
O=C1CC=C2[C@@H]3C[C@@H]4N(CC[C@@]45c4cc(O)c(O)cc4N1[C@H]25)C/C3=C\CBr	ZINC000195424188	IF	Annotated	Reactive	
O=C1CC=C2[C@@H]3C[C@@H]4N(CC[C@@]45c4cc(O)c(O)cc4N1[C@H]25)C/C3=C/CBr	ZINC000195424193	IF	Annotated	Reactive	
O=C1CC=C2[C@@H]3N1c1cc(O)c(O)cc1[C@@]31CCN3C/C(=C\CBr)[C@H]2C[C@H]31	ZINC000195424198	IF	Annotated	Reactive	
O=C1CC=C2[C@@H]3N1c1cc(O)c(O)cc1[C@@]31CCN3C/C(=C/CBr)[C@H]2C[C@H]31	ZINC000195424204	IF	Annotated	Reactive	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1C1CCCCC1)[C@H]1[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@@H]2[C@H]31	ZINC000195446343	IF	Annotated	Anodyne	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1C1CCCCC1)[C@H]1[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@@H]2[C@H]31	ZINC000195446350	IF	Annotated	Anodyne	
O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]12	ZINC000195446359	IF	Annotated	Anodyne	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1c(F)cc(F)cc1Br	ZINC000195471051	IF	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1c(F)cc(F)cc1Br	ZINC000195471055	IF	Annotated	Anodyne	 
C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000195472292	IF	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([C@@H](C)c3ccccc3)C(=O)[C@@H]12	ZINC000195489132	IF	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([C@@H](C)c3ccccc3)C(=O)[C@@H]12	ZINC000195489136	IF	Annotated	Mild	
CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	ZINC000195517502	IF	Annotated	Mild	
CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	ZINC000195517503	IF	Annotated	Mild	
C=C(C)[C@H]1CC[C@]2(O)C(=O)O[C@H](C/C(C)=C\c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O	ZINC000195871292	IF	Annotated	Mild	
C=CCc1cc(OC)c(O[C@H](CO)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	ZINC000196655835	IF	Annotated	Mild	
COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC	ZINC000196831346	IF	Annotated	Anodyne	
C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c([Si](C)(C)C)c2n31	ZINC000198088329	IF	Annotated	Mild	in-vitro
COc1cc([C@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1OC	ZINC000198346463	IF	Annotated	Anodyne	 
COc1cc([C@@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1OC	ZINC000198346473	IF	Annotated	Anodyne	 
Cn1c(OC2CCN(c3ccc(CN4CCCC4)cc3)CC2)nc(-c2ccncn2)cc1=O	ZINC000198761917	IF	Annotated	Clean	 
Cn1c(O[C@@H]2CCN(c3ccc(CN4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O	ZINC000198763577	IF	Annotated	Clean	 
Cn1c(O[C@H]2CCN(c3ccc(CN4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O	ZINC000198763593	IF	Annotated	Clean	 
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c2C3=O)C1	ZINC000198894809	IF	Annotated	Clean	
CCCCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C	ZINC000199200637	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C	ZINC000199200653	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCOC)C2	ZINC000199205345	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCOCC1)C2	ZINC000199205737	IF	Annotated	Anodyne	 
COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCOCC1)C2	ZINC000199206335	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCSCC1)C2	ZINC000199218028	IF	Annotated	Anodyne	 
COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccco2)C1=O	ZINC000199218399	IF	Annotated	Anodyne	 
Cc1cccc(C)c1-n1nnnc1[C@@H]1c2ccccc2C(=O)N1CCCN1CCOCC1	ZINC000199225022	IF	Annotated	Anodyne	 
Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2C(=O)N1CCCN1CCOCC1	ZINC000199225033	IF	Annotated	Anodyne	 
Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1c(C)cccc1C	ZINC000199234035	IF	Annotated	Anodyne	 
Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1c(C)cccc1C	ZINC000199234058	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCOCC1)C2	ZINC000199244166	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1)[C@@H]1C(=O)Nc2ccccc2C(=O)N1c1ccc2c(c1)OCCO2	ZINC000199248067	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1)[C@H]1C(=O)Nc2ccccc2C(=O)N1c1ccc2c(c1)OCCO2	ZINC000199248080	IF	Annotated	Anodyne	 
CC(C)(C)N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1	ZINC000199248947	IF	Annotated	Anodyne	 
CC(C)(C)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1	ZINC000199248962	IF	Annotated	Anodyne	 
Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@@H](C)C1	ZINC000199271511	IF	Annotated	Anodyne	 
Cc1cc(N2CCN(CC(C)(C)O)C[C@@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1	ZINC000199271768	IF	Annotated	Anodyne	 
Cc1cc(N2CCN(CC(C)(C)O)C[C@@H]2C)ccc1N1CCN(CC(C)(C)O)[C@@H](C)C1	ZINC000199271795	IF	Annotated	Anodyne	 
Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1	ZINC000199271956	IF	Annotated	Anodyne	 
O=C(C(=O)N1CCC(CNC(=O)[C@@H]2COc3ccccc3O2)CC1)c1cc2ccccc2o1	ZINC000199720435	IF	Annotated	Anodyne	 
O=C(C(=O)N1CCC(CNC(=O)[C@H]2COc3ccccc3O2)CC1)c1cc2ccccc2o1	ZINC000199720457	IF	Annotated	Anodyne	 
CN[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O	ZINC000199739089	IF	Annotated	Anodyne	 
CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO	ZINC000002007483	IF	Annotated	Mild	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C[C@H]2CCCO2)C(=O)[C@@]31C	ZINC000002115626	IF	Annotated	Mild	 
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C[C@@H]2CCCO2)C(=O)[C@@]31C	ZINC000002115628	IF	Annotated	Mild	 
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)[C@@H]1C(=O)c1cc2ccccc2o1	ZINC000002253139	IF	Annotated	Anodyne	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)[C@@H]1C(=O)c1cc2ccccc2o1	ZINC000002253140	IF	Annotated	Anodyne	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCC[C@H]1CCO	ZINC000002305805	IF	Annotated	Anodyne	 
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCC[C@@H]1CCO	ZINC000002305807	IF	Annotated	Anodyne	 
Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4ccncc4)n(Cc4ccco4)c3nc12	ZINC000002392680	IF	Annotated	Anodyne	 
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@@H]3C)c21	ZINC000002457163	IF	Annotated	Anodyne	 
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@H]3C)c21	ZINC000002457164	IF	Annotated	Anodyne	 
NS(=O)(=O)c1ccc(-n2ncc3c(O)nc(SCc4ccccc4F)nc32)cc1	ZINC000002457650	IF	Annotated	Anodyne	 
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCOC(C)C)c21	ZINC000002459229	IF	Annotated	Anodyne	 
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21	ZINC000002459257	IF	Annotated	Anodyne	 
CC(C)OCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000002459304	IF	Annotated	Anodyne	
Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12	ZINC000002459794	IF	Annotated	Anodyne	 
Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc12	ZINC000002459797	IF	Annotated	Anodyne	 
Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12	ZINC000002459799	IF	Annotated	Anodyne	 
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@H](C)CC)c21	ZINC000002461306	IF	Annotated	Anodyne	 
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@@H](C)CC)c21	ZINC000002461307	IF	Annotated	Anodyne	 
COC(=O)c1cc(S(=O)(=O)n2nc(C)cc2C)c(N2CCCC2)cc1N1CCCC1	ZINC000002463897	IF	Annotated	Anodyne	 
O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	ZINC000002464850	IF	Annotated	Anodyne	 
O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cc(F)ccc1F	ZINC000002466684	IF	Annotated	Anodyne	 
O=c1c2sccc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1-c1ccccc1	ZINC000002466728	IF	Annotated	Anodyne	 
O=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1-c1ccccc1)CCC3	ZINC000002467499	IF	Annotated	Anodyne	 
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ccc(Cl)cc21)NCc1ccco1	ZINC000002467749	IF	Annotated	Anodyne	 
CC(C)(C)C(=O)Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21	ZINC000002467891	IF	Annotated	Anodyne	
O=c1c2ccccc2n(Cc2ccncc2)c(=O)n1CCCS(=O)(=O)C1CCCCC1	ZINC000002467896	IF	Annotated	Anodyne	
CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C	ZINC000002477341	IF	Annotated	Anodyne	 
CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCc4ccccc4C3)c(C)c2c1=O	ZINC000002477398	IF	Annotated	Anodyne	 
COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCO)c([N+](=O)[O-])cc1OC	ZINC000002480269	IF	Annotated	Bother	
COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCO)cc1	ZINC000002480940	IF	Annotated	Bother	
COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCO)c([N+](=O)[O-])cc1OC	ZINC000002483172	IF	Annotated	Bother	
CSc1nc(NC(C)(C)C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1	ZINC000002484273	IF	Annotated	Anodyne	 
COc1ccc(-c2noc(C)c2C(=O)NCCOCCO)cc1OCc1ccccc1	ZINC000002484547	IF	Annotated	Anodyne	
COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOCCO)c(OC)c1	ZINC000002484749	IF	Annotated	Anodyne	
COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)NCCOCCO)cc1	ZINC000002484865	IF	Annotated	Anodyne	
COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCOCCO)c(OC)c1	ZINC000002485112	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000002487230	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000002487233	IF	Annotated	Anodyne	
CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000002487236	IF	Annotated	Anodyne	
CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000002487238	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	ZINC000002487268	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	ZINC000002487270	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	ZINC000002487273	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	ZINC000002487274	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	ZINC000002487446	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	ZINC000002487448	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	ZINC000002487450	IF	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	ZINC000002487451	IF	Annotated	Anodyne	
COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	ZINC000002487600	IF	Annotated	Anodyne	
COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	ZINC000002487603	IF	Annotated	Anodyne	
COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	ZINC000002487604	IF	Annotated	Anodyne	
COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	ZINC000002487606	IF	Annotated	Anodyne	
COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	ZINC000002487611	IF	Annotated	Anodyne	
COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	ZINC000002487613	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2	ZINC000002487748	IF	Annotated	Anodyne	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21	ZINC000002487766	IF	Annotated	Anodyne	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21	ZINC000002487769	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21	ZINC000002487771	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21	ZINC000002487773	IF	Annotated	Anodyne	
CC1(C)C[C@@H](NC[C@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1	ZINC000002488000	IF	Annotated	Anodyne	
CC1(C)C[C@H](NC[C@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1	ZINC000002488002	IF	Annotated	Anodyne	
CC1(C)C[C@@H](NC[C@@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1	ZINC000002488003	IF	Annotated	Anodyne	
CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1	ZINC000002488005	IF	Annotated	Anodyne	
C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2	ZINC000002488147	IF	Annotated	Anodyne	
C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2	ZINC000002488149	IF	Annotated	Anodyne	
C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2	ZINC000002488150	IF	Annotated	Anodyne	
C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2	ZINC000002488151	IF	Annotated	Anodyne	
CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1	ZINC000002488165	IF	Annotated	Anodyne	
CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1	ZINC000002488167	IF	Annotated	Anodyne	
CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1	ZINC000002488168	IF	Annotated	Anodyne	
CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1	ZINC000002488171	IF	Annotated	Anodyne	
CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000002491984	IF	Annotated	Anodyne	
CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000002491985	IF	Annotated	Anodyne	
CCCCN(CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2	ZINC000002493995	IF	Annotated	Anodyne	 
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)c1=NC(=O)c1ccco1	ZINC000002495928	IF	Annotated	Anodyne	 
CCCCn1c(=NC(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21	ZINC000002496159	IF	Annotated	Anodyne	 
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCC(C)C)c21	ZINC000002496472	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1	ZINC000020106871	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1	ZINC000020106873	IF	Annotated	Anodyne	 
CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](C)N2CCOCC2)C3)s1	ZINC000020109532	IF	Annotated	Anodyne	 
CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](C)N2CCOCC2)C3)s1	ZINC000020109533	IF	Annotated	Anodyne	 
CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](C)N2CCOCC2)C3)s1	ZINC000020109534	IF	Annotated	Anodyne	 
CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](C)N2CCOCC2)C3)s1	ZINC000020109535	IF	Annotated	Anodyne	 
CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)CC1	ZINC000020114181	IF	Annotated	Anodyne	 
CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)CC1	ZINC000020114183	IF	Annotated	Anodyne	 
CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccs2)CC1	ZINC000020114185	IF	Annotated	Anodyne	 
CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccs2)CC1	ZINC000020114187	IF	Annotated	Anodyne	 
COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1	ZINC000020239844	IF	Annotated	Anodyne	 
O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000020255786	IF	Annotated	Anodyne	 
C[C@H]1CN(C(=O)c2nc3sccn3c2CNCc2ccc3nsnc3c2)C[C@@H](C)O1	ZINC000020363353	IF	Annotated	Anodyne	 
Cc1c2cnn(CC(=O)NC[C@@H]3CCCO3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1	ZINC000020417204	IF	Annotated	Anodyne	 
Cc1c2cnn(CC(=O)NC[C@H]3CCCO3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1	ZINC000020417206	IF	Annotated	Anodyne	 
O=C(NCCCN1CCOCC1)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2	ZINC000020436295	IF	Annotated	Anodyne	 
COCCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)C1CCN(C(C)=O)CC1	ZINC000020485238	IF	Annotated	Anodyne	 
Cc1ccc(CNC(=O)CSc2nc3nccnc3c(=O)n2CCCOC(C)C)cc1	ZINC000020486916	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1	ZINC000020487510	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl	ZINC000020487661	IF	Annotated	Anodyne	 
C=CCNC(=O)N[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	ZINC000200061681	IF	Annotated	Mild	 
COc1cc([C@@H]2C3=C(Cc4c2cc2c(c4OC)OCO2)C(=O)OC3)cc(OC)c1OC	ZINC000200214235	IF	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H](OC)CC(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000200351876	IF	Annotated	Mild	
CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3cocn3)s2)c1	ZINC000201462851	IF	Annotated	Anodyne	 
O=CN1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1	ZINC000201469802	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)Cc2ccc(OC(F)F)cc2)c(S(=O)(=O)N2CCOCC2)c1	ZINC000201471898	IF	Annotated	Anodyne	 
CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCc1ccccc1OC	ZINC000201483356	IF	Annotated	Anodyne	 
Cc1nc(NC(=O)N2CCC[C@@]2(CN(C)C)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1	ZINC000202077921	IF	Annotated	Anodyne	 
CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H]2O1	ZINC000202663786	IF	Annotated	Reactive	 
COCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)[C@]2(C(=O)OC)CCCCC=C12	ZINC000203464182	IF	Annotated	Anodyne	 
COCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)[C@]2(C(=O)OC)CCCCC=C12	ZINC000203464257	IF	Annotated	Anodyne	 
COCCCN1C(=O)[C@H](CC(=O)NCc2ccc(C)o2)[C@]2(C(=O)OC)CCCCC=C12	ZINC000203464287	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)CCC[C@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1	ZINC000203465298	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)CCC[C@@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1	ZINC000203465303	IF	Annotated	Anodyne	 
CC(C)CCN1C(=O)COc2ccccc2[C@H]1c1nnnn1-c1ccc2c(c1)OCCO2	ZINC000203465641	IF	Annotated	Anodyne	 
CC(C)CCN1C(=O)COc2ccccc2[C@@H]1c1nnnn1-c1ccc2c(c1)OCCO2	ZINC000203465646	IF	Annotated	Anodyne	 
COc1ccc(OC)c(CN2C(=O)c3ccnn3C[C@]2(C)c2nnnn2C2CCCC2)c1	ZINC000203465757	IF	Annotated	Anodyne	 
COc1ccc(OC)c(CN2C(=O)c3ccnn3C[C@@]2(C)c2nnnn2C2CCCC2)c1	ZINC000203465762	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1cccs1	ZINC000203466630	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1ccccc1	ZINC000203466674	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1ccc(C)o1	ZINC000203466707	IF	Annotated	Anodyne	 
C[C@H](O)[C@@H]1CN2CCc3ccc(N4CCOCC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1	ZINC000203467171	IF	Annotated	Anodyne	 
COc1ccc(S[C@]2(C(=O)N3CCOCC3)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1	ZINC000203470267	IF	Annotated	Anodyne	 
CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21	ZINC000203470360	IF	Annotated	Anodyne	 
CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21	ZINC000203470363	IF	Annotated	Anodyne	 
CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21	ZINC000203470382	IF	Annotated	Anodyne	 
CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21	ZINC000203470386	IF	Annotated	Anodyne	 
CCCCN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1	ZINC000203474569	IF	Annotated	Anodyne	 
CCCCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1	ZINC000203474575	IF	Annotated	Anodyne	 
O=S(=O)(c1sccc1Br)n1c(CN2CCOCC2)nc2ccccc21	ZINC000203475467	IF	Annotated	Anodyne	 
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5C[C@]5(N)C4)cn3)nc2n1C1CCCC1	ZINC000203616469	IF	Annotated	Anodyne	 
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5C[C@]5(N)C4)cn3)nc2n1C1CCCC1	ZINC000203616475	IF	Annotated	Anodyne	 
O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cccc3c2CCNC3)C1	ZINC000204927736	IF	Annotated	Anodyne	 
COc1ccc(OC)c(CNC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c1	ZINC000020574374	IF	Annotated	Anodyne	 
CCc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(=O)n(CC(=O)N4CCOCC4)c32)cc1	ZINC000020598060	IF	Annotated	Anodyne	 
O=C(NCc1nnc2n1CCN(Cc1ccnc3ccccc13)CC2)c1cccc(F)c1	ZINC000020599271	IF	Annotated	Anodyne	 
C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1=O	ZINC000020765308	IF	Annotated	Mild	in-vitro
O=C(c1cccs1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1	ZINC000020782710	IF	Annotated	Anodyne	 
O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@@H]1COCCO1	ZINC000020864731	IF	Annotated	Anodyne	 
O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CC[C@@H](c2cccc(Cl)c2)C1	ZINC000020906317	IF	Annotated	Anodyne	 
O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CC[C@H](c2cccc(Cl)c2)C1	ZINC000020906319	IF	Annotated	Anodyne	 
NC(=O)CCN1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1	ZINC000020992896	IF	Annotated	Anodyne	 
COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@@H]3C2)c1	ZINC000205210389	IF	Annotated	Anodyne	 
COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)c1	ZINC000205210403	IF	Annotated	Anodyne	 
COc1ccc(NC(=O)C2=CN3CCN(Cc4cccc(Cl)c4)C(=O)N=C3O2)cn1	ZINC000205212228	IF	Annotated	Anodyne	 
COc1cccc(CN2CCN3C(C(=O)NCc4ccc(N(C)C)cc4)=COC3=NC2=O)c1	ZINC000205224709	IF	Annotated	Clean	 
COc1cccc(CN2CCN3C(C(=O)NCc4ccc(F)c(F)c4)=COC3=NC2=O)c1	ZINC000205225691	IF	Annotated	Anodyne	 
Cc1ccccc1CN1CCN2C=C(C(=O)Nc3cccc(-n4cncn4)c3)OC2=NC1=O	ZINC000205225738	IF	Annotated	Anodyne	 
O=C(Nc1ccc(-n2cccn2)cc1)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12	ZINC000205226914	IF	Annotated	Anodyne	 
COc1cccc(CN2CCN3C(C(=O)N[C@@H]4CCc5ccccc54)=COC3=NC2=O)c1	ZINC000205227008	IF	Annotated	Anodyne	 
COc1cccc(CN2CCN3C(C(=O)N[C@H]4CCc5ccccc54)=COC3=NC2=O)c1	ZINC000205227019	IF	Annotated	Anodyne	 
N#Cc1cccc(CN2CCN3C(C(=O)N[C@H]4CCc5ccccc54)=COC3=NC2=O)c1	ZINC000205227065	IF	Annotated	Mild	 
N#Cc1cccc(CN2CCN3C(C(=O)N[C@@H]4CCc5ccccc54)=COC3=NC2=O)c1	ZINC000205227079	IF	Annotated	Mild	 
Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1	ZINC000205228980	IF	Annotated	Anodyne	 
Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1	ZINC000205228998	IF	Annotated	Anodyne	 
CC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3[C@]2(C)CO2)[C@]1(C)O	ZINC000205380639	IF	Annotated	Anodyne	
CC(=O)O[C@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)O)[C@H]1O[C@@H]2C/C(C)=C\C[C@H](OC(C)=O)[C@@]1(C)O	ZINC000205381255	IF	Annotated	Anodyne	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3F)cc21	ZINC000205479320	IF	Annotated	Anodyne	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(N(C)c3ccccc3)cc21	ZINC000205480116	IF	Annotated	Anodyne	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(Cn3ncc4ccccc43)n1CCO2	ZINC000205815461	IF	Annotated	Mild	 
COc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1	ZINC000205819558	IF	Annotated	Mild	 
COC(=O)CSC[C@@](C)(NCc1cc(OC)ccc1OC)c1nnnn1C1CCCC1	ZINC000205857636	IF	Annotated	Anodyne	 
COC(=O)CSC[C@](C)(NCc1cc(OC)ccc1OC)c1nnnn1C1CCCC1	ZINC000205857655	IF	Annotated	Anodyne	 
COc1ccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@@H]3C2)cc1OC	ZINC000206023673	IF	Annotated	Anodyne	 
COc1ccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)cc1OC	ZINC000206023694	IF	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(Sc2ccc(OC)cc2)CC(=O)N[C@@H]1c1ccc(OC)cc1	ZINC000206024560	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1	ZINC000206025033	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1	ZINC000206025053	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)CCc2ccccc2)cc1	ZINC000206025103	IF	Annotated	Anodyne	 
COc1cccc(CN2CCN3C=C(C(=O)N[C@@H]4CCc5ccccc54)OC3=NC2=O)c1	ZINC000206055629	IF	Annotated	Anodyne	 
COc1cccc(CN2CCN3C=C(C(=O)N[C@H]4CCc5ccccc54)OC3=NC2=O)c1	ZINC000206055653	IF	Annotated	Anodyne	 
O=C(NCc1ccc(F)c(F)c1)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12	ZINC000206059007	IF	Annotated	Anodyne	 
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(C)CC1	ZINC000206063542	IF	Annotated	Anodyne	 
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206063797	IF	Annotated	Anodyne	 
O=C(Nc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206064090	IF	Annotated	Anodyne	 
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206065730	IF	Annotated	Anodyne	 
Cc1ccccc1N(C)C(=O)COC(=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1	ZINC000206493723	IF	Annotated	Bother	 
CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)c2ncccc23)CC1	ZINC000206627343	IF	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)C1	ZINC000207148292	IF	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCC[C@@H](COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)C1	ZINC000207148337	IF	Annotated	Anodyne	 
CCNC(=O)N1CC2(CCN(CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21	ZINC000207525149	IF	Annotated	Anodyne	 
C[C@@H](CC(=O)NC(=O)c1c[nH]c(/C=C\CCCCCCCCC(=O)O)cc1=O)C(=O)O	ZINC000207634333	IF	Annotated	Anodyne	
CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1cnn2ncccc12	ZINC000207743764	IF	Annotated	Anodyne	 
O=C1N[C@@H](c2ccccn2)CC[C@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1	ZINC000209075711	IF	Annotated	Anodyne	 
O=C1N[C@@H](c2ccccn2)CC[C@@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1	ZINC000209075743	IF	Annotated	Anodyne	 
O=C1N[C@H](c2ccccn2)CC[C@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1	ZINC000209075778	IF	Annotated	Anodyne	 
O=C1N[C@H](c2ccccn2)CC[C@@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1	ZINC000209075812	IF	Annotated	Anodyne	 
CCCNC(=S)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1	ZINC000209691920	IF	Annotated	Anodyne	 
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)=NC(=O)N=3)c1	ZINC000209782588	IF	Annotated	Anodyne	 
COc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1	ZINC000021288954	IF	Annotated	Mild	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC(C)(C)C(=O)O	ZINC000210437166	IF	Annotated	Anodyne	 
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC(C(=O)O)C1	ZINC000210450983	IF	Annotated	Anodyne	 
O=C(C1CC1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1	ZINC000210466905	IF	Annotated	Bother	 
CCCCOc1cc(Br)cc2cc(C(=O)NN3CCOCC3)c(=O)oc12	ZINC000211010162	IF	Annotated	Anodyne	 
CO[C@H]1O[C@@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]13C	ZINC000211026164	IF	Annotated	Anodyne	
COC(=O)C1=CO[C@@H](C)[C@H]2CN3Cc4c([nH]c5cc(OC)c(OC)cc5c4=O)[C@@H]3C[C@H]12	ZINC000211239264	IF	Annotated	Anodyne	
O=C1C[C@@H](C(=O)N/N=C/C2=C(Sc3nc4ccccc4s3)CCCC2)NC(=O)N1	ZINC000214209202	IF	Annotated	Anodyne	 
O=C1C[C@H](C(=O)N/N=C/C2=C(Sc3nc4ccccc4s3)CCCC2)NC(=O)N1	ZINC000214209317	IF	Annotated	Anodyne	 
C[C@@H](CCOc1ccc(CCNC(=O)/C=C\S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1	ZINC000214394014	IF	Annotated	Mild	
COc1ccc(Cl)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ccncn3)ccc12	ZINC000215520528	IF	Annotated	Anodyne	 
COc1ccc(Cl)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ncns3)ccc12	ZINC000215520665	IF	Annotated	Anodyne	 
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C2CC2)no1	ZINC000215743803	IF	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccc3F)n1CCO2	ZINC000215754146	IF	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(Cn3cnc4ccccc43)n1CCO2	ZINC000215754416	IF	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C1CC1)c1ccccn1	ZINC000215759156	IF	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C1CC1)c1ccccn1	ZINC000215759204	IF	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(F)(F)F)n2CCO3)no1	ZINC000215759469	IF	Annotated	Mild	 
Cn1nccc1Cn1c(C(N)=O)nc2c1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2	ZINC000215772798	IF	Annotated	Mild	 
CC(=O)N1CC(c2c(C(N)=O)nc3n2C2CC(C2)c2ccc(C#CC4(O)CCCC4)cc2-3)C1	ZINC000215776090	IF	Annotated	Mild	 
O=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(C2CC2)c(OCC2CCCCC2)cc1F	ZINC000216241955	IF	Annotated	Anodyne	 
O=C(NS(=O)(=O)CCO)c1cnc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1	ZINC000216248025	IF	Annotated	Anodyne	 
COC1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC3CCCC3)cc2F)C1	ZINC000216252623	IF	Annotated	Anodyne	 
C[C@H](O)CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F	ZINC000216252992	IF	Annotated	Anodyne	 
C[C@@H](O)CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F	ZINC000216253024	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)[C@@H](CO)C3)cc12	ZINC000217692184	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)[C@H](CO)C3)cc12	ZINC000217692262	IF	Annotated	Anodyne	 
O=C1OCc2cc(CCC3(F)CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21	ZINC000218511675	IF	Annotated	Anodyne	 
Cc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1	ZINC000218534153	IF	Annotated	Anodyne	 
NC[C@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	ZINC000218627458	IF	Annotated	Anodyne	 
CCS(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1	ZINC000218786145	IF	Annotated	Anodyne	 
CCS(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1	ZINC000218786243	IF	Annotated	Anodyne	 
NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000218999926	IF	Annotated	Anodyne	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(-c3nc(C)no3)c(Cl)cc21	ZINC000219023193	IF	Annotated	Anodyne	 
Cn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)ccc21	ZINC000219289288	IF	Annotated	Mild	 
CN(C)C(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1	ZINC000219292095	IF	Annotated	Mild	 
N#Cc1cc(F)c2[nH]c(=O)c3cc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)cc3c2c1	ZINC000219292133	IF	Annotated	Mild	 
N#C[C@H](Cc1cc2c(=O)[nH]c3c(F)c(F)ccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219292483	IF	Annotated	Mild	 
Cn1ncc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)cc21	ZINC000219295822	IF	Annotated	Mild	 
N#C[C@H](Cc1ccc(-c2ccc(=O)n(CC(F)F)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219296858	IF	Annotated	Mild	 
Cn1c(=O)oc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21	ZINC000219297068	IF	Annotated	Mild	 
Cn1c(=O)oc2cc(-c3ccc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21	ZINC000219297097	IF	Annotated	Mild	 
CNC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1	ZINC000219298329	IF	Annotated	Mild	 
CN(C)C(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1	ZINC000219309939	IF	Annotated	Mild	 
N#C[C@H](Cc1ccc(-c2cnn(C[C@@H]3CCCO3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219314452	IF	Annotated	Mild	 
N#C[C@H](Cc1ccc(-c2cnn(C[C@H]3CCCO3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219314482	IF	Annotated	Mild	 
N#C[C@H](Cc1ccc(-c2cnn(C3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219318015	IF	Annotated	Mild	 
N#C[C@@H](Cc1ccc(-c2cnn(C3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219318040	IF	Annotated	Mild	 
CCNC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1	ZINC000219319925	IF	Annotated	Mild	 
Cn1cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)cc2n1	ZINC000219320009	IF	Annotated	Mild	 
N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)c(F)c(F)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219321810	IF	Annotated	Mild	 
N#C[C@@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)c(F)c(F)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219321836	IF	Annotated	Mild	 
CC1(C)Cc2c(C#N)c(S(=O)(=O)CCc3ccccc3)nc(N3CCOCC3)c2CO1	ZINC000219503594	IF	Annotated	Mild	 
CC1(C)Cc2c(C#N)c([S@@](=O)CCc3ccccc3)nc(N3CCOCC3)c2CO1	ZINC000219503695	IF	Annotated	Mild	 
CC1(C)Cc2c(C#N)c([S@](=O)CCc3ccccc3)nc(N3CCOCC3)c2CO1	ZINC000219503753	IF	Annotated	Mild	 
Cn1nccc1Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2	ZINC000219539563	IF	Annotated	Mild	 
O=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21	ZINC000219586561	IF	Annotated	Anodyne	 
O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21	ZINC000219588027	IF	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C3=CCOCC3)ccc1-2	ZINC000219825946	IF	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C3=CCOCC3)ccc1-2	ZINC000219826019	IF	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3cncnc3)ccc1-2	ZINC000219826115	IF	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3cncnc3)ccc1-2	ZINC000219826170	IF	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CC3CC3)ccc1-2	ZINC000219836747	IF	Annotated	Mild	 
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CC3CC3)ccc1-2	ZINC000219836804	IF	Annotated	Mild	 
CC(=O)OCCN1CCN(C[C@H]2c3c(C)c(OC(C)=O)c(C)c(C)c3OC2(C)C)CC1	ZINC000022443093	IF	Annotated	Anodyne	
Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C2CC2)no1	ZINC000220008397	IF	Annotated	Mild	 
N#CCCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	ZINC000220009094	IF	Annotated	Mild	 
N#CCCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	ZINC000220009161	IF	Annotated	Mild	 
C[C@H](NC(=O)c1cnn2ccc(N3C[C@H](O)C[C@@H]3c3cccc(F)c3)nc12)C(F)(F)F	ZINC000220046575	IF	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCC3)ccc1-2	ZINC000220155830	IF	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCC3)ccc1-2	ZINC000220155922	IF	Annotated	Anodyne	 
CC(C)(C)NCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	ZINC000220210016	IF	Annotated	Anodyne	 
CC(C)(C)NCc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	ZINC000220210088	IF	Annotated	Anodyne	 
COc1cc2c(C)c(-c3ccc(C(=O)N4CCN(C)CC4)s3)c(=O)oc2c(C=O)c1O	ZINC000220383595	IF	Annotated	Anodyne	 
COc1cc2c(C)c(-c3ccc(C(=O)N4CCOCC4)s3)c(=O)oc2c(C=O)c1O	ZINC000220400193	IF	Annotated	Anodyne	 
C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1	ZINC000220406970	IF	Annotated	Anodyne	 
O=C1/N=C2/Nc3ccccc3N2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2	ZINC000220454823	IF	Annotated	Anodyne	 
Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN(C)CC#N)nn12	ZINC000220463635	IF	Annotated	Mild	 
COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@H]43)c(F)c2)cs1	ZINC000220466500	IF	Annotated	Mild	 
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc(O)c3N)cc2)CC1	ZINC000220583051	IF	Annotated	Anodyne	 
COc1cnc2c(Nc3ccc(F)c([C@]4(CF)N=C(N)O[C@H]5C[C@H]54)c3F)nccc2n1	ZINC000220653168	IF	Annotated	Anodyne	 
Cc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(C(F)(F)F)n3)[C@@H]2C)c(-n2ccnn2)n1	ZINC000220737098	IF	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	ZINC000220774924	IF	Annotated	Anodyne	 
COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1	ZINC000220777804	IF	Annotated	Anodyne	 
CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1	ZINC000220791714	IF	Annotated	Anodyne	 
COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1	ZINC000220799437	IF	Annotated	Anodyne	 
N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)c(F)c1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000220832453	IF	Annotated	Mild	 
CN1CCN(c2cc(-c3cc4c(cn3)c3[nH]ncc3c(=O)n4CC(F)(F)F)ccn2)CC1	ZINC000220885728	IF	Annotated	Anodyne	 
Cc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1	ZINC000221037627	IF	Annotated	Anodyne	 
Cc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)c1	ZINC000221048922	IF	Annotated	Anodyne	 
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1	ZINC000221058772	IF	Annotated	Anodyne	 
N#C[C@H]1C[C@@H](NC2(CO)CC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1	ZINC000221069563	IF	Annotated	Mild	 
N#C[C@H]1C[C@@H](NC2(CO)CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1	ZINC000221069625	IF	Annotated	Mild	 
COc1cc2c(C)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)oc2c(C=O)c1O	ZINC000221070448	IF	Annotated	Anodyne	 
N#C[C@H]1C[C@@H](NCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	ZINC000221222332	IF	Annotated	Mild	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F	ZINC000221231276	IF	Annotated	Anodyne	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccc(F)cc3)cc21	ZINC000221250323	IF	Annotated	Anodyne	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(F)c3)cc21	ZINC000221250662	IF	Annotated	Anodyne	 
COc1cc(F)ccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	ZINC000221798152	IF	Annotated	Anodyne	 
COc1ccc(F)cc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	ZINC000221815817	IF	Annotated	Anodyne	 
N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)n1	ZINC000221854428	IF	Annotated	Mild	 
CC1(N[C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1	ZINC000221858534	IF	Annotated	Mild	 
CC1(N[C@H]2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1	ZINC000221858596	IF	Annotated	Mild	 
CC(C)NS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1	ZINC000221867077	IF	Annotated	Mild	 
N#C[C@@H]1C[C@@H](NC2COC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1	ZINC000221889932	IF	Annotated	Mild	 
N#C[C@H](Cc1ccc(-n2cc(-c3ccc(Cl)cn3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000221915194	IF	Annotated	Mild	 
COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc(OC)c1OC	ZINC000222040943	IF	Annotated	Mild	 
COc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c(OC)c1OC	ZINC000222041024	IF	Annotated	Mild	 
O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc(F)cc12	ZINC000222044039	IF	Annotated	Mild	 
Cc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1	ZINC000222047454	IF	Annotated	Mild	 
O=c1cc(-c2ccnc(NC3CCOCC3)n2)cnn1[C@@H](CO)c1ccc(Cl)c(F)c1	ZINC000222462786	IF	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCOCC3)CC2)n1	ZINC000222596880	IF	Annotated	Anodyne	 
CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1(F)F	ZINC000222744258	IF	Annotated	Anodyne	 
C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccccc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2	ZINC000222895450	IF	Annotated	Anodyne	 
C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccc(F)cc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2	ZINC000222922974	IF	Annotated	Anodyne	 
C[C@@H]1C[C@H](O)C2=C(COC(=O)CCc3ccccc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2	ZINC000222923470	IF	Annotated	Anodyne	 
CC(C)(CO)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	ZINC000222978487	IF	Annotated	Mild	 
CC(C)(CO)N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	ZINC000222978549	IF	Annotated	Mild	 
CC(C)(O)CN[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	ZINC000222979299	IF	Annotated	Mild	 
CC(C)(O)CN[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	ZINC000222979354	IF	Annotated	Mild	 
CN(CC(F)(F)F)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1	ZINC000222980402	IF	Annotated	Mild	 
CN(CC(F)(F)F)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1	ZINC000222980478	IF	Annotated	Mild	 
CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1	ZINC000223399340	IF	Annotated	Anodyne	 
O=C(Nc1cc(-c2nc(N[C@H]3CNC[C@@H]3O)c3sccc3n2)ccn1)c1cccs1	ZINC000223663675	IF	Annotated	Anodyne	 
Nc1ncc(-c2ccc(-c3ccccc3NS(=O)(=O)N3CCOCC3)cc2F)cn1	ZINC000224687758	IF	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@H](CO)C3)cc2F)cn1	ZINC000224702522	IF	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@@H](CO)C3)cc2F)cn1	ZINC000224702635	IF	Annotated	Anodyne	 
CN([C@@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	ZINC000224712697	IF	Annotated	Anodyne	 
CC(C)N(CCO)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	ZINC000224727730	IF	Annotated	Anodyne	 
CC(C)[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	ZINC000224733626	IF	Annotated	Anodyne	 
Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC4(COC4)C3)cc2F)cn1	ZINC000224736997	IF	Annotated	Anodyne	 
CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	ZINC000224743146	IF	Annotated	Anodyne	 
C[C@@H]1CNCCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	ZINC000224754756	IF	Annotated	Anodyne	 
CS(=O)(=O)CCCS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	ZINC000224765473	IF	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H]3CO)cc2F)cn1	ZINC000224768516	IF	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@H]3CO)cc2F)cn1	ZINC000224768639	IF	Annotated	Anodyne	 
CN([C@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	ZINC000224770457	IF	Annotated	Anodyne	 
C[C@H]1CNCCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	ZINC000224777079	IF	Annotated	Anodyne	 
CN([C@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	ZINC000224791588	IF	Annotated	Anodyne	 
C[C@H]1CNCCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	ZINC000224825626	IF	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3NS(=O)(=O)N3CCOCC3)cc2F)cn1	ZINC000224826303	IF	Annotated	Anodyne	 
CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C	ZINC000022792150	IF	Annotated	Anodyne	 
O=C1C=CC(=CNNC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C=C1	ZINC000022919793	IF	Annotated	Reactive	 
CC1(C)CC(=O)C(/C=N/CCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)=C(O)C1	ZINC000022934243	IF	Annotated	Mild	 
CC(=O)OCCN1CCN(C[C@@H]2c3c(C)c(OC(C)=O)c(C)c(C)c3OC2(C)C)CC1	ZINC000022934291	IF	Annotated	Anodyne	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)c(-n2nccn2)n1	ZINC000226045792	IF	Annotated	Anodyne	 
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)c(-n2ccnn2)n1	ZINC000226058371	IF	Annotated	Anodyne	 
COc1cc(C#N)cnc1C(=O)Nc1cc(C)c(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1	ZINC000226060892	IF	Annotated	Mild	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H](CO)N(CC(=O)N(C)C)CC3)cc12	ZINC000226066578	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H](CO)N(CC(=O)N(C)C)CC3)cc12	ZINC000226069156	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12	ZINC000226069618	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)[C@H]4C[C@@H](O)CN4)CC3)cc12	ZINC000226069962	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc12	ZINC000226070799	IF	Annotated	Anodyne	 
COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12	ZINC000226074367	IF	Annotated	Anodyne	 
COc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1	ZINC000226080793	IF	Annotated	Anodyne	 
O[C@@H]1CN[C@@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1	ZINC000226085268	IF	Annotated	Anodyne	 
COc1cnc(C(=O)Nc2cc(C)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1	ZINC000226098114	IF	Annotated	Anodyne	 
O=C(NCc1c(F)cc(F)cc1F)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3	ZINC000227113127	IF	Annotated	Anodyne	 
C[C@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN(C)CCc2cnn(C)c2)C[C@@H](C)O1	ZINC000023129688	IF	Annotated	Anodyne	 
COc1ccc(/C=C/CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1	ZINC000023362413	IF	Annotated	Anodyne	 
C=C([C@@H]1[C@@H](OC(C)=O)C(=O)[C@@]2(C)O[C@@H]2[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C	ZINC000230079050	IF	Annotated	Mild	in-man
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(C)=O)C(=O)[C@@]2(C)O[C@@H]2[C@@H]1OC(C)=O	ZINC000230079056	IF	Annotated	Mild	in-man
C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@@]2(C)O[C@@H]2[C@@H]1OC(C)=O	ZINC000230079064	IF	Annotated	Mild	in-man
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@@]2(C)O[C@@H]2[C@@H]1OC(C)=O	ZINC000230079068	IF	Annotated	Mild	in-man
COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000230094529	IF	Annotated	Reactive	in-man
COc1cc(C)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000230094533	IF	Annotated	Reactive	in-man
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000230094538	IF	Annotated	Reactive	in-man
COc1cc(C)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4[C@@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000230094541	IF	Annotated	Reactive	in-man
COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1	ZINC000230473696	IF	Annotated	Mild	 
Cc1nn(-c2ccccc2)nc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1	ZINC000230558983	IF	Annotated	Anodyne	 
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O	ZINC000023819540	IF	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](CC[C@@]52COC(C)=O)[C@@]63O)CC[C@@H]41	ZINC000238730795	IF	Annotated	Anodyne	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)/C(C)=C\C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	ZINC000238731022	IF	Annotated	Mild	
C[C@@H]1O[C@H]1/C=C\C(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O	ZINC000238731327	IF	Annotated	Mild	
C=C1[C@]2(C)CC3=C(C)[C@@]4(C=CC(=O)OC4(C)C)CC[C@@]3(C)[C@]13C(=O)O[C@@H](C)[C@]3(O)C(=O)O2	ZINC000238731681	IF	Annotated	Mild	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H](OC)C[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000238732210	IF	Annotated	Mild	
C=CC[C@]12C=C(OC)[C@@H](OC(C)=O)[C@](OC)([C@H]1O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C	ZINC000238733834	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000238733995	IF	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(OC(C)=O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000238734518	IF	Annotated	Mild	
C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	ZINC000238735512	IF	Annotated	Mild	
COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@H](CO)[C@H]2CO)cc(OC)c1OC	ZINC000238736268	IF	Annotated	Anodyne	
C=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)C=CC(=O)[C@@]21COC(C)=O	ZINC000238736385	IF	Annotated	Reactive	
COc1cc2c(cc1OC)[C@@]13CCN(C)/C=C4\[C@@H](C)OC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O	ZINC000238736415	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@]13CCN(C)/C=C4/[C@@H](C)OC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O	ZINC000238736427	IF	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@H](C)[C@@H](CC[C@@]52COC(C)=O)[C@]63O)CC[C@@H]41	ZINC000238736642	IF	Annotated	Anodyne	
COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)C3=C(O)C(=O)[C@@H]12	ZINC000238736822	IF	Annotated	Mild	
CO[C@H]1O[C@H]2O[C@@]3(CC[C@]2(O)[C@H]1O)[C@@H](C)C[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]13C	ZINC000238737387	IF	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\C)COC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@@H]12	ZINC000238737477	IF	Annotated	Mild	
C=C1C[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	ZINC000238737770	IF	Annotated	Mild	
CC(=O)OCC[C@@]1(CO)CC[C@]2(O1)[C@@H](C)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)COC(C)=O	ZINC000238737906	IF	Annotated	Anodyne	
CC(C)=CC(=O)C/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O	ZINC000238737984	IF	Annotated	Mild	
CC(=O)O[C@@]1(C)C[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=CC[C@@H]21	ZINC000238738820	IF	Annotated	Anodyne	
CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@]23CCN4CCC[C@@]5(CC[C@@H]12)CC(=O)O[C@@]453	ZINC000238739550	IF	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(COC(C)=O)CC/C=C(\C)[C@H](O)C/C=C(\C)[C@@H]2OC(C)=O	ZINC000238739756	IF	Annotated	Mild	
COC(=O)[C@@H]1C[C@]23C(=O)[C@@H]4C[C@@H]5[C@@]2(COC(C)=O)[C@H](CCC2=C3[C@@H]1CC2)C[N+]5([O-])C[C@H]4C	ZINC000238740048	IF	Annotated	Bother	
COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(C)=O)(C1)[C@@H]23	ZINC000238740154	IF	Annotated	Anodyne	
CC[C@H]1CCCNC(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1	ZINC000238742554	IF	Annotated	Anodyne	
CC[C@@H]1CCC[C@H](C)CC[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)[C@H](CC)CCCNC1=O	ZINC000238743667	IF	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CCOC3)[C@@H]1CCC[C@]2(O)CO	ZINC000238743689	IF	Annotated	Anodyne	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC	ZINC000238743704	IF	Annotated	Mild	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H](C)O[C@@](C)([C@H]2O)[C@@H]3OC(C)=O)c1C	ZINC000238744020	IF	Annotated	Anodyne	
C/C(=C/COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H](O)C(C)(C)O	ZINC000238744123	IF	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	ZINC000238744989	IF	Annotated	Mild	
C=C(C)C(=O)OCC1=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1	ZINC000238746413	IF	Annotated	Mild	
C=C(C)[C@@H]1C[C@]23CCCN2C(=O)[C@@]1(CC(=O)c1cc(N)c2c(c1)OC(C)(C)C=C2)NC3=O	ZINC000238746848	IF	Annotated	Mild	
CC(C)C1=C2C3=CC=C(C(=O)O)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1	ZINC000238747085	IF	Annotated	Anodyne	
COC1=CC(=O)c2cc(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)ccc2C1=O	ZINC000238747449	IF	Annotated	Mild	
CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1OC(C)=O	ZINC000238748243	IF	Annotated	Anodyne	
COC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(O)c(OC)c6N(C(=O)OC)[C@]15CC2)[C@@H]43	ZINC000238749176	IF	Annotated	Anodyne	
CCC[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@H]1C[C@@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1	ZINC000238749275	IF	Annotated	Anodyne	
COc1ccc2c(c1OC)C(=O)N(O)/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2	ZINC000238749406	IF	Annotated	Anodyne	
CO[C@@H]1C(=O)c2ccc(OC(C)=O)cc2O[C@@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1	ZINC000238749596	IF	Annotated	Anodyne	
COc1cc(C[C@@]2(OC(C)=O)CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)ccc1O	ZINC000238749996	IF	Annotated	Anodyne	
CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC[C@]13C[C@]4(C)C(=O)[C@](C)(C[C@H]12)[C@]31COC(=O)[C@H]1[C@H]4O	ZINC000238750206	IF	Annotated	Anodyne	
C/C(C=O)=C\CC/C(C)=C/COc1ccc([C@@H](O)CNC(=O)/C=C/S(C)(=O)=O)cc1	ZINC000238750399	IF	Annotated	Reactive	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12	ZINC000238752365	IF	Annotated	Mild	
C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C/C=C/C=C/C(=O)CC)OC(=O)CC	ZINC000238752398	IF	Annotated	Mild	
CS/C=C\C(=O)O[C@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C	ZINC000238752895	IF	Annotated	Anodyne	
CC(C)=C[C@H](O)C/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O	ZINC000238753554	IF	Annotated	Anodyne	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H](O)C1=O	ZINC000238754469	IF	Annotated	Anodyne	
CC(=O)OCC[C@@]1(CO)CC[C@]2(O1)[C@@H](C)CC[C@H]1[C@@](C)(CO)[C@@H](OC(C)=O)CC[C@@]12C	ZINC000238755511	IF	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C2=C(C)[C@H](OC(=O)C=C(C)C)C[C@@H](O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]21	ZINC000238755844	IF	Annotated	Mild	
CO[C@@H]1O[C@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]13C	ZINC000238755899	IF	Annotated	Anodyne	
COc1cc(C[C@H]2O[C@H](CC(=O)c3ccc(OC(C)=O)c(OC)c3)C[C@H]2O)ccc1O	ZINC000238755901	IF	Annotated	Anodyne	
CCSC(C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)SCC	ZINC000238756622	IF	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@H](OC(C)=O)C[C@@](C)(O)/C=C2\OC(=O)C(COCC)=C21	ZINC000238756659	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=C[C@@H](OC)OC3)[C@@H]12	ZINC000238756668	IF	Annotated	Mild	
CO[C@@H]1[C@@H](O)CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H]1O	ZINC000238757161	IF	Annotated	Anodyne	
C[C@H](O)[C@@H](C)C(=O)O[C@H](C)C/C=C\C=C\[C@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1	ZINC000238757906	IF	Annotated	Anodyne	
C=C(CCC(=O)OC)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	ZINC000238758219	IF	Annotated	Mild	
CO[C@H]1C(=O)c2ccc(OC(C)=O)cc2O[C@@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1	ZINC000238758440	IF	Annotated	Anodyne	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC	ZINC000238759594	IF	Annotated	Mild	
COc1cc(/C=C\C(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)C(C)C)C[C@@H]2N3)cc(OC)c1OC	ZINC000238759688	IF	Annotated	Anodyne	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	ZINC000238760352	IF	Annotated	Mild	
CC(=O)OC[C@@]1(CCO)CC[C@]2(O1)[C@@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@@]1(C)CO	ZINC000238761099	IF	Annotated	Anodyne	
C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	ZINC000238762237	IF	Annotated	Mild	
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(=C/CO)CO	ZINC000238762886	IF	Annotated	Mild	
CC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)O)COC(C)=O	ZINC000238762919	IF	Annotated	Anodyne	
CC1=C[C@H]2/C=C(\C)C[C@@H](C)[C@@H](O)[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C	ZINC000238764660	IF	Annotated	Anodyne	
COC(=O)[C@H]1C[C@@]23CC[C@]14N(C(C)=O)c1c(OC)cccc1[C@]41CCN(CC[C@@H]2OC)[C@@H]13	ZINC000238764875	IF	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	ZINC000238765058	IF	Annotated	Mild	
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H](C)C(C)=C[C@H]3/C=C(/C)CC[C@@H](O)C1=O	ZINC000238765670	IF	Annotated	Anodyne	
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H](C)C(C)=C[C@H]3/C=C(\C)CC[C@@H](O)C1=O	ZINC000238765685	IF	Annotated	Anodyne	
C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C\[C@@](O)(CO)CCNC(=O)OC)n1	ZINC000238766127	IF	Annotated	Mild	
C/C=C/CCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@]2(C)O[C@H]1O	ZINC000238766259	IF	Annotated	Reactive	
C/C=C/CCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@]2(C)O[C@H]1O	ZINC000238766274	IF	Annotated	Reactive	
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@H](OC(C)=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238767628	IF	Annotated	Mild	
C=C(C(=O)O)[C@H]1CC[C@](C)(O)[C@H]2CC[C@](C)(O2)[C@H](OC(C)=O)CC[C@@](C)(OC)[C@@H](O)C1	ZINC000238767884	IF	Annotated	Mild	
CC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1C[C@@H]2OC(=O)C[C@@]24CCCN2CC[C@@]31[C@H]24	ZINC000238768877	IF	Annotated	Clean	
C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1[C@](C)(OC)C(=O)C(OC)=C[C@@]12CC=C	ZINC000238768976	IF	Annotated	Mild	
C=C1[C@@H](O)C[C@@H]2[C@H]1C[C@]13CC[C@](C(C)C)(O[C@H]1OC(C)=O)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H]2C	ZINC000238769049	IF	Annotated	Mild	
COC(=O)[C@H]1C[C@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]43O	ZINC000238769345	IF	Annotated	Anodyne	
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@]2(C)C[C@]1(C)[C@]5(COC(C)=O)C(=O)OC	ZINC000238770018	IF	Annotated	Anodyne	
CO[C@@H]1O[C@@H]2O[C@@]3(CC[C@]2(O)[C@H]1O)[C@@H](C)C[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]13C	ZINC000238771424	IF	Annotated	Anodyne	
CC(C)(O)[C@H](O)[C@H](O)[C@@H]1[C@@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4	ZINC000238771966	IF	Annotated	Anodyne	
CCCC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@@H](O)[C@]2([C@@H]43)[C@H]1O	ZINC000238772076	IF	Annotated	Anodyne	
COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)cc1OC	ZINC000238772272	IF	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\COC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@@H]12	ZINC000238772404	IF	Annotated	Mild	
COC(=O)C1=CO[C@@H](C)[C@H]2CNCCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12	ZINC000238775325	IF	Annotated	Anodyne	
C=C1[C@@H]2C[C@@H]3OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](OC(C)=O)[C@@]6(O)OC[C@@]45[C@H]3[C@@]6(C2)[C@@H]1O	ZINC000238775345	IF	Annotated	Mild	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@]23O)CC(C)(C)[C@@H]4O)c(O)c1	ZINC000238775530	IF	Annotated	Reactive	
CC1=C[C@H]2/C=C(\C)C[C@@H](CO)C[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C	ZINC000238776016	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CC/C(C)=C\[C@@]2(O)OC(=O)C(C)=C2C[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H]1O[C@]12C	ZINC000238776087	IF	Annotated	Anodyne	
CC[C@H](Br)[C@@H]1C[C@@H](O)[C@@H](O)C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1	ZINC000238776393	IF	Annotated	Reactive	
CC(=O)OC[C@@]12CC[C@H]3[C@@](C)(COC(C)=O)[C@H](O)C(=O)C[C@]3(C)[C@H]1CCc1cocc12	ZINC000238777236	IF	Annotated	Anodyne	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	ZINC000238779339	IF	Annotated	Mild	
CC(C)=CC[C@@H](O)[C@H](C)CCOc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O	ZINC000238781156	IF	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@](O)(CCl)[C@](O)(CCc2ccoc2)[C@]23CCC[C@](C)(C(=O)OC2)[C@H]13	ZINC000238782019	IF	Annotated	Reactive	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](OC(C)=O)C(=C)[C@@H]1CC=C(C)[C@@H]12	ZINC000238782052	IF	Annotated	Mild	
CC(=O)O[C@H]1C[C@@H](C)[C@]23CC(=O)O[C@H](C2)[C@@H](C)[C@@](C)(COC(=O)c2ccccc2)[C@@]13O	ZINC000238782922	IF	Annotated	Anodyne	
C=C(C)[C@H]1C/C=C(\C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2/C=C(C(=O)OC)[C@@](OC)(C1)O2	ZINC000238783148	IF	Annotated	Mild	
C=C(C)[C@H]1C/C=C(\C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2\C=C(C(=O)OC)[C@@](OC)(C1)O2	ZINC000238783156	IF	Annotated	Mild	
CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(OC(C)=O)C[C@H](OC(=O)C(C)C)[C@H]21	ZINC000238783235	IF	Annotated	Anodyne	
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1OC	ZINC000238784090	IF	Annotated	Anodyne	
CC(=O)O[C@H]1C/C=C(\C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3[C@]2(C)CO2)[C@]1(C)O	ZINC000238784961	IF	Annotated	Anodyne	
C/C1=C\C[C@@]23OC(C)(C)[C@@H](O)C=C2C(=O)c2c(cc(O)c(c2O)C/C(CO)=C\C1)C3=O	ZINC000238785593	IF	Annotated	Mild	
CS/C=C/C(=O)O[C@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C	ZINC000238786054	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](Cc4occc4[C@@H]3C)[C@@]12C	ZINC000238786112	IF	Annotated	Anodyne	
C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@@]2(C)[C@H](C(C)=O)OC(=O)[C@H]3O[C@]132	ZINC000238786186	IF	Annotated	Mild	
C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)[C@@H](O)C[C@](C)(OC(C)=O)[C@@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O	ZINC000238786292	IF	Annotated	Mild	
O=C1C=C[C@@H]2O[C@@H](c3ccccc3)[C@H](O[C@@H](c3ccccc3)[C@H](O)[C@H]3CC=CC(=O)O3)[C@@H]2O1	ZINC000238786364	IF	Annotated	Anodyne	
CCO[C@@]12C[C@H]3[C@@H](CC[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2	ZINC000238786399	IF	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](OC(=O)CCC)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000238786422	IF	Annotated	Mild	
C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C/C=C\C(=O)CC)OC(=O)CC	ZINC000238787593	IF	Annotated	Mild	
C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C/C=C/C(=O)CC)OC(=O)CC	ZINC000238787594	IF	Annotated	Mild	
C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C\C=C/C(=O)CC)OC(=O)CC	ZINC000238787595	IF	Annotated	Mild	
C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C\C=C\C(=O)CC)OC(=O)CC	ZINC000238787596	IF	Annotated	Mild	
CC(=O)O[C@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)O)[C@H]1O[C@@H]2C/C(C)=C/C[C@H](OC(C)=O)[C@@]1(C)O	ZINC000238788374	IF	Annotated	Anodyne	
COC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@](C)(OC)[C@H]2OC	ZINC000238788629	IF	Annotated	Mild	
C=C1[C@@H](OC(C)=O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1	ZINC000238788832	IF	Annotated	Mild	
C=C1[C@@H](O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1	ZINC000238788864	IF	Annotated	Mild	
CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CCc3c(cc4c(c3C)CC(=O)O4)[C@@]2(C)[C@H]1OC(C)=O	ZINC000238789684	IF	Annotated	Anodyne	
CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc(F)cc3)s2)c(=O)n(C)c1=O	ZINC000002659396	IF	Annotated	Anodyne	 
CCOc1c(Br)cc([C@H]2NS(=O)(=O)N=C3CCCCCN32)cc1OC	ZINC000002660031	IF	Annotated	Anodyne	
CCOc1c(Br)cc([C@@H]2NS(=O)(=O)N=C3CCCCCN32)cc1OC	ZINC000002660032	IF	Annotated	Anodyne	
CCCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21	ZINC000002716687	IF	Annotated	Anodyne	 
COc1ccccc1-n1c(SCC(=O)NCc2ccco2)nc2c(c1=O)SCC2	ZINC000002719824	IF	Annotated	Anodyne	 
Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncn(Cc3ccccc3F)c(=O)c12	ZINC000002921685	IF	Annotated	Anodyne	 
Cc1c(C(=O)NCc2ccco2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12	ZINC000002922538	IF	Annotated	Anodyne	 
Cc1c(C(=O)NCc2ccco2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12	ZINC000002922540	IF	Annotated	Anodyne	 
Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C(N)=O)cc2)no1	ZINC000002925023	IF	Annotated	Anodyne	 
O=C(O)CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O	ZINC000002925406	IF	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1c(F)cc(F)cc1Br	ZINC000002940387	IF	Annotated	Anodyne	 
COc1cc2c(cc1OC)n(CC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)n1c(C)cc(=O)nc21	ZINC000002948083	IF	Annotated	Anodyne	 
CCOCCC/N=C(\O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(O)nc2c1	ZINC000002952685	IF	Annotated	Mild	 
N#CCSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c2nc3ccccc3n12	ZINC000002970635	IF	Annotated	Mild	 
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1COc2ccccc2O1)N1CCCC1	ZINC000002971143	IF	Annotated	Anodyne	 
O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1COc2ccccc2O1)N1CCCC1	ZINC000002971145	IF	Annotated	Anodyne	 
CCOC(=O)c1sc(NC(=O)CCN2C[C@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C	ZINC000025329730	IF	Annotated	Anodyne	 
CCOC(=O)c1sc(NC(=O)CCN2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C	ZINC000025329732	IF	Annotated	Anodyne	 
O=C(NCc1c(F)cc(F)cc1F)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000250078535	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)C1	ZINC000250993118	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCC[C@H]2C)C1	ZINC000250993121	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2C)C1	ZINC000250993124	IF	Annotated	Anodyne	 
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3cccc(F)c3)cc2C[C@H]1C	ZINC000251734303	IF	Annotated	Anodyne	 
C[C@@H]1CCCCN1CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	ZINC000252116664	IF	Annotated	Anodyne	 
C[C@H]1CCCCN1CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	ZINC000252116665	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@H]4C(=O)NC2CCCCC2)cc1	ZINC000253481542	IF	Annotated	Anodyne	 
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1	ZINC000253481543	IF	Annotated	Anodyne	 
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000253636805	IF	Annotated	Reactive	 
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]21C	ZINC000253636808	IF	Annotated	Reactive	 
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]21C	ZINC000253636812	IF	Annotated	Reactive	 
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@@]21C	ZINC000253636816	IF	Annotated	Reactive	 
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H](C(=O)NNC(=O)c3cccs3)CC2)cc1	ZINC000253638216	IF	Annotated	Reactive	 
CN1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccccc1	ZINC000253658893	IF	Annotated	Bother	 
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000253665643	IF	Annotated	Anodyne	 
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1	ZINC000253665651	IF	Annotated	Anodyne	 
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000253681856	IF	Annotated	Anodyne	 
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000253681863	IF	Annotated	Anodyne	 
COc1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1	ZINC000253685594	IF	Annotated	Anodyne	 
C=CCNC(=O)N[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	ZINC000253685963	IF	Annotated	Mild	 
C=CCNC(=O)N[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C	ZINC000253685970	IF	Annotated	Mild	 
C=CCNC(=O)N[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C	ZINC000253685977	IF	Annotated	Mild	 
Cc1c(F)c(N2C[C@H]3CC[C@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F	ZINC000253690159	IF	Annotated	Anodyne	investigational
CCCCS(=O)(=O)C[C@@]1(C)OO[C@H]2C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000253694934	IF	Annotated	Reactive	 
CCCCS(=O)(=O)C[C@@]1(C)OO[C@H]2C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)O	ZINC000253694944	IF	Annotated	Reactive	 
CC(C)S(=O)(=O)NC[C@@H]1CC[C@@H](NC(=O)CN2CCOc3cc(Cl)ccc32)CC1	ZINC000253810832	IF	Annotated	Anodyne	 
COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	ZINC000253947120	IF	Annotated	Clean	 
CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](N)[C@H](c4cc(F)c(F)cc4F)C3)ncn2)c1	ZINC000253975485	IF	Annotated	Anodyne	 
CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1	ZINC000253981761	IF	Annotated	Mild	 
CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1	ZINC000253981765	IF	Annotated	Mild	 
CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1	ZINC000253981769	IF	Annotated	Mild	 
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]12	ZINC000254005544	IF	Annotated	Mild	 
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12	ZINC000254005546	IF	Annotated	Mild	 
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@H](C)c3ccccc3)C(=O)[C@@H]12	ZINC000254005548	IF	Annotated	Mild	 
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]12	ZINC000254005551	IF	Annotated	Mild	 
CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@H]2O)nn1	ZINC000254016441	IF	Annotated	Mild	 
CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@@H]2O)nn1	ZINC000254016443	IF	Annotated	Mild	 
CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000254016446	IF	Annotated	Mild	 
CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1	ZINC000254016448	IF	Annotated	Mild	 
O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1C1CCCCC1)C(=NOCc1ccccc1)C[C@H](O)[C@@H]3O	ZINC000254019624	IF	Annotated	Mild	 
O=C1[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C(=O)N1C1CCCCC1	ZINC000254019627	IF	Annotated	Mild	 
O=C1[C@@H]2[C@@H](CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C(=O)N1C1CCCCC1	ZINC000254019630	IF	Annotated	Mild	 
O=C1[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1	ZINC000254019633	IF	Annotated	Mild	 
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1C[C@H]3O	ZINC000254047094	IF	Annotated	Mild	 
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1C[C@H]3O	ZINC000254047095	IF	Annotated	Mild	 
CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132	ZINC000254079377	IF	Annotated	Mild	 
Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	ZINC000254093791	IF	Annotated	Anodyne	 
Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	ZINC000254093792	IF	Annotated	Anodyne	 
CCOC(=O)O[C@H](C)O[P@@](=O)(CCCN(O)C(C)=O)O[C@H](C)OC(=O)OCC	ZINC000254102270	IF	Annotated	Anodyne	 
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCNCC3)[C@@H]2C)OCO4)cc(OC)c1OC	ZINC000254112291	IF	Annotated	Anodyne	 
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCNCC3)[C@H]2C)OCO4)cc(OC)c1OC	ZINC000254112293	IF	Annotated	Anodyne	 
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1[C@@H](O)C3	ZINC000254120940	IF	Annotated	Mild	 
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1[C@@H](O)C3	ZINC000254120946	IF	Annotated	Mild	 
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc([C@H](O)c3ccccc3)c2)nc1O	ZINC000254124508	IF	Annotated	Anodyne	 
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc([C@@H](O)c3ccccc3)c2)nc1O	ZINC000254124515	IF	Annotated	Anodyne	 
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccc3c(c2)C(=O)c2ccccc2-3)nc1O	ZINC000254124766	IF	Annotated	Anodyne	 
CCNC(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)(CC)c3ccc(Cl)cc3)[C@@H]12	ZINC000254136464	IF	Annotated	Bother	 
CCNC(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)(CC)c3ccc(Cl)cc3)[C@H]12	ZINC000254136469	IF	Annotated	Bother	 
CCNC(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@@](O)(CC)c3ccc(Cl)cc3)[C@@H]12	ZINC000254136472	IF	Annotated	Bother	 
CCNC(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@@](O)(CC)c3ccc(Cl)cc3)[C@H]12	ZINC000254136476	IF	Annotated	Bother	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000254288039	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000254288041	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000254288043	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000254288045	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	ZINC000254342402	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	ZINC000254342409	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	ZINC000254342415	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	ZINC000254342421	IF	Annotated	Mild	 
CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000254349611	IF	Annotated	Mild	 
CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000254349615	IF	Annotated	Mild	 
CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000254349620	IF	Annotated	Mild	 
CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000254349624	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	ZINC000254369472	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)[C@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254428405	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)[C@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254428410	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)[C@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254428413	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)[C@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254428417	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1	ZINC000254439908	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	ZINC000254439931	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	ZINC000254439932	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1	ZINC000254439933	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000254479117	IF	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254488888	IF	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254488889	IF	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254488891	IF	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254488893	IF	Annotated	Mild	 
O=C(COc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000254492052	IF	Annotated	Mild	 
O=C(COc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000254492054	IF	Annotated	Mild	 
O=C(COc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000254492055	IF	Annotated	Mild	 
O=C(COc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000254492057	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254520578	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254520583	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254520587	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254520591	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000254533764	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000254533769	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000254533774	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000254533778	IF	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254556345	IF	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254556347	IF	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254556349	IF	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254556351	IF	Annotated	Mild	 
COc1ccc(OC)c2c1sc(=NC(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C	ZINC000254571665	IF	Annotated	Anodyne	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)=O)cc2)cc1	ZINC000254619483	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	ZINC000254703776	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1	ZINC000254703777	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	ZINC000254703778	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1	ZINC000254703779	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	ZINC000254705175	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	ZINC000254705178	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	ZINC000254705180	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	ZINC000254705182	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	ZINC000254705270	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	ZINC000254705273	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	ZINC000254705274	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	ZINC000254705276	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000254712929	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000254712933	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000254712936	IF	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000254712939	IF	Annotated	Mild	 
O=c1nc2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1	ZINC000254741540	IF	Annotated	Bother	aggregator
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000254746534	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000254746535	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000254746536	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000254746537	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000254751232	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000254751239	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000254751244	IF	Annotated	Mild	 
COc1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000254751249	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1	ZINC000254759415	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)=O)cc2)cc1	ZINC000254759417	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1	ZINC000254759420	IF	Annotated	Mild	 
CCCn1c(=NC(=O)c2ccncc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21	ZINC000254790608	IF	Annotated	Bother	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	ZINC000254791865	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	ZINC000254791868	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	ZINC000254791871	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	ZINC000254791873	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000254797684	IF	Annotated	Mild	 
O=C(N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000254797686	IF	Annotated	Mild	 
O=C(N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000254797688	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1	ZINC000254798900	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	ZINC000254798902	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	ZINC000254798905	IF	Annotated	Mild	 
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1	ZINC000254798906	IF	Annotated	Mild	 
COC(=O)Cn1c(=NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21	ZINC000254809122	IF	Annotated	Anodyne	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000254824003	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000254824004	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000254824005	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000254824006	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	ZINC000254835184	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	ZINC000254835185	IF	Annotated	Mild	 
COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	ZINC000254835186	IF	Annotated	Mild	 
COc1ccccc1N1C(=NC(=O)[C@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000254851753	IF	Annotated	Mild	 
COc1ccccc1N1C(=NC(=O)[C@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000254851756	IF	Annotated	Mild	 
COc1ccccc1N1C(=NC(=O)[C@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000254851758	IF	Annotated	Mild	 
COc1ccccc1N1C(=NC(=O)[C@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000254851761	IF	Annotated	Mild	 
COc1ccc(OC)c(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000254867086	IF	Annotated	Mild	 
COc1ccc(OC)c(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000254867087	IF	Annotated	Mild	 
COc1ccc(OC)c(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000254867088	IF	Annotated	Mild	 
COc1ccc(OC)c(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000254867089	IF	Annotated	Mild	 
COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)SC2=Nc2ccc(F)cc2)cc1OC	ZINC000254874223	IF	Annotated	Mild	 
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)C(=Nc2ccc(OC)cc2)S1	ZINC000254875518	IF	Annotated	Mild	 
CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)C(=Nc2ccc(OC)cc2)S1	ZINC000254875519	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000254904574	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000254904576	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000254904579	IF	Annotated	Mild	 
C[C@H](Oc1ccccc1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000254904581	IF	Annotated	Mild	 
C/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1	ZINC000025719612	IF	Annotated	Mild	 
Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1cc(COCOCCO)no1	ZINC000025965905	IF	Annotated	Anodyne	
CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)O	ZINC000025999671	IF	Annotated	Anodyne	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@H](OC(=O)c7ccccc7)C[C@]47[C@H]([C@H]2O)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O	ZINC000255193416	IF	Annotated	Mild	 
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC(=O)[C@]32O)C1	ZINC000255194003	IF	Annotated	Anodyne	 
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C	ZINC000255209955	IF	Annotated	Mild	 
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](O)[C@]47[C@H](C2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O	ZINC000255210370	IF	Annotated	Mild	 
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@@]13[C@@H](OC)CC[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2C[C@H]43	ZINC000255218845	IF	Annotated	Anodyne	 
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34O)[C@]23O[C@H]13	ZINC000255219183	IF	Annotated	Anodyne	 
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](OC=O)[C@@H]2c1ccc(=O)oc1	ZINC000255219837	IF	Annotated	Mild	 
CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23CC(=O)O[C@]24[C@H]1CCCCN4[C@H]([C@@H]1C[C@H](C)C(=O)O1)C3	ZINC000255219895	IF	Annotated	Anodyne	 
C[C@H]1C[C@@]23CC[C@H]4C(C)(C)[C@H](O[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]2CC(=O)[C@@H]1C3	ZINC000255220189	IF	Annotated	Anodyne	 
C[C@]12CC[C@@H]3[C@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	ZINC000255221510	IF	Annotated	Mild	 
C=C1[C@H]2C[C@]3([C@H](C[C@@H]2OC(C)=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1OC(C)=O	ZINC000255225547	IF	Annotated	Mild	 
C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CCOC6=O)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2	ZINC000255228605	IF	Annotated	Mild	 
C[C@@]12C(=O)C[C@@H]3[C@](C)(C1=CC[C@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@@H]12	ZINC000255239027	IF	Annotated	Anodyne	 
C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12	ZINC000255249811	IF	Annotated	Anodyne	 
C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12	ZINC000255249814	IF	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]34O)[C@@]2(C)C[C@@H]1OC(C)=O	ZINC000255259679	IF	Annotated	Mild	 
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@@H](C4=C[C@H](O)OC4=O)[C@]3(C)CC[C@H]21	ZINC000255271737	IF	Annotated	Mild	 
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](OC(C)=O)[C@@H]73	ZINC000255273469	IF	Annotated	Mild	 
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000255274686	IF	Annotated	Mild	 
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@H]21	ZINC000255277779	IF	Annotated	Mild	 
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4C(=C3C[C@H](O)[C@@H]1[C@]2(C)O)C[C@H](O)[C@H]1C[C@@H](O)CC[C@@]14C	ZINC000255281713	IF	Annotated	Anodyne	 
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1	ZINC000257384528	IF	Annotated	Reactive	
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000257384529	IF	Annotated	Reactive	
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@]2(C)CC1	ZINC000257384530	IF	Annotated	Reactive	
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000257384531	IF	Annotated	Reactive	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1	ZINC000257407073	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1	ZINC000257407074	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@]2(C)CC1	ZINC000257407075	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000257407076	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@]3(C)CC[C@]2(C)CC1	ZINC000257419939	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000257419940	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@]2(C)CC1	ZINC000257419941	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@]3(C)CC[C@@]2(C)CC1	ZINC000257419942	IF	Annotated	Anodyne	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@]4(O)C=C(C=O)[C@@]23O)c(O)c1	ZINC000257453533	IF	Annotated	Reactive	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@]4(O)C=C(C=O)[C@]23O)c(O)c1	ZINC000257453534	IF	Annotated	Reactive	
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@]3(C)CC[C@]2(C)CC1	ZINC000257475889	IF	Annotated	Reactive	
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@]3(C)CC[C@@]2(C)CC1	ZINC000257475890	IF	Annotated	Reactive	
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@]3(C)CC[C@@]2(C)CC1	ZINC000257475891	IF	Annotated	Reactive	
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@]3(C)CC[C@]2(C)CC1	ZINC000257475892	IF	Annotated	Reactive	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@]23O)CC(C)(C)[C@H]4O)c(O)c1	ZINC000257495725	IF	Annotated	Reactive	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@@]23O)CC(C)(C)[C@H]4O)c(O)c1	ZINC000257495726	IF	Annotated	Reactive	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@H]1OC(C)=O	ZINC000257755171	IF	Annotated	Mild	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@@H]1OC(C)=O	ZINC000257755174	IF	Annotated	Mild	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@H]1OC(C)=O	ZINC000257755176	IF	Annotated	Mild	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000257755179	IF	Annotated	Mild	
O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccccn1	ZINC000026012545	IF	Annotated	Anodyne	
COc1ccc([C@@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000026172113	IF	Annotated	Bother	
COc1ccc([C@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000026172118	IF	Annotated	Bother	
COc1ccc([C@@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000026172123	IF	Annotated	Bother	
COc1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000026172127	IF	Annotated	Bother	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@H](CCO)[C@H]23)OCO4)cc(OC)c1OC	ZINC000026250434	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@@H](CCO)[C@H]23)OCO4)cc(OC)c1OC	ZINC000026250438	IF	Annotated	Anodyne	
C#CCO[C@@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	ZINC000026251402	IF	Annotated	Mild	
C#CCO[C@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	ZINC000026251408	IF	Annotated	Mild	
CN(NS(=O)(=O)/C=C/c1ccccc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000026251855	IF	Annotated	Anodyne	
CC(=O)c1ccc2c(c1)[C@H](N1CCN(C(=O)c3ccc(F)cc3)CC1=O)[C@H](O)C(C)(C)O2	ZINC000026278651	IF	Annotated	Anodyne	
CC(=O)c1ccc2c(c1)[C@@H](N1CCN(C(=O)c3ccc(F)cc3)CC1=O)[C@H](O)C(C)(C)O2	ZINC000026278658	IF	Annotated	Anodyne	
CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1	ZINC000026287261	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C[C@@H](C)OC(C)=O)CC3)c(F)c2)C(=O)O1	ZINC000026291552	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C[C@H](C)OC(C)=O)CC3)c(F)c2)C(=O)O1	ZINC000026291559	IF	Annotated	Anodyne	
C[C@@]1(CSc2nc3ccccc3o2)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O	ZINC000026292959	IF	Annotated	Reactive	
CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1	ZINC000026364089	IF	Annotated	Clean	
CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1	ZINC000026364093	IF	Annotated	Clean	
CC(=O)O[C@@H](COCc1ccc([N+](=O)[O-])cc1)CO[P@](=O)(O)CCCCCC(=O)O	ZINC000026382297	IF	Annotated	Bother	
Oc1ccc(N2CCN([C@@H](c3cccnc3)c3nnnn3Cc3ccccc3)CC2)cc1	ZINC000026438872	IF	Annotated	Anodyne	 
Oc1ccc(N2CCN([C@H](c3cccnc3)c3nnnn3Cc3ccccc3)CC2)cc1	ZINC000026438876	IF	Annotated	Anodyne	 
CC(C)N1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@@H](CC(=O)O)C1=O	ZINC000026498081	IF	Annotated	Anodyne	
CC(C)N1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O	ZINC000026498084	IF	Annotated	Anodyne	
CCCCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@@H](CC(=O)O)C1=O	ZINC000026499611	IF	Annotated	Anodyne	
CCCCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O	ZINC000026499614	IF	Annotated	Anodyne	
C[C@H]1C[C@@]2(Cc3ccc(Cl)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000261082603	IF	Annotated	Anodyne	
CC(C)S(=O)(=O)NC[C@@H]1CC[C@@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1	ZINC000261087825	IF	Annotated	Anodyne	 
C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1	ZINC000261089341	IF	Annotated	Anodyne	
C[C@H](NC(=O)C1CC1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1	ZINC000261089344	IF	Annotated	Anodyne	
COc1cccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@H]3F)c1	ZINC000261095826	IF	Annotated	Anodyne	 
COc1cccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@H]3F)c1	ZINC000261095828	IF	Annotated	Anodyne	 
O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2C[C@H]3[C@H](C2)C3(F)F)cc1F	ZINC000261098778	IF	Annotated	Anodyne	
O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2C[C@@H]3[C@@H](C2)C3(F)F)cc1F	ZINC000261098779	IF	Annotated	Anodyne	
O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OC[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)cc1F	ZINC000261098780	IF	Annotated	Anodyne	
CS(=O)(=O)NC(=O)c1cc(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1F	ZINC000261102356	IF	Annotated	Anodyne	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOC(C)(C)C4)n3)C2)cc1	ZINC000261105066	IF	Annotated	Anodyne	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C[C@@H]4CCCO4)n3)C2)cc1	ZINC000261112096	IF	Annotated	Anodyne	
CNC(=O)n1nc2c(c1C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O	ZINC000261118400	IF	Annotated	Anodyne	
CNC(=O)n1nc2c(c1C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O	ZINC000261118402	IF	Annotated	Anodyne	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5C[C@H]4CN5)cn3)nc2n1C1CCCC1	ZINC000261119146	IF	Annotated	Anodyne	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCc5nocc5C4)n3)C2)cc1	ZINC000261129632	IF	Annotated	Anodyne	
CN(CC(=O)O)C(=O)C(C)(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1	ZINC000261134906	IF	Annotated	Anodyne	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@H](C)C4)ncc3F)C2)cc1	ZINC000261137762	IF	Annotated	Anodyne	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@@H](C)C4)ncc3F)C2)cc1	ZINC000261137764	IF	Annotated	Anodyne	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CC1	ZINC000261144581	IF	Annotated	Anodyne	
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@@H]2CC[C@H](C(=O)NCC(=O)O)CC2)cc1Cl	ZINC000261153316	IF	Annotated	Anodyne	 
CCN(C)c1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)n1	ZINC000261153772	IF	Annotated	Anodyne	
CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)n1	ZINC000261153775	IF	Annotated	Anodyne	
CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3cccc(Cl)c3)nc2O)s1	ZINC000261156415	IF	Annotated	Anodyne	 
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4C4CCOCC4)ncc23)ccn1	ZINC000261163950	IF	Annotated	Anodyne	
COCCCN(C)c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1	ZINC000261172332	IF	Annotated	Anodyne	
CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1F	ZINC000261173550	IF	Annotated	Anodyne	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC#N)ncc3F)C2)cc1	ZINC000261175814	IF	Annotated	Mild	
Oc1nc(=Cc2ccc(OCCCc3cccnc3)cc2)c(O)nc1=Cc1ccccc1	ZINC000261184759	IF	Annotated	Anodyne	 
CCc1nn(CCO)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O	ZINC000261188004	IF	Annotated	Anodyne	
CCc1nn(CCO)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O	ZINC000261188006	IF	Annotated	Anodyne	
CCOC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1	ZINC000261189549	IF	Annotated	Anodyne	
CCOC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1	ZINC000261189550	IF	Annotated	Anodyne	
CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1	ZINC000261191454	IF	Annotated	Anodyne	
CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1	ZINC000261191455	IF	Annotated	Anodyne	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccccc3)c2)nc1O	ZINC000261513612	IF	Annotated	Anodyne	 
Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1	ZINC000263590250	IF	Annotated	Anodyne	
Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1	ZINC000263590251	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N2C[C@H]3C(c4c(F)cccc4Cl)=NO[C@H]3C2)cc1OC	ZINC000263590343	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N2C[C@@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)cc1OC	ZINC000263590344	IF	Annotated	Anodyne	
COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)c1	ZINC000263590400	IF	Annotated	Anodyne	
COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3C(c4c(F)cccc4Cl)=NO[C@H]3C2)c1	ZINC000263590401	IF	Annotated	Anodyne	
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4cc(O)c(O)cc4N1[C@@H]25)C/C3=C/CBr	ZINC000263591307	IF	Annotated	Reactive	
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4cc(O)c(O)cc4N1[C@@H]25)C/C3=C\CBr	ZINC000263591308	IF	Annotated	Reactive	
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4cc(O)c(O)cc4N1[C@H]25)C/C3=C\CBr	ZINC000263591309	IF	Annotated	Reactive	
O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4cc(O)c(O)cc4N1[C@H]25)C/C3=C/CBr	ZINC000263591310	IF	Annotated	Reactive	
COCCN=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(C)=C1C=CC(=O)C=C1	ZINC000263591788	IF	Annotated	Mild	
C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O	ZINC000263591849	IF	Annotated	Mild	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1	ZINC000263597851	IF	Annotated	Anodyne	 
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1	ZINC000263597852	IF	Annotated	Anodyne	 
Nc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O	ZINC000263611749	IF	Annotated	Clean	 
COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1	ZINC000263620243	IF	Annotated	Bother	
CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1	ZINC000263620314	IF	Annotated	Anodyne	
C[C@@H]1COCCN1C1=N[C@@H]2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1	ZINC000263620532	IF	Annotated	Anodyne	
C[C@@H]1COCCN1C1=N[C@H]2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1	ZINC000263620533	IF	Annotated	Anodyne	
CCOC(=O)c1csc(-c2nc(-c3csc([C@@H](N)CCCNC(=N)N)n3)oc2C)n1	ZINC000263620694	IF	Annotated	Anodyne	
Cc1nc2cnc(Nc3ccnc(N4CCC(S(C)(=O)=O)CC4)n3)cc2n1C(C)C	ZINC000263621098	IF	Annotated	Anodyne	
CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O	ZINC000263621348	IF	Annotated	Anodyne	
CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OCC	ZINC000026640978	IF	Annotated	Anodyne	
O=C(CCCc1ccc(N(CCCl)CCCl)cc1)OCCN1C(=O)C=CC1=O	ZINC000026643720	IF	Annotated	Reactive	
COCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@@H]13	ZINC000026647327	IF	Annotated	Anodyne	
O=S(=O)(c1ccc(N2CCOCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]cn1	ZINC000026661039	IF	Annotated	Anodyne	
COC(=O)C1=C[C@]23CCCN4CC[C@@]5(c6ccc7c(c6N(C(=O)OC)[C@@]15CC2)OCO7)[C@@H]43	ZINC000026668071	IF	Annotated	Anodyne	 
N[C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NC/C=C/c2c[nH]cn2)C[C@@H]2CCCC[C@@H]21	ZINC000026668687	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(CN)cc4)cs3)[C@H](C)[C@H]12	ZINC000026675075	IF	Annotated	Anodyne	
Cc1cn([C@H]2C=C[C@H](CO[P@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000026675583	IF	Annotated	Reactive	
Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000026675586	IF	Annotated	Reactive	
COc1ccccc1OCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1	ZINC000026731552	IF	Annotated	Mild	
CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCc3ccccc3NC(C)=O)n2)o1	ZINC000026734816	IF	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(=N)N(C)C)c4oc5ccccc5c4c3)C[C@H]12	ZINC000026743561	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C4=NCCCN4)c4oc5ccccc5c4c3)C[C@H]12	ZINC000026745039	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C4=NCCN4C)c4oc5ccccc5c4c3)C[C@H]12	ZINC000026749510	IF	Annotated	Anodyne	
O=C(NO)[C@@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1	ZINC000026750775	IF	Annotated	Bother	
O=C(NO)[C@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1	ZINC000026750780	IF	Annotated	Bother	
C[n+]1c(COc2ccc(/C=N/NC3=NCCCN3)cc2)cn2cc(C(F)(F)F)ccc21	ZINC000026819672	IF	Annotated	Mild	
CO[C@H]1C=C(c2nn(C3=CCCC([P@](=O)(O)CC(=O)O)=C3)c3ncnc(N)c23)C=CC1	ZINC000026828375	IF	Annotated	Anodyne	
CO[C@@H]1C=C(c2nn(C3=CCCC([P@](=O)(O)CC(=O)O)=C3)c3ncnc(N)c23)C=CC1	ZINC000026828380	IF	Annotated	Anodyne	
NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	ZINC000026846761	IF	Annotated	Clean	
O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O	ZINC000026935648	IF	Annotated	Anodyne	
CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	ZINC000026957953	IF	Annotated	Anodyne	
O=C(Nc1ccc(Br)cc1)c1c(O)nc2sc(C(F)(F)F)nn2c1=O	ZINC000026985709	IF	Annotated	Anodyne	
CN(C)CCNC(=O)c1ccc2c3c1nc1ccc(O)cc1c3[nH]n2CCN1CCCC1	ZINC000026995922	IF	Annotated	Bother	
COc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	ZINC000027073770	IF	Annotated	Anodyne	
COc1ccc([S@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	ZINC000027073775	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@H]2CC[C@H]3C[C@@]4(CCC=C[C@H](CC)O4)NC(=[N+]32)N[C@@]12CCC[C@@H](C)O2	ZINC000027093043	IF	Annotated	Anodyne	
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](O)CC(=O)O)[C@]21C	ZINC000027186869	IF	Annotated	Anodyne	
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@]21C	ZINC000027186872	IF	Annotated	Anodyne	
CC(C)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCCCC[C@H](CO)NC1=O	ZINC000027191572	IF	Annotated	Anodyne	
CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1	ZINC000027201141	IF	Annotated	Mild	
CCC1(CC)C(=O)N(C(=O)NCc2ccc(C(N)=O)cc2)[C@@H]1Oc1ccc(C(=O)O)cc1	ZINC000027209427	IF	Annotated	Anodyne	
CCC1(CC)C(=O)N(C(=O)NCc2ccc(C(N)=O)cc2)[C@H]1Oc1ccc(C(=O)O)cc1	ZINC000027209431	IF	Annotated	Anodyne	
CC(C)CN(CCCN1CCN(CCCNc2ncnc3[nH]cnc23)CC1)CC(C)C	ZINC000027211590	IF	Annotated	Anodyne	
O=C(NNc1ccccc1)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000027298807	IF	Annotated	Reactive	
O=C(NNc1ccccc1)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000027298812	IF	Annotated	Reactive	
COc1cc(Cc2cc(Cc3cc(OC)c(O)c(OC)c3)c(N)nc2N)cc(OC)c1O	ZINC000027302520	IF	Annotated	Anodyne	
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1	ZINC000027313397	IF	Annotated	Mild	
CC(=O)S[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Br)cc1	ZINC000027314203	IF	Annotated	Anodyne	
CC(=O)S[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Br)cc1	ZINC000027314209	IF	Annotated	Anodyne	
CC(=O)S[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Br)cc1	ZINC000027314215	IF	Annotated	Anodyne	
CC(=O)S[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Br)cc1	ZINC000027314221	IF	Annotated	Anodyne	
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3ccccc23)c1	ZINC000027316323	IF	Annotated	Mild	
N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccc(F)cc1	ZINC000027410875	IF	Annotated	Anodyne	
N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccc(F)cc1	ZINC000027410881	IF	Annotated	Anodyne	
COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1	ZINC000027410887	IF	Annotated	Anodyne	
O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCN(C(=S)CO)CC2)c(F)c1	ZINC000027415443	IF	Annotated	Anodyne	
COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N	ZINC000027417672	IF	Annotated	Anodyne	
COc1ccccc1[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N	ZINC000027417676	IF	Annotated	Anodyne	
CC(C)NC(=N)NN=Cc1ccc(-c2cn3cc(C=NNC(=N)NC(C)C)ccc3n2)cc1	ZINC000027431077	IF	Annotated	Anodyne	 
CCCOC(=O)Cc1cc2c(cc1/C(=N/NC(=O)NCC)c1ccc(N)cc1)OCO2	ZINC000027438725	IF	Annotated	Reactive	
COc1ccc(O)c(/C=N/CCCNCCNCCC/N=C/c2cc(OC)ccc2O)c1	ZINC000027439356	IF	Annotated	Mild	
COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN(C)C)cc(OC)c1OC	ZINC000027442937	IF	Annotated	Anodyne	
COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN(C)C)cc(OC)c1OC	ZINC000027442943	IF	Annotated	Anodyne	
COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC(C)=O	ZINC000027517371	IF	Annotated	Anodyne	
COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC(C)=O	ZINC000027517373	IF	Annotated	Anodyne	
CCCCOC(=O)Cc1cc2c(cc1/C(=N/NC(=O)NC)c1ccc(N)cc1)OCO2	ZINC000027517542	IF	Annotated	Reactive	
CCCCNC(=O)N/N=C(\c1ccc(N)cc1)c1cc2c(cc1CC(=O)OC)OCO2	ZINC000027517736	IF	Annotated	Reactive	
CCCCOC(=O)Cc1cc2c(cc1/C(=N/NC(=O)NCC)c1ccc(N)cc1)OCO2	ZINC000027517799	IF	Annotated	Reactive	
COc1cc([C@@H]2CN=C(c3ccc4c(ccn4S(C)(=O)=O)c3)O2)cc(OC)c1OC	ZINC000027524120	IF	Annotated	Anodyne	
COc1cc([C@H]2CN=C(c3ccc4c(ccn4S(C)(=O)=O)c3)O2)cc(OC)c1OC	ZINC000027524121	IF	Annotated	Anodyne	
O=C(O)c1cn2c3c(c(N4CCN(CC(F)(F)F)CC4)c(F)cc3c1=O)SCC2	ZINC000027524368	IF	Annotated	Anodyne	
CCNC[C@@H]1CCN(c2c(F)c(NC(C)=O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	ZINC000027525913	IF	Annotated	Anodyne	
CCNC[C@H]1CCN(c2c(F)c(NC(C)=O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	ZINC000027525915	IF	Annotated	Anodyne	
C(=N/NC1=NCCCN1)\c1c2ccccc2c(/C=N/NC2=NCCCN2)c2ccccc12	ZINC000027559946	IF	Annotated	Mild	
C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2c1ccc1ccccc12	ZINC000027560354	IF	Annotated	Mild	
Cc1c(F)c(N2C[C@H]3CC[C@@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F	ZINC000027560384	IF	Annotated	Anodyne	
Cc1ccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c2c1Cl	ZINC000027562311	IF	Annotated	Mild	
CN[C@H]1CCN(c2nc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000027563936	IF	Annotated	Anodyne	 
CCOC(=O)CN(Cc1cc2c(cc1Cl)OCO2)[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000027637242	IF	Annotated	Anodyne	
CCOC(=O)CN(Cc1cc2c(cc1Cl)OCO2)[C@H](Cc1ccc(O)cc1)C(=O)O	ZINC000027637247	IF	Annotated	Anodyne	
CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(/C=C/CI)c1=O	ZINC000027639858	IF	Annotated	Reactive	
C[N+]1(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCOCC4)cc3)cc2)CCOCC1	ZINC000027646404	IF	Annotated	Mild	 
CO[C@H]1C(=O)N2c3c(cn(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)CS(=O)(=O)[C@H]12	ZINC000027746711	IF	Annotated	Bother	
COc1ccc2c(c1Br)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@@H]3C[C@@H]21	ZINC000027763213	IF	Annotated	Anodyne	
COC(=O)[C@@H](CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12	ZINC000027769919	IF	Annotated	Clean	
COC(=O)[C@H](CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12	ZINC000027769926	IF	Annotated	Clean	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(C(F)F)c21	ZINC000027857504	IF	Annotated	Anodyne	
O=C(O)c1c2cccc1COCCOCCOc1ccccc1OCCOCCOC2	ZINC000027861100	IF	Annotated	Anodyne	
CCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(OC)=CC2=O	ZINC000027866445	IF	Annotated	Mild	
CCCS(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	ZINC000027874409	IF	Annotated	Anodyne	
CCCOc1nc(C(Br)Br)c([N+](=O)[O-])c(N2CCOCC2)n1	ZINC000027875393	IF	Annotated	Reactive	
CC(C)S(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	ZINC000027880038	IF	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c([N+](=O)[O-])cnc2C)CC1	ZINC000027899098	IF	Annotated	Bother	
COc1ccc(-c2cnn3c(N)nc(Oc4ccc5c(O)cc(=O)oc5c4)nc23)cc1OC	ZINC000027899737	IF	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCSc2nccn2C)CC1	ZINC000027980218	IF	Annotated	Anodyne	
COc1cc(NS(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)nc(OC)n1	ZINC000027988445	IF	Annotated	Anodyne	
CN[C@@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000027989525	IF	Annotated	Anodyne	
CN[C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000027989532	IF	Annotated	Anodyne	
CN[C@@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000027989537	IF	Annotated	Anodyne	
CN[C@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000027989542	IF	Annotated	Anodyne	
O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000027993652	IF	Annotated	Anodyne	
O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000027999801	IF	Annotated	Anodyne	
O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000028000402	IF	Annotated	Anodyne	
O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000028000407	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1	ZINC000028013748	IF	Annotated	Anodyne	
CCCCCS(=O)(=O)C[C@@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028014606	IF	Annotated	Bother	
CCCCCS(=O)(=O)C[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028014612	IF	Annotated	Bother	
CCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCn2ncnn2)CC1	ZINC000028016746	IF	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCn2ncnn2)CC1	ZINC000028017749	IF	Annotated	Anodyne	
C/C=C(/C)C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	ZINC000028020645	IF	Annotated	Anodyne	
CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	ZINC000028020916	IF	Annotated	Clean	
CC(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1	ZINC000028022461	IF	Annotated	Anodyne	
CC/N=C(\S)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	ZINC000028086218	IF	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2ccc(-n3cc(NC(=O)OC(C)(C)C)cn3)c(F)c2)C(=O)O1	ZINC000028089391	IF	Annotated	Anodyne	
CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21	ZINC000028092708	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(=O)OC(C)(C)C)n3)c(F)c2)C(=O)O1	ZINC000028094577	IF	Annotated	Anodyne	
CN1/C(=c2\s/c(=C\c3cc[n+](C)cc3)n(Cc3ccccc3)c2=O)Sc2ccccc21	ZINC000028096972	IF	Annotated	Clean	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(N)c1)C3=CC2=O	ZINC000028097881	IF	Annotated	Mild	
O=C1OC[C@@H](Cc2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1Cc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000028137592	IF	Annotated	Bother	
O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1cc[n+]([O-])cc1	ZINC000028228967	IF	Annotated	Reactive	
CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cc(C)ccc2C)n(CCCC)c1=O	ZINC000028231526	IF	Annotated	Anodyne	
CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cc(F)ccc2C)n(CCCC)c1=O	ZINC000028232084	IF	Annotated	Anodyne	
CCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1O)Cc1ccccc1O	ZINC000028233494	IF	Annotated	Clean	
CC1(C)S[C@@H]2[C@@H](NC(=O)N/C=C/c3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O	ZINC000028254073	IF	Annotated	Anodyne	
CC1(C)S[C@H]2[C@@H](NC(=O)N/C=C/c3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O	ZINC000028254079	IF	Annotated	Anodyne	
CC1(C)S[C@@H]2[C@H](NC(=O)N/C=C/c3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O	ZINC000028254085	IF	Annotated	Anodyne	
CC1(C)S[C@H]2[C@H](NC(=O)N/C=C/c3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O	ZINC000028254091	IF	Annotated	Anodyne	
O=C1OC[C@H](Cc2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1Cc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000028335142	IF	Annotated	Bother	
Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(N)C=S)OC3=O)cc2F)CC1	ZINC000028351963	IF	Annotated	Anodyne	
Cn1cncc1CN1C[C@@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21	ZINC000028353798	IF	Annotated	Mild	
Cn1cncc1CN1C[C@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21	ZINC000028353804	IF	Annotated	Mild	
NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1	ZINC000028360963	IF	Annotated	Anodyne	
CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1	ZINC000028364072	IF	Annotated	Anodyne	
CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1	ZINC000028367871	IF	Annotated	Anodyne	
COCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C	ZINC000028371777	IF	Annotated	Mild	
CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](CNC(=S)NN)OC3=O)cc2F)cc1	ZINC000028372781	IF	Annotated	Anodyne	
Cc1c(N2C[C@H]3CCC[C@@H](N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12	ZINC000028389953	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21	ZINC000028458283	IF	Annotated	Anodyne	
COc1c(N2C[C@H](C)N[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12	ZINC000028458337	IF	Annotated	Anodyne	
O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4cccs4)NC3=O)ccc21	ZINC000028463957	IF	Annotated	Anodyne	
O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3C[C@@H](c4cccs4)NC3=O)ccc21	ZINC000028463961	IF	Annotated	Anodyne	
CCOC(=O)/N=C(/N)Nc1ccc2c(c1)C(=O)c1cc(N/C(N)=N\C(=O)OCC)ccc1-2	ZINC000028472920	IF	Annotated	Mild	
CCCc1cn2c(/C=N/N=C(N)N)c(-c3c(OC)ccc(OC)c3[N+](=O)[O-])nc2s1	ZINC000028477780	IF	Annotated	Mild	
O=C(CO)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O	ZINC000028522324	IF	Annotated	Anodyne	
Cc1cc2c(cc1C)C(=O)N(NC(=O)c1ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc1)C2=O	ZINC000028523370	IF	Annotated	Anodyne	
O=Cn1ccnc1N(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1	ZINC000028524021	IF	Annotated	Anodyne	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc2c(c1)OCCO2	ZINC000028524414	IF	Annotated	Anodyne	
CCOC(=O)N1CC[C@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@@H]2C1	ZINC000028524610	IF	Annotated	Anodyne	
CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@@H]2C1	ZINC000028524611	IF	Annotated	Anodyne	
CCOC(=O)N1CC[C@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@H]2C1	ZINC000028524612	IF	Annotated	Anodyne	
CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@H]2C1	ZINC000028524613	IF	Annotated	Anodyne	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCO2	ZINC000028524681	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1	ZINC000028525226	IF	Annotated	Anodyne	
C/C(=N/NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O	ZINC000028527961	IF	Annotated	Reactive	
C=CCCOC(=O)N/C(=N/C(C)C)NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1	ZINC000028528530	IF	Annotated	Mild	
COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N3CCCCC3)C1)N2	ZINC000028529535	IF	Annotated	Anodyne	
COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@@]1(CCN(C(=O)N3CCCCC3)C1)N2	ZINC000028529537	IF	Annotated	Anodyne	
O=C1CCCN1CCCNc1ncccc1-c1n[nH]c(Nc2ccc3c(c2)OCCO3)n1	ZINC000028564280	IF	Annotated	Anodyne	
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1	ZINC000028565114	IF	Annotated	Mild	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccnn2C)sc2c1CCC(C)(C)C2	ZINC000028565197	IF	Annotated	Mild	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ncccn2)sc2c1CCC(C)(C)C2	ZINC000028565355	IF	Annotated	Mild	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2nccn2C)sc2c1CCC(C)(C)C2	ZINC000028565521	IF	Annotated	Mild	
COc1cc(OC)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1	ZINC000028566348	IF	Annotated	Bother	
O=c1n(Cc2ccc(P(=O)(O)O)cc2)c2ccccc2n1Cc1nc2ccccc2[nH]1	ZINC000028569545	IF	Annotated	Anodyne	
COC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1	ZINC000028635716	IF	Annotated	Anodyne	
COC1=C(OCc2ccc([N+](=O)[O-])cc2)/C(=C/CN2CNc3c(Cl)ncnc32)OC1=O	ZINC000028637052	IF	Annotated	Bother	
COc1ccc(OC)c(/C=C2\NC(=O)[C@@H]3Cc4c(OC)ccc(OC)c4[C@H](C)N3C2=O)c1	ZINC000028640870	IF	Annotated	Anodyne	
COc1ccc(OC)c2c1C[C@@H]([C@H]1c3c(OC)ccc(OC)c3C[C@@H](CO)N1C)N[C@H]2C	ZINC000028641618	IF	Annotated	Anodyne	
COc1cc(-c2nnc(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC	ZINC000028648996	IF	Annotated	Bother	
COc1cc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)nc3)o2)cc(OC)c1OC	ZINC000028649000	IF	Annotated	Anodyne	
COc1cc(-c2nnc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC	ZINC000028649031	IF	Annotated	Bother	
O=C1/C(=N\NC(=S)NCc2ccccc2)c2cc(F)ccc2N1CN1CCCCC1	ZINC000028651502	IF	Annotated	Mild	
O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(F)ccc2N1CN1CCOCC1	ZINC000028651516	IF	Annotated	Mild	
O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc([N+](=O)[O-])ccc2N1CN1CCCCC1	ZINC000028651549	IF	Annotated	Mild	
C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000028651679	IF	Annotated	Mild	
C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000028651683	IF	Annotated	Mild	
COC(=O)c1ccc([C@@H](C)n2nc(O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1	ZINC000028655991	IF	Annotated	Bother	
COC(=O)c1ccc([C@H](C)n2nc(O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1	ZINC000028655994	IF	Annotated	Bother	
C[C@H](NCCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C1	ZINC000028703404	IF	Annotated	Mild	
C[C@H](NCCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	ZINC000028703406	IF	Annotated	Mild	
N[C@@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H](N)C3)n2)C1	ZINC000028703878	IF	Annotated	Anodyne	
N[C@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H](N)C3)n2)C1	ZINC000028703880	IF	Annotated	Anodyne	
CS(=O)(=O)Cc1c(Br)c(O)c(O)c(Br)c1Br	ZINC000028707383	IF	Annotated	Clean	
CSc1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1	ZINC000028709028	IF	Annotated	Anodyne	
CC(C)NC[C@@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	ZINC000028711450	IF	Annotated	Anodyne	
CC(C)NC[C@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	ZINC000028711451	IF	Annotated	Anodyne	
COC(=O)c1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1	ZINC000028711631	IF	Annotated	Anodyne	
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)c4ccccc4)cc(c23)C1=O	ZINC000028712244	IF	Annotated	Anodyne	
COC(=O)[C@@H]1C(C(=O)O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	ZINC000028712869	IF	Annotated	Anodyne	
COc1cc([C@@H]2c3cc4c(cc3C=C(C(=O)O)[C@H]2C(=O)O)OCO4)cc(OC)c1OC	ZINC000028712873	IF	Annotated	Anodyne	
O=C(O)CCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1	ZINC000028756068	IF	Annotated	Anodyne	
CCN1C(=O)c2c(ncn2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12	ZINC000028756329	IF	Annotated	Anodyne	
CCN(CC)CCn1nc2c3c(c(NCCN4CCNCC4)ccc31)C(=O)c1ccccc1-2	ZINC000028758837	IF	Annotated	Clean	
CN1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)CC1	ZINC000028759639	IF	Annotated	Anodyne	
O=C1OC2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)CN1CCc1ccccc1	ZINC000028760208	IF	Annotated	Anodyne	
O=C1OC2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)CN1CCc1ccccc1	ZINC000028760210	IF	Annotated	Anodyne	
O=C1OC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)CN1CCc1ccccc1	ZINC000028760212	IF	Annotated	Anodyne	
O=C1OC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)CN1CCc1ccccc1	ZINC000028760214	IF	Annotated	Anodyne	
C/C(=N\OC[C@@H](O)CO)c1ccc(S(=O)(=O)c2cccc(C3CCOCC3)c2)cc1	ZINC000028760984	IF	Annotated	Mild	
C/C(=N\OC[C@H](O)CO)c1ccc(S(=O)(=O)c2cccc(C3CCOCC3)c2)cc1	ZINC000028760986	IF	Annotated	Mild	
Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(C)CC1)c1ccccc1N(C)S2(=O)=O	ZINC000028766878	IF	Annotated	Anodyne	
O=C(CCl)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1	ZINC000028815420	IF	Annotated	Reactive	
O=C(O)CCNc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1	ZINC000028815430	IF	Annotated	Anodyne	
CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1	ZINC000028815482	IF	Annotated	Mild	
CC(C)CN1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1	ZINC000028817766	IF	Annotated	Mild	
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCC2)C1	ZINC000028817768	IF	Annotated	Mild	
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CCN(C2CCCCC2)C1	ZINC000028817779	IF	Annotated	Mild	
CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CCC3)c3ccncc32)nc2ccccc21	ZINC000028820889	IF	Annotated	Anodyne	
CCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21	ZINC000028820891	IF	Annotated	Anodyne	
CCS(=O)(=O)CCCn1c(Cn2c(=O)n(C(F)F)c3ccncc32)nc2ccccc21	ZINC000028821039	IF	Annotated	Anodyne	
N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(F)cc1	ZINC000028823761	IF	Annotated	Anodyne	
CN(c1cc2cc(n1)CCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O	ZINC000028824420	IF	Annotated	Anodyne	
C[C@@H]1CN(C(=O)c2ccc3scnc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12	ZINC000028826922	IF	Annotated	Anodyne	
C[C@H]1CN(C(=O)c2ccc3scnc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12	ZINC000028826923	IF	Annotated	Anodyne	
COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	ZINC000028867335	IF	Annotated	Anodyne	
COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@@H](c1ccccc1)O3	ZINC000028867339	IF	Annotated	Anodyne	
CN1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccccc1	ZINC000028867500	IF	Annotated	Bother	
O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCSCC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867985	IF	Annotated	Bother	
C[C@@H]1CN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@@H](C)O1	ZINC000028868003	IF	Annotated	Bother	
C[C@H]1CN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@@H](C)O1	ZINC000028868006	IF	Annotated	Bother	
C[C@H]1CN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@H](C)O1	ZINC000028868010	IF	Annotated	Bother	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NNC(=O)c1ccc(CO[N+](=O)[O-])cc1)O2	ZINC000028876832	IF	Annotated	Reactive	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NNC(=O)c1ccc(CO[N+](=O)[O-])cc1)O2	ZINC000028876838	IF	Annotated	Reactive	
COc1cc2cncc([C@@H](C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC	ZINC000028881933	IF	Annotated	Anodyne	
COc1cc2cncc([C@H](C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC	ZINC000028881939	IF	Annotated	Anodyne	
C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)[C@H](C)CO1	ZINC000028883731	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@@H](Cc3ccc(Br)o3)S2)cc1	ZINC000028888561	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@H](Cc3ccc(Br)o3)S2)cc1	ZINC000028888566	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3ccc(-n4cncn4)cc3)S2)cc1	ZINC000028888747	IF	Annotated	Mild	
CS(=O)(=O)c1cccc(-c2cc(N3C[C@@H](N)[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)c1	ZINC000028899867	IF	Annotated	Anodyne	
COc1ccc(Cc2nc(NC3=NC(=O)N(C)C3=O)sc2Cc2ccc(O)cc2)cc1	ZINC000028902200	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4snnc4C)n[nH]c2-3)C(=O)O1	ZINC000028949220	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc(C)n(C)n4)n[nH]c2-3)C(=O)O1	ZINC000028949234	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1	ZINC000028949266	IF	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)C(F)F	ZINC000028949349	IF	Annotated	Anodyne	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cc4)CC3)CN(C)[C@@H]1C2	ZINC000028950364	IF	Annotated	Mild	
CC(C)CCn1c(Cn2c(=O)n(C)c3ccccc32)nc2cc(-c3nnn(C)n3)ccc21	ZINC000028952187	IF	Annotated	Anodyne	
CC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c3ccccc32)nc2cc(C(=N)N)ccc21	ZINC000028952224	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCC=C(CCC(=O)NO)C3=O)cc2)cc1	ZINC000028955351	IF	Annotated	Bother	
COc1ccc(CN([C@@H]2CCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F	ZINC000028957809	IF	Annotated	Anodyne	
CCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O	ZINC000028958260	IF	Annotated	Mild	
CC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@@H](C)CCC1	ZINC000028965827	IF	Annotated	Anodyne	
CC[C@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@@H](C)CCC1	ZINC000028965831	IF	Annotated	Anodyne	
CC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1	ZINC000028965837	IF	Annotated	Anodyne	in-vitro
CC[C@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1	ZINC000028965843	IF	Annotated	Anodyne	
CC[C@H]1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2C[C@@H](O)[C@H](O)C[C@@H]1Br	ZINC000028965912	IF	Annotated	Reactive	
CC[C@@H](Br)[C@H]1C[C@H](O)[C@H](O)C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1	ZINC000028965958	IF	Annotated	Reactive	
COCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1	ZINC000028970129	IF	Annotated	Bother	
C=C1c2ccoc2C[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	ZINC000028970186	IF	Annotated	Mild	
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cccc2n1	ZINC000028971807	IF	Annotated	Anodyne	
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cccc2n1	ZINC000028971817	IF	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1	ZINC000028971831	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1	ZINC000028971836	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cc1	ZINC000028971841	IF	Annotated	Anodyne	
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cccc2n1	ZINC000028971844	IF	Annotated	Anodyne	
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cccc2n1	ZINC000028971849	IF	Annotated	Anodyne	
CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2	ZINC000028972671	IF	Annotated	Anodyne	
CC[C@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2	ZINC000028972676	IF	Annotated	Anodyne	
O=C1c2c(c(N3CCCS3(=O)=O)c3cccnc3c2O)CN1Cc1ccc(F)cc1	ZINC000028979481	IF	Annotated	Anodyne	
Cc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1	ZINC000029039713	IF	Annotated	Bother	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)NCC(=O)N(C)C)C1	ZINC000029044071	IF	Annotated	Anodyne	
COc1cc2c(=O)n(CCn3ccnc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5	ZINC000029044999	IF	Annotated	Bother	
CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1	ZINC000029052033	IF	Annotated	Mild	
CCNC(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)OCC)c(C(=O)OCC)c21	ZINC000029059880	IF	Annotated	Anodyne	
CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCCc3cccc4ccccc34)[C@H]12	ZINC000029063321	IF	Annotated	Mild	
CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCCc3ccc4ccccc4c3)[C@H]12	ZINC000029063325	IF	Annotated	Mild	 
COc1c(N2C[C@H](C)O[C@H](C)C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000029123109	IF	Annotated	Bother	
COc1c(N2C[C@H](C)O[C@@H](C)C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000029123110	IF	Annotated	Bother	
COc1c(N2C[C@@H](C)O[C@H](C)C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000029123111	IF	Annotated	Bother	
CN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1	ZINC000029126463	IF	Annotated	Anodyne	
N/N=C(\N)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2	ZINC000029126538	IF	Annotated	Mild	
COc1ccc(-c2cn(C(C)=O)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000029131454	IF	Annotated	Bother	
CC(=O)NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c3c2ncn2nc(C)nc32)cc1	ZINC000029132274	IF	Annotated	Anodyne	
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N\NC1=NCCN1	ZINC000029133384	IF	Annotated	Mild	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@]23F)OCO4)cc(OC)c1OC	ZINC000029220444	IF	Annotated	Anodyne	
Cc1cc(C)c(S(=O)(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)c(C)c1	ZINC000029247461	IF	Annotated	Mild	
CC(C)=C(C(=O)OC(C)(C)C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)[C@@H]1S(C)(=O)=O	ZINC000029254301	IF	Annotated	Bother	
CC(C)=C(C(=O)OC(C)(C)C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)[C@H]1S(C)(=O)=O	ZINC000029254308	IF	Annotated	Bother	
O=C(c1cccc(OCCCNC2=NS(=O)(=O)c3cscc32)c1)N1CCCCC1	ZINC000029254583	IF	Annotated	Anodyne	
COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1	ZINC000029331471	IF	Annotated	Anodyne	
CCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C	ZINC000029332369	IF	Annotated	Anodyne	
COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CCC[C@H]3OC(C)=O)C1=O	ZINC000029337795	IF	Annotated	Mild	
COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CCC[C@@H]3OC(C)=O)C1=O	ZINC000029337798	IF	Annotated	Mild	
CN1CCN(C)C1c1ccc(N2CCN(c3ccc(C4N(C)CCN4C)cc3)CC2)cc1	ZINC000029345075	IF	Annotated	Clean	
CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN=C(N)N)c2)c(Cl)c1Cl	ZINC000029346165	IF	Annotated	Mild	
Cc1nn(C)c(N(C)C(=O)CNCCCN2CCCC[C@H]2C)c1C(=O)c1ccccc1F	ZINC000029391932	IF	Annotated	Anodyne	
Cc1nn(C)c(N(C)C(=O)CNCCCN2CCCC[C@@H]2C)c1C(=O)c1ccccc1F	ZINC000029391935	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@H](CNC(C)C)CC3)cc1	ZINC000029394168	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@@H](CNC(C)C)CC3)cc1	ZINC000029394171	IF	Annotated	Mild	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@H]1C1(CC=CC1)C(=O)N2C(=O)C1CC1	ZINC000029394809	IF	Annotated	Anodyne	
Cc1nn(C)c(NC(=O)CNCCCN2CCC(C)CC2)c1C(=O)c1ccccc1F	ZINC000029395954	IF	Annotated	Anodyne	
CN1CCN(c2c(F)c(-n3cccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1	ZINC000029399358	IF	Annotated	Anodyne	
CN1CCN(c2c(F)c(Br)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1	ZINC000029401692	IF	Annotated	Anodyne	
CN(CCCn1c(N)nc2cc(C#N)ccc21)CCCn1c(N)nc2cc(C#N)ccc21	ZINC000029403995	IF	Annotated	Mild	
COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCCO5)CC3)OC2=O)cc1	ZINC000029412201	IF	Annotated	Anodyne	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1	ZINC000029455842	IF	Annotated	Anodyne	
c1cc2[nH]c(CCc3nc4cc(C5=NCCCN5)ccc4[nH]3)nc2cc1C1=NCCCN1	ZINC000029465904	IF	Annotated	Anodyne	
C[C@@H](O)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	ZINC000029470249	IF	Annotated	Anodyne	
C[C@H](O)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	ZINC000029470253	IF	Annotated	Anodyne	
COCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	ZINC000029470323	IF	Annotated	Anodyne	
O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21	ZINC000029474144	IF	Annotated	Mild	
CC(=O)OCC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	ZINC000029477333	IF	Annotated	Anodyne	
C[C@@H](N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	ZINC000029480041	IF	Annotated	Anodyne	
NC(=O)[C@@H](CO)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2)on1	ZINC000029563335	IF	Annotated	Anodyne	
NC(=O)[C@H](CO)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2)on1	ZINC000029563338	IF	Annotated	Anodyne	
COc1c(OC)c(OC)c2c(c1OC)C(=O)c1c(OC)c(OC)c(OC)c(OC)c1C2=O	ZINC000029563442	IF	Annotated	Clean	
Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@@H](CCCN=C(N)N)C(N)=O)no2)cc1	ZINC000029564322	IF	Annotated	Mild	
Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@H](CCCN=C(N)N)C(N)=O)no2)cc1	ZINC000029564326	IF	Annotated	Mild	
O=C(O)C[C@@H](NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Cl)cc1	ZINC000029565643	IF	Annotated	Reactive	
O=C(O)C[C@H](NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Cl)cc1	ZINC000029565647	IF	Annotated	Reactive	
Cc1c(N2C[C@@H](C(F)(F)F)[C@H](CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12	ZINC000029566030	IF	Annotated	Anodyne	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]13	ZINC000299807436	IF	Annotated	Anodyne	
COc1ccc2ncc(F)c(CCN3C[C@H](O)[C@H](CNCc4ccc(F)cc4)C3)c2n1	ZINC000299807847	IF	Annotated	Anodyne	
CCCCS(=O)(=O)C[C@]1(C)OO[C@H]2C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)O	ZINC000299808604	IF	Annotated	Reactive	
CCCCS(=O)(=O)C[C@]1(C)OO[C@H]2C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000299808605	IF	Annotated	Reactive	
CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1	ZINC000299810888	IF	Annotated	Anodyne	
CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1	ZINC000299812454	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	ZINC000299813273	IF	Annotated	Clean	
CCOC(=O)[C@@]1(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	ZINC000299813274	IF	Annotated	Clean	
CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@@H]2O)nn1	ZINC000299813907	IF	Annotated	Mild	
CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1	ZINC000299813908	IF	Annotated	Mild	
CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@H]2O)nn1	ZINC000299813909	IF	Annotated	Mild	
CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000299813910	IF	Annotated	Mild	
COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@H](O)[C@H]1c1cc(OC)c(OC)cc1-2	ZINC000299814493	IF	Annotated	Anodyne	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2OC(C)C)c(=O)nc1O	ZINC000299814542	IF	Annotated	Reactive	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2OC(C)C)c(=O)nc1O	ZINC000299814543	IF	Annotated	Reactive	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2OC(C)C)c(=O)nc1O	ZINC000299814544	IF	Annotated	Reactive	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccc(C(=O)c3ccccc3)cc2)nc1O	ZINC000299814776	IF	Annotated	Anodyne	
COc1ccc2ncc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)n2n1	ZINC000299814964	IF	Annotated	Mild	
COc1ccn2c(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)cnc2n1	ZINC000299816232	IF	Annotated	Mild	
N#Cc1cc(N2CCN(CC[C@@H]3CC[C@@H](NC(=O)CN)CC3)CC2)cc(C(F)(F)F)c1	ZINC000299818971	IF	Annotated	Mild	
CC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O[P@@]1(=O)c1ccccc1	ZINC000299820685	IF	Annotated	Anodyne	
CCN1C(=O)[C@@H]2[C@H](c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)[C@@H]2C1=O	ZINC000299821572	IF	Annotated	Anodyne	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)[C@@H]2C1=O	ZINC000299821577	IF	Annotated	Anodyne	
CCN1C(=O)[C@H]2[C@H](C1=O)[C@](C)(C(=O)O)N(CC)[C@H]2c1ccc(-c2c(C)noc2C)cc1	ZINC000299821581	IF	Annotated	Anodyne	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)[C@H]2C1=O	ZINC000299821586	IF	Annotated	Anodyne	
COc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCCC1	ZINC000299821900	IF	Annotated	Anodyne	
COC(=O)c1cccc(S(=O)(=O)Nc2nccnc2Nc2cc(OC)ccc2OC)c1	ZINC000299822877	IF	Annotated	Anodyne	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCl	ZINC000299823086	IF	Annotated	Reactive	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)Nc4ccccc4)CC3)c2c1	ZINC000299823283	IF	Annotated	Anodyne	
CCOC(=O)Cn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(F)cc2)nn1	ZINC000299823430	IF	Annotated	Mild	
N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000299823493	IF	Annotated	Mild	
CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(=O)NCc5ccco5)cn4c3)cc2)CC1	ZINC000299823555	IF	Annotated	Anodyne	
C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O	ZINC000299823705	IF	Annotated	Anodyne	
COC(=O)c1c(C(=O)OC)c2cc(N(C)C)ccn2c1C(=O)c1ccc(OC)c(OC)c1	ZINC000299823737	IF	Annotated	Anodyne	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(c4ccccc4F)CC3)[C@@H]2C[C@H]1O	ZINC000299824022	IF	Annotated	Anodyne	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(c4ccccc4)CC3)[C@@H]2C[C@H]1O	ZINC000299824388	IF	Annotated	Anodyne	
COc1cc(Nc2nc3n(n2)C[C@@H](O)CN3Cc2ccccc2)ccc1-n1cnc(C)c1	ZINC000299825210	IF	Annotated	Anodyne	
COc1cc(Nc2nc3n(n2)C[C@H](O)CN3Cc2ccccc2)ccc1-n1cnc(C)c1	ZINC000299825212	IF	Annotated	Anodyne	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)NCCCCCO)c2ncccc2c1	ZINC000299825935	IF	Annotated	Reactive	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)NCCCCCO)c2ncccc2c1	ZINC000299825937	IF	Annotated	Reactive	
CC(C)NC(=O)c1cccc2c1NC(=O)[C@H](C(C)(C)C(=O)NCc1ccccc1)C(=O)N2	ZINC000299826151	IF	Annotated	Anodyne	
CC(C)NC(=O)c1cccc2c1NC(=O)[C@@H](C(C)(C)C(=O)NCc1ccccc1)C(=O)N2	ZINC000299826156	IF	Annotated	Anodyne	
O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)NCc2ccccc2)CC1	ZINC000299826667	IF	Annotated	Anodyne	
CC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1	ZINC000299827312	IF	Annotated	Anodyne	
O=C1OCC2=C1[C@@H](c1cccc(Br)c1)c1cc3c(cc1N2CCO)OCCO3	ZINC000299827818	IF	Annotated	Anodyne	
O=C1OCC2=C1[C@H](c1cccc(Br)c1)c1cc3c(cc1N2CCO)OCCO3	ZINC000299827819	IF	Annotated	Anodyne	
CCOC(=O)Cn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1	ZINC000299828315	IF	Annotated	Mild	
N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1cc2ccccc2n2nnnc12	ZINC000299828853	IF	Annotated	Reactive	
N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1cc2ccccc2n2nnnc12	ZINC000299828857	IF	Annotated	Reactive	
CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)[C@](CS(C)(=O)=O)(c2ccccc2)S1	ZINC000299829853	IF	Annotated	Anodyne	
CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)[C@@](CS(C)(=O)=O)(c2ccccc2)S1	ZINC000299829855	IF	Annotated	Anodyne	
Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O	ZINC000299833459	IF	Annotated	Mild	
O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)Nc2ccccc2)CC1	ZINC000299833670	IF	Annotated	Anodyne	
O=C(Cn1nc(Cc2cccs2)n(/N=C/c2ccccc2)c1=O)N/N=C/c1ccccc1	ZINC000299833791	IF	Annotated	Reactive	
COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1nnc(Br)s1	ZINC000299833896	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2cccc3c2OCCO3)cc1	ZINC000299835340	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2cccc3c2OCCO3)cc1	ZINC000299835342	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1	ZINC000299835637	IF	Annotated	Mild	
COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1	ZINC000299835892	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1cc(S(=O)(=O)N(CC)CC)c2ccc(C)nc2c1OC	ZINC000299836123	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2ccc3c(c2)OCCO3)cc1	ZINC000299836697	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2ccc3c(c2)OCCO3)cc1	ZINC000299836698	IF	Annotated	Anodyne	
CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N2CCC2)c2ncccc23)CC1	ZINC000299837819	IF	Annotated	Anodyne	
C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C	ZINC000299839191	IF	Annotated	Anodyne	
CN1C(=O)C([C@@H]2C3=C(CCCC3=O)Oc3ccc(Br)cc32)C(=O)N(C)C1=O	ZINC000299841259	IF	Annotated	Mild	
CN1C(=O)C([C@H]2C3=C(CCCC3=O)Oc3ccc(Br)cc32)C(=O)N(C)C1=O	ZINC000299841260	IF	Annotated	Mild	
CN1CCN(c2ccc(-c3nc(N(C)C)c4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1	ZINC000299841328	IF	Annotated	Anodyne	
COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC[C@H]1CC[C@H]3C[C@H]1C3(C)C)C2=O	ZINC000299846739	IF	Annotated	Mild	
COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC[C@@H]1CC[C@H]3C[C@H]1C3(C)C)C2=O	ZINC000299846740	IF	Annotated	Mild	
CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	ZINC000299847559	IF	Annotated	Anodyne	
CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	ZINC000299847560	IF	Annotated	Anodyne	
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@H](CC(C)C)C(=O)OC)CN1C	ZINC000299847906	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1	ZINC000299848556	IF	Annotated	Anodyne	
C[C@H]1CC[C@@H]2[C@H](CN3CCCCC3)C(=O)O[C@H]2[C@]2(C)C(=O)C[C@H](N3CCCCC3)[C@]12O	ZINC000299848903	IF	Annotated	Anodyne	
C[C@H]1CC[C@@H]2[C@H](CN3CCCCC3)C(=O)O[C@H]2[C@]2(C)C(=O)C[C@@H](N3CCCCC3)[C@]12O	ZINC000299848905	IF	Annotated	Anodyne	
C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@@H](O)c3ccccc3)C(=O)[C@@]1(C)[C@H]1CC[C@H]2O1	ZINC000299849250	IF	Annotated	Anodyne	
C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@@H](O)c3ccccc3)C(=O)[C@]1(C)[C@H]1CC[C@H]2O1	ZINC000299849252	IF	Annotated	Anodyne	
C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@H](O)c3ccccc3)C(=O)[C@]1(C)[C@H]1CC[C@H]2O1	ZINC000299849254	IF	Annotated	Anodyne	
C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@H](O)c3ccccc3)C(=O)[C@@]1(C)[C@H]1CC[C@H]2O1	ZINC000299849256	IF	Annotated	Anodyne	
Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000299849372	IF	Annotated	Clean	
COc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC	ZINC000299849616	IF	Annotated	Bother	
COc1cc([C@@H]2[C@H]([N+](=O)[O-])[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC	ZINC000299849619	IF	Annotated	Bother	
NC(=S)n1[nH]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O	ZINC000299849737	IF	Annotated	Clean	
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(CCc3ccccc3)CC2)c(=O)c1=O	ZINC000299850657	IF	Annotated	Anodyne	
O=C1NC2(C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc12	ZINC000299850931	IF	Annotated	Bother	
O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000299851867	IF	Annotated	Bother	
O=C(c1nc2sc3ccccc3n2c1Cl)N1CCN([C@@H]2CC[C@@H](O)CC2)C(=O)C1	ZINC000299852028	IF	Annotated	Anodyne	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO	ZINC000299852961	IF	Annotated	Bother	
O=C1c2ccc(O)cc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	ZINC000299853851	IF	Annotated	Clean	
C=CCn1c(=Cc2ccccc2OC)c(O)nc(=Cc2cccc(Br)c2)c1=O	ZINC000299855052	IF	Annotated	Mild	
O=C1c2c(O)cccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	ZINC000299855556	IF	Annotated	Clean	
C=CCn1c(=Cc2ccccc2OC)c(O)nc(=Cc2ccccc2C(F)(F)F)c1=O	ZINC000299855774	IF	Annotated	Mild	
Cc1cc(Br)cc(Cn2c(=O)ccn(CC(=O)Nc3ccccc3)c2=O)c1	ZINC000299856077	IF	Annotated	Anodyne	
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc1OC	ZINC000299857265	IF	Annotated	Mild	
Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2cc(Cl)ccc2Cl)c1=O	ZINC000299857297	IF	Annotated	Anodyne	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O	ZINC000299857546	IF	Annotated	Mild	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O	ZINC000299858068	IF	Annotated	Mild	
C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)OC)cccc2c1/C=C1\NC(=O)[C@H](C)NC1=O	ZINC000299858369	IF	Annotated	Mild	
CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc(-c3noc(=O)[nH]3)cc12	ZINC000299858434	IF	Annotated	Anodyne	
COc1ccc2c(c1)[C@]1(C(=O)N2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21	ZINC000299858888	IF	Annotated	Anodyne	
COc1ccc2c(c1)[C@@]1(C(=O)N2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21	ZINC000299858889	IF	Annotated	Anodyne	
CSCC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1	ZINC000299859114	IF	Annotated	Bother	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1OC)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12	ZINC000299860060	IF	Annotated	Anodyne	
O=C1c2cccc(O)c2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	ZINC000299861419	IF	Annotated	Clean	
COc1ccc(-c2noc3nc(C)n(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)cc1	ZINC000299861584	IF	Annotated	Anodyne	
COc1ccc(OC)c(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1	ZINC000299862744	IF	Annotated	Mild	
CCc1nc2onc(-c3ccc(OC)cc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1	ZINC000299863518	IF	Annotated	Anodyne	
COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21	ZINC000299865893	IF	Annotated	Anodyne	
O=C1CC2(CCN(c3c(Cl)cncc3-c3ccc(N4CCOCC4)cc3)CC2)C(=O)N1	ZINC000299866634	IF	Annotated	Anodyne	
Cc1nc2onc(-c3ccc([N+](=O)[O-])cc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1	ZINC000299867156	IF	Annotated	Bother	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12	ZINC000299867535	IF	Annotated	Anodyne	
O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12	ZINC000299868141	IF	Annotated	Bother	
O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12	ZINC000299868142	IF	Annotated	Bother	
COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21	ZINC000299868556	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)NCCOCCOCCNc1cc(O)nc2c([N+](=O)[O-])cccc12	ZINC000299869045	IF	Annotated	Bother	
Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1	ZINC000299869859	IF	Annotated	Anodyne	
C/C(=N/NC(=O)/C(C#N)=C/N(C)C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000299869876	IF	Annotated	Reactive	
Cc1ccc(S(=O)(=O)NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)OCc2ccccc2)cc1	ZINC000299870971	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)OCc2ccccc2)cc1	ZINC000299870972	IF	Annotated	Anodyne	
COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C#N)[C@@H]23	ZINC000299871589	IF	Annotated	Mild	
COC(=O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C#N)[C@@H]23	ZINC000299871590	IF	Annotated	Mild	
COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C#N)cc1)[C@@H]23	ZINC000299872064	IF	Annotated	Mild	
CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1	ZINC000299872646	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1	ZINC000299872647	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1	ZINC000299872648	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1	ZINC000299872649	IF	Annotated	Anodyne	in-vitro
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000299873946	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000299873947	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000299873948	IF	Annotated	Anodyne	 
CN1CCC[C@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000299874080	IF	Annotated	Anodyne	 
CN1CCC[C@@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000299874081	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000299874695	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000299874696	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000299874697	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1	ZINC000299875069	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1	ZINC000299875070	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	ZINC000299875133	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	ZINC000299875134	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	ZINC000299875271	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	ZINC000299875272	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000299875282	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000299875283	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000299875284	IF	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000299875285	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	ZINC000299875592	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	ZINC000299875593	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC	ZINC000299875884	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC	ZINC000299875885	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC	ZINC000299875886	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC	ZINC000299875887	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000299875984	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000299875985	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000299876340	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000299876341	IF	Annotated	Anodyne	 
C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@]13O2	ZINC000299878451	IF	Annotated	Anodyne	 
C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@@]13O2	ZINC000299878452	IF	Annotated	Anodyne	 
C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000299878728	IF	Annotated	Anodyne	 
CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	ZINC000299878879	IF	Annotated	Anodyne	 
CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	ZINC000299878880	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	ZINC000299879348	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	ZINC000299879349	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	ZINC000299879350	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000299879918	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000299879919	IF	Annotated	Anodyne	 
C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000299880036	IF	Annotated	Anodyne	 
C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000299880037	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1	ZINC000299880140	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1	ZINC000299880141	IF	Annotated	Anodyne	 
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)C1	ZINC000299880171	IF	Annotated	Anodyne	 
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)C1	ZINC000299880172	IF	Annotated	Anodyne	 
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	ZINC000299880352	IF	Annotated	Anodyne	 
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	ZINC000299880353	IF	Annotated	Anodyne	 
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	ZINC000299880354	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000299880439	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000299880440	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000299881954	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000299881955	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000299881985	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000299881986	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000299882308	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000299882309	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000299882310	IF	Annotated	Anodyne	 
CN1CCC[C@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000299883577	IF	Annotated	Anodyne	 
CN1CCC[C@@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000299883578	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1	ZINC000299884209	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1	ZINC000299884210	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1	ZINC000299884441	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1	ZINC000299884442	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC	ZINC000299884890	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC	ZINC000299884891	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NC)CC(C)(C)O2	ZINC000299884936	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000299886034	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000299886035	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000299886036	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299886241	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299886242	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299886243	IF	Annotated	Anodyne	 
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000299887562	IF	Annotated	Anodyne	 
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC(=O)N2CCOCC2)cc1	ZINC000003014095	IF	Annotated	Reactive	 
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC(=O)N2CCOCC2)cc1	ZINC000003014097	IF	Annotated	Reactive	 
Cc1cc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3C2=O)no1	ZINC000003014994	IF	Annotated	Anodyne	 
CCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C	ZINC000003018393	IF	Annotated	Mild	 
CCNc1nc(NCC)n2c(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2n1	ZINC000003291298	IF	Annotated	Clean	 
CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1	ZINC000003322718	IF	Annotated	Anodyne	 
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2oc3ccccc3c2C)c(=O)[nH]c1=O	ZINC000003345953	IF	Annotated	Anodyne	 
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1	ZINC000003399260	IF	Annotated	Anodyne	 
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@H]1CCCN1C(=O)c1cccs1	ZINC000003411470	IF	Annotated	Anodyne	 
COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC	ZINC000003417109	IF	Annotated	Anodyne	 
CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O)[C@H]2O1	ZINC000301055176	IF	Annotated	Reactive	 
CC1(C)S[C@@H]2[C@H](/N=C(\O)[C@H](/N=C\c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	ZINC000030691003	IF	Annotated	Mild	in-man
COC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(/C=C/C=C(/C)C(=O)O)OC2=O)[C@@]3(C(=O)OC)CC1	ZINC000306147338	IF	Annotated	Anodyne	 
COC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@]3(C(=O)OC)CC1	ZINC000306147339	IF	Annotated	Anodyne	 
COC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(C(=O)OC)CC1	ZINC000306147340	IF	Annotated	Anodyne	 
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)NCCO[S@@](C)(=O)=S)cc2)cc1	ZINC000306147426	IF	Annotated	Clean	 
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)NCCO[S@](C)(=O)=S)cc2)cc1	ZINC000306147427	IF	Annotated	Clean	 
CC1(C)C=Cc2c(ccc3c2NC(=O)[C@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1	ZINC000031165668	IF	Annotated	Anodyne	
CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000031430846	IF	Annotated	Clean	 
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000031502513	IF	Annotated	Mild	in-vitro biogenic
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1	ZINC000031542586	IF	Annotated	Reactive	in-vitro biogenic
CNCCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C[C@H]3[C@@](C)(C=O)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1C	ZINC000031720599	IF	Annotated	Mild	
CCNC(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)(CC)c3ccc(Cl)cc3)[C@H]12	ZINC000031795926	IF	Annotated	Bother	
CCNC(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(CC)c3ccc(Cl)cc3)[C@H]12	ZINC000031795931	IF	Annotated	Bother	
C=CC[C@]12C=C(OC)[C@@H](O)[C@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@H]2OC(C)=O	ZINC000031852324	IF	Annotated	Mild	 
CCOC(=O)[C@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1	ZINC000031870669	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1	ZINC000031870670	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1	ZINC000031870671	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1	ZINC000031870672	IF	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	ZINC000031904803	IF	Annotated	Anodyne	
O=C(O)CCC(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	ZINC000031905066	IF	Annotated	Bother	
COc1cc2c(cc1OC)[C@H]1[C@H](O)[C@@H]3CCC(=O)N3C[C@H]1c1cc(OC)c(OC)cc1-2	ZINC000031907987	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@H]1CN3C(=O)CC[C@H]3[C@@H](O)[C@@H]1c1cc(OC)c(OC)cc1-2	ZINC000031907990	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@H]1[C@H](O)[C@H]3CCC(=O)N3C[C@H]1c1cc(OC)c(OC)cc1-2	ZINC000031907994	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@H]1CN3C(=O)CC[C@@H]3[C@@H](O)[C@@H]1c1cc(OC)c(OC)cc1-2	ZINC000031907998	IF	Annotated	Anodyne	
C[C@@H]1[C@@H]2[C@@H](CN)[C@@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F	ZINC000032050590	IF	Annotated	Anodyne	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnc[nH]3)ccc(F)c12	ZINC000032086719	IF	Annotated	Anodyne	 
COC(=O)[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	ZINC000032091357	IF	Annotated	Anodyne	 
CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@](C)(CC/C(C)=C3/OC(=O)C[C@@H]31)OC(=O)C(=O)[C@]2(O)C(C)C	ZINC000032296549	IF	Annotated	Anodyne	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)c(Cl)c1)[C@H]1CCCN1C21C(=O)c2ccccc2C1=O	ZINC000033333566	IF	Annotated	Clean	 
C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	ZINC000033399467	IF	Annotated	Bother	
O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1	ZINC000033413084	IF	Annotated	Anodyne	 
O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1	ZINC000033413085	IF	Annotated	Anodyne	
CCC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000033505301	IF	Annotated	Anodyne	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccoc2)c1CSc1ccc(Cl)cc1	ZINC000033516800	IF	Annotated	Reactive	 
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nccs3)ccnc12	ZINC000033820018	IF	Annotated	Anodyne	 
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccccn3)ccnc12	ZINC000033820025	IF	Annotated	Anodyne	 
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000033833008	IF	Annotated	Mild	in-vitro biogenic
COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@H]4CC(C)(C)C[C@]4(O)C=C(C=O)[C@]23O)c(O)c1	ZINC000033833049	IF	Annotated	Reactive	in-man
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@]4(O)C=C(C=O)[C@]23O)c(O)c1	ZINC000033833050	IF	Annotated	Reactive	in-man
C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCN2CCOCC2)N1C(=O)c1ccccc1	ZINC000033913750	IF	Annotated	Anodyne	 
O=[N+]([O-])c1cccc(/C=N\Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1	ZINC000033921163	IF	Annotated	Mild	 
CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	ZINC000033943472	IF	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	ZINC000033943476	IF	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)COC(=O)C/C=C/[C@@H]2C)cc1	ZINC000033943494	IF	Annotated	Anodyne	
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000033970643	IF	Annotated	Reactive	in-man
CC(C)C1=C2[C@H]3CC=C(C=O)[C@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000033970644	IF	Annotated	Reactive	in-man
CC(C)C1=C2[C@@H]3CC=C(C=O)[C@@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000033970645	IF	Annotated	Reactive	in-man
CC(C)C1=C2[C@H]3CC=C(C=O)[C@@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000033970646	IF	Annotated	Reactive	in-man
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN	ZINC000033989793	IF	Annotated	Anodyne	
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@@H](O)CN	ZINC000033989794	IF	Annotated	Anodyne	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2O	ZINC000034012397	IF	Annotated	Mild	in-vitro biogenic
C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC	ZINC000034012776	IF	Annotated	Mild	 
COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C	ZINC000034047317	IF	Annotated	Bother	
CC(C)n1c(C(=O)N(C)C)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2	ZINC000034086839	IF	Annotated	Anodyne	
CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000034127184	IF	Annotated	Anodyne	 
CC(C)(C)[C@H]1COC(=O)CC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000034127185	IF	Annotated	Anodyne	 
C[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000034128753	IF	Annotated	Anodyne	 
O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1	ZINC000034148654	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1	ZINC000034148752	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C/[C@@H]2C)cc1	ZINC000034148754	IF	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1C1CCCCC1)/C(=N\OCc1ccccc1)C[C@@H](O)[C@H]3O	ZINC000034148795	IF	Annotated	Mild	
O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1C1CCCCC1)/C(=N/OCc1ccccc1)C[C@@H](O)[C@H]3O	ZINC000034148797	IF	Annotated	Mild	
C=CCc1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000034267810	IF	Annotated	Mild	
C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)C[C@@H]1CNC1CC1	ZINC000034323961	IF	Annotated	Anodyne	
CCN(NC(=O)CC(=O)NN(CC)C(=S)c1ccccc1)C(=S)c1ccccc1	ZINC000034351453	IF	Annotated	Reactive	 
CCC(C(=O)NN(C)C(=S)c1ccccc1)C(=O)NN(C)C(=S)c1ccccc1	ZINC000034391686	IF	Annotated	Reactive	 
N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	ZINC000034480135	IF	Annotated	Anodyne	 
COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1OC	ZINC000034509321	IF	Annotated	Anodyne	
O=C(O)c1cc2cc(I)cc(I)c2oc1=O	ZINC000034540522	IF	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@@H](C)[C@]2(C)C=C(c3ccoc3)O[C@@H]3C[C@H](O)[C@]4(CO4)[C@](C)([C@H]1OC(C)=O)[C@H]32	ZINC000034585660	IF	Annotated	Anodyne	in-vitro biogenic
CCC(C)(CC)OC(=O)CCNC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000034630864	IF	Annotated	Anodyne	
CCC(C)(CC)OC(=O)CCNC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000034630865	IF	Annotated	Anodyne	
CCCC[C@H](O)CCC(=O)O[C@H]1[C@H](C)O[C@]2(C)[C@@H](OC(C)=O)[C@@H](C)C(=O)O[C@H]2[C@@H]1C	ZINC000034636491	IF	Annotated	Anodyne	
C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@](O)(CO)CCNC(=O)OC)n1	ZINC000034642679	IF	Annotated	Mild	
C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@@](O)(CO)CCNC(=O)OC)n1	ZINC000034642680	IF	Annotated	Mild	
CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12	ZINC000034644434	IF	Annotated	Clean	
C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@@](O)(CO)CCNC(=O)OC)n1	ZINC000034773628	IF	Annotated	Mild	
CN1C(=O)[C@@H]2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N	ZINC000034788555	IF	Annotated	Mild	
CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@@H](C)C(=O)NO	ZINC000034801754	IF	Annotated	Mild	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2	ZINC000034809424	IF	Annotated	Anodyne	 
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncco3)ncc(F)c12	ZINC000034820830	IF	Annotated	Anodyne	 
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ncc(F)c12	ZINC000034820840	IF	Annotated	Anodyne	 
C=CC(C)(C)[C@@]12C[C@]3(O)C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	ZINC000034842884	IF	Annotated	Mild	 
C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)cc2)CCN1	ZINC000034849792	IF	Annotated	Mild	 
O=c1c(/C(O)=N/C[C@@H]2CCCO2)c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc12	ZINC000034860464	IF	Annotated	Mild	 
O=c1c(/C(O)=N/C[C@H]2CCCO2)c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc12	ZINC000034860467	IF	Annotated	Mild	 
CCCCNC(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC	ZINC000034963520	IF	Annotated	Mild	
O=C(O)c1nc(-c2sccc2NS(=O)(=O)c2ccc3ccccc3c2)[nH]c(=O)c1O	ZINC000003582757	IF	Annotated	Anodyne	
COc1ccc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12	ZINC000003591434	IF	Annotated	Anodyne	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)c(F)c(F)c(F)c12	ZINC000003591447	IF	Annotated	Anodyne	
Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)C[C@@H]2NC(=O)NC2=O)cc1	ZINC000003615555	IF	Annotated	Anodyne	 
Cc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)C[C@@H]2NC(=O)NC2=O)cc1	ZINC000003615558	IF	Annotated	Anodyne	 
Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)C[C@H]2NC(=O)NC2=O)cc1	ZINC000003615560	IF	Annotated	Anodyne	 
Cc1ccc([C@H](C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)C[C@H]2NC(=O)NC2=O)cc1	ZINC000003615562	IF	Annotated	Anodyne	 
Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000003641398	IF	Annotated	Reactive	
Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)Oc4ccccc4[C@@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000003641399	IF	Annotated	Anodyne	 
Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000003641400	IF	Annotated	Reactive	
Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000003641402	IF	Annotated	Reactive	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnco3)ccc(F)c12	ZINC000003648810	IF	Annotated	Anodyne	 
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncon3)ccc(F)c12	ZINC000003648835	IF	Annotated	Anodyne	 
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@H]1C1(CC=CC1)C(=O)N2C(=O)C1CC1	ZINC000003649682	IF	Annotated	Anodyne	
C=C(C)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C	ZINC000003649686	IF	Annotated	Mild	
CCOc1ccc(-n2cc(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3c2=O)cc1	ZINC000003660470	IF	Annotated	Anodyne	 
COc1ccccc1CNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2	ZINC000003662148	IF	Annotated	Anodyne	 
Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc23)CC1	ZINC000003665122	IF	Annotated	Anodyne	 
Cc1cc(Br)ccc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12	ZINC000003665271	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(C)C(/N=N\c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	ZINC000003671177	IF	Annotated	Clean	 
CCOC(=O)[C@]1(C)C(/N=N\c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	ZINC000003671179	IF	Annotated	Clean	 
COc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN(C)C)c(O)c1ccccc13	ZINC000003777806	IF	Annotated	Clean	investigational
COC(=O)CN(C(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)C1CCCCC1	ZINC000003778309	IF	Annotated	Anodyne	
CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1	ZINC000003782330	IF	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1	ZINC000003786888	IF	Annotated	Anodyne	
CO[C@@H]1NC(=O)c2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]21C	ZINC000003809584	IF	Annotated	Anodyne	 
Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC2CCCC2)CC(=O)NO)sc1C	ZINC000003817699	IF	Annotated	Anodyne	 
O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000003821462	IF	Annotated	Mild	
COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=S)N1	ZINC000003823774	IF	Annotated	Anodyne	
COc1cc(O)c2c(c1C)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2	ZINC000003823776	IF	Annotated	Anodyne	
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@](C)(O)[C@](C)(O)C2	ZINC000003825655	IF	Annotated	Anodyne	in-vitro biogenic
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O	ZINC000003875294	IF	Annotated	Mild	 
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O	ZINC000003875295	IF	Annotated	Mild	 
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]1OC(C)=O	ZINC000003875296	IF	Annotated	Mild	 
CC[C@@H]1CCC[C@H](C)CC[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]2O)[C@H](CC)CCCNC1=O	ZINC000003920026	IF	Annotated	Anodyne	 
COC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(cc(OC)c(OC)c2OC)C[C@H]1CO	ZINC000035034256	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000035086298	IF	Annotated	Anodyne	
CCOC(=O)c1c(SC)nn2c(=O)n(-c3ccc(Cl)c(C(F)(F)F)c3)nnc12	ZINC000035245073	IF	Annotated	Anodyne	 
CCOC(=O)c1c(SC)nn2c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)nnc12	ZINC000035245089	IF	Annotated	Anodyne	 
CC1(C)C=Cc2c(ccc3c2NC(=O)[C@]32C[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1	ZINC000035270983	IF	Annotated	Anodyne	 
O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCC(=O)O)cc2)C=C1	ZINC000035323452	IF	Annotated	Mild	
C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000035331277	IF	Annotated	Mild	 
CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32C[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1	ZINC000035331378	IF	Annotated	Anodyne	
Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	ZINC000035801511	IF	Annotated	Anodyne	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1	ZINC000035861515	IF	Annotated	Anodyne	
CC(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1Cc1ccccc1	ZINC000035934311	IF	Annotated	Anodyne	
Cc1noc(C)c1-c1ccc([C@]2(CN3Cc4ccc(F)cc4C3=O)NC(=O)NC2=O)cc1	ZINC000035970330	IF	Annotated	Anodyne	
CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)c1	ZINC000035970402	IF	Annotated	Mild	
C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C	ZINC000035997869	IF	Annotated	Mild	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@@H](C#N)[C@@H]1c1cccnc1	ZINC000036032928	IF	Annotated	Mild	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@H](C#N)[C@@H]1c1cccnc1	ZINC000036032929	IF	Annotated	Mild	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@@H](C#N)[C@H]1c1cccnc1	ZINC000036032930	IF	Annotated	Mild	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@H](C#N)[C@H]1c1cccnc1	ZINC000036032931	IF	Annotated	Mild	
COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC	ZINC000036088951	IF	Annotated	Anodyne	
CCCN1CCN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1	ZINC000036221408	IF	Annotated	Anodyne	 
Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000036287097	IF	Annotated	Reactive	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@H](CCl)O3)O2)c(=O)[nH]c1=O	ZINC000036287100	IF	Annotated	Reactive	
O=C(c1nc2c([nH]1)c1oc(=O)[nH]c1c1oc(=O)[nH]c21)N1CCC(Cc2ccccc2)CC1	ZINC000036294473	IF	Annotated	Bother	
N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1	ZINC000036310851	IF	Annotated	Anodyne	in-vivo
CS(=O)(=O)c1cccc(-c2cc(N3C[C@@H](N)[C@H](c4cc(F)c(F)cc4F)C3)ncn2)c1	ZINC000036310981	IF	Annotated	Anodyne	 
COC(=O)[C@]1(CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]	ZINC000036375875	IF	Annotated	Clean	
COC(=O)[C@]1(CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]	ZINC000036375877	IF	Annotated	Mild	
O=C(O)c1cc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cs1	ZINC000036381394	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4[nH]cnc34)CC2)cc1	ZINC000036381489	IF	Annotated	Anodyne	
CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC	ZINC000036382330	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1	ZINC000036382450	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1	ZINC000036382451	IF	Annotated	Anodyne	 
Cc1ccc(CN2C(=O)[C@@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1	ZINC000036382458	IF	Annotated	Anodyne	 
Cc1ccc(CN2C(=O)[C@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1	ZINC000036382459	IF	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cncn4C)nc4ccccc34)CC2)cc1	ZINC000036382624	IF	Annotated	Anodyne	
COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCc4cccnc4)[C@H]3C2=O)cc1OC	ZINC000036382964	IF	Annotated	Anodyne	
Cc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1	ZINC000036383011	IF	Annotated	Anodyne	 
COc1cc(CN2c3ccc(Br)cc3C(=O)CS2(=O)=O)cc(OC)c1	ZINC000036383071	IF	Annotated	Anodyne	
Cc1ccccc1C(=O)O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3	ZINC000036383114	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)N[C@@]2(C)C(=O)OC	ZINC000036386429	IF	Annotated	Anodyne	 
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12	ZINC000036386461	IF	Annotated	Anodyne	 
CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	ZINC000036386470	IF	Annotated	Anodyne	 
CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	ZINC000036386498	IF	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000036386546	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C	ZINC000036387208	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C	ZINC000036387219	IF	Annotated	Anodyne	 
COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1	ZINC000036387406	IF	Annotated	Anodyne	 
Cc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@@]32O4)c1	ZINC000036388011	IF	Annotated	Anodyne	 
CCN(CC)C(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000036388191	IF	Annotated	Anodyne	 
C[C@@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	ZINC000036388204	IF	Annotated	Anodyne	 
C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	ZINC000036388206	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C	ZINC000036389025	IF	Annotated	Anodyne	 
CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O	ZINC000036389035	IF	Annotated	Anodyne	 
COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@H](O)[C@]34CCCN5CCC[C@@]53C(=O)C[C@H]24)cc1	ZINC000036402498	IF	Annotated	Anodyne	
CCOC(=O)O[C@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@H](C)OC(=O)OCC	ZINC000036410127	IF	Annotated	Anodyne	
CCOC(=O)O[C@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@@H](C)OC(=O)OCC	ZINC000036410128	IF	Annotated	Anodyne	
CCOC(=O)O[C@@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@H](C)OC(=O)OCC	ZINC000036410129	IF	Annotated	Anodyne	
COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCCN3C)c(Br)cc1Br	ZINC000036445370	IF	Annotated	Anodyne	 
C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](CCC[C@]23CO3)[C@@](C)(CCC2=CC(=O)OC2)[C@@]1(C)O	ZINC000036454799	IF	Annotated	Anodyne	
C=C[C@@](C)(O)C[C@@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2	ZINC000036472085	IF	Annotated	Mild	
C=C[C@@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2	ZINC000036472086	IF	Annotated	Mild	
C=C[C@](C)(O)C[C@@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2	ZINC000036472087	IF	Annotated	Mild	
C=C[C@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2	ZINC000036472088	IF	Annotated	Mild	
COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CO4)c(OC)c1	ZINC000036472181	IF	Annotated	Anodyne	
COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@@H]2CO4)c(OC)c1	ZINC000036472187	IF	Annotated	Anodyne	
Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2	ZINC000036472927	IF	Annotated	Anodyne	
CS(=O)(=O)n1c(CCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)c(Cl)cc21	ZINC000036473796	IF	Annotated	Anodyne	
O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCNC2	ZINC000036520920	IF	Annotated	Anodyne	
O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCNC2	ZINC000036520924	IF	Annotated	Anodyne	
CCNC(=O)c1cc2c(-c3cc(OCC(N)=O)c(Cl)cc3Cl)nc(N)nc2s1	ZINC000037246119	IF	Annotated	Anodyne	
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(Cn4ccccc4=N)c4ccccc4c3)C[C@H]12	ZINC000377466657	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(Cn5ccc(=N)cc5)cccc4c3)C[C@H]12	ZINC000377810349	IF	Annotated	Anodyne	
COc1ccccc1COc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O	ZINC000377815871	IF	Annotated	Anodyne	
O=[n+]1[nH]c2c(I)cnn2c2cc(OCCc3ccccc3)ccc21	ZINC000377815888	IF	Annotated	Anodyne	
Cc1cc2c(N=NC(N)=S)c(O)n(CN3CCN(C)CC3)c2cc1Br	ZINC000377817455	IF	Annotated	Clean	
COc1ccc2cc3n(cc-2c1=NCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2	ZINC000377820002	IF	Annotated	Anodyne	
COc1cc([C@@H]2CC(c3c(C)n(O)c4ccc(F)cc4[n+]3=O)=NN2)cc(OC)c1OC	ZINC000377825227	IF	Annotated	Anodyne	
COc1cc([C@H]2CC(c3c(C)n(O)c4ccc(F)cc4[n+]3=O)=NN2)cc(OC)c1OC	ZINC000377825228	IF	Annotated	Anodyne	
O=[n+]1[nH]c2c(I)cnn2c2cc(OCc3cccs3)ccc21	ZINC000377829962	IF	Annotated	Anodyne	
COc1ccc(COc2ccc3c(c2)n2ncc(I)c2[nH][n+]3=O)cc1	ZINC000377829969	IF	Annotated	Anodyne	
O=[n+]1[nH]c2c(I)cnn2c2cc(NCCc3ccccc3)ccc21	ZINC000377845080	IF	Annotated	Anodyne	
COc1ccccc1CNc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O	ZINC000377845086	IF	Annotated	Anodyne	
CN(Cc1ccccc1)c1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O	ZINC000377845190	IF	Annotated	Anodyne	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O	ZINC000377845794	IF	Annotated	Mild	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+](=O)c2cc(C(F)(F)F)ccc2n1O	ZINC000377845812	IF	Annotated	Mild	
COc1cc(CN2CCN(C)CC2)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2	ZINC000377848961	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4cccc(Cn5ccc(=N)cc5)c4c3)C[C@H]12	ZINC000377867600	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4cc(Cn5ccccc5=N)ccc4c3)C[C@H]12	ZINC000377867601	IF	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4cccc(Cn5ccccc5=N)c4c3)C[C@H]12	ZINC000377867603	IF	Annotated	Anodyne	
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(Cn4ccc(=N)cc4)c4ccccc4c3)C[C@H]12	ZINC000378655029	IF	Annotated	Anodyne	
CN(C)c1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000038141994	IF	Annotated	Reactive	
CC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)N(C)C)c3ccccc32)nc2ccccc21	ZINC000038142851	IF	Annotated	Anodyne	
C[C@@H]1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1	ZINC000038147691	IF	Annotated	Anodyne	
C[C@H]1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1	ZINC000038147692	IF	Annotated	Anodyne	
C=C1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1	ZINC000038147693	IF	Annotated	Anodyne	
CN1CCN(C2=C(Cl)C(=O)C(c3cnc(N4CCCCC4)s3)=C(Cl)C2=O)CC1	ZINC000038152513	IF	Annotated	Mild	 
CCS(=O)(=O)C1=CC(=NC(=O)C2=C/C(=C3/C=CC=CN3)Nc3ccccc32)C(=O)C=C1	ZINC000038160682	IF	Annotated	Anodyne	 
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000038263397	IF	Annotated	Anodyne	
COC(=O)c1c(O)cccc1O[C@H](/C=C/c1cccc(-c2cc(C(=O)O)no2)c1)CO	ZINC000038346991	IF	Annotated	Anodyne	
COC(=O)c1c(O)cccc1O[C@@H](/C=C/c1cccc(-c2cc(C(=O)O)no2)c1)CO	ZINC000038346992	IF	Annotated	Anodyne	
C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@]2(C=O)C(C=O)=C[C@@H](OC(C)=O)C[C@@H]21	ZINC000038347186	IF	Annotated	Reactive	
CC(C)C(C(=O)NN(C)C(=S)c1ccccc1)C(=O)NN(C)C(=S)c1ccccc1	ZINC000038451681	IF	Annotated	Reactive	 
C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)C[C@@H]1CNC1CC1	ZINC000038460537	IF	Annotated	Anodyne	
O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc([C@H]2C=CS(=O)(=O)CC2)c(F)c1	ZINC000038480345	IF	Annotated	Anodyne	
O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc([C@@H]2C=CS(=O)(=O)CC2)c(F)c1	ZINC000038480346	IF	Annotated	Anodyne	
O=C1C=CC[C@H]([C@H](O)[C@H](O[C@@H]2[C@@H](c3ccccc3)O[C@H]3C=CC(=O)O[C@H]32)c2ccccc2)O1	ZINC000038514045	IF	Annotated	Anodyne	
COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1	ZINC000038656469	IF	Annotated	Anodyne	 
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1	ZINC000038799914	IF	Annotated	Reactive	in-vitro biogenic
CCNC[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000038841021	IF	Annotated	Anodyne	
CCNC[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	ZINC000038841022	IF	Annotated	Anodyne	
N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(F)cc1	ZINC000038906586	IF	Annotated	Anodyne	 
COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCC=N3)c(Br)cc1Br	ZINC000038940331	IF	Annotated	Anodyne	 
Cc1c(N2C[C@H]3CC[C@H]4C[C@@]4(N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12	ZINC000038941060	IF	Annotated	Anodyne	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000038992261	IF	Annotated	Mild	
C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000038992262	IF	Annotated	Mild	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000038992263	IF	Annotated	Mild	
C=C([C@@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C	ZINC000038992264	IF	Annotated	Mild	
CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2[C@@H](OC(C)=O)C=C3C(=O)OC[C@@]3(O)[C@]12C	ZINC000039013329	IF	Annotated	Anodyne	 
C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1	ZINC000039037297	IF	Annotated	Mild	in-vivo
C=C1COC(=O)[C@@H]2[C@H]1C[C@H](O)[C@@]2(O)COC(=O)C1=CC=C(C(C)C)C[C@H]2[C@@H]1CC[C@H]2C	ZINC000039065397	IF	Annotated	Mild	in-vitro biogenic
CN1CCN(c2nnc3n2-c2ccc(Br)cc2C(c2ccccn2)=NC3)CC1	ZINC000039247028	IF	Annotated	Anodyne	 
CN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O	ZINC000039298596	IF	Annotated	Anodyne	 
CN(c1ccccc1)c1cc(NCc2ccccc2)c(S(=O)(=O)O)cc1S(N)(=O)=O	ZINC000039298598	IF	Annotated	Anodyne	
COc1cc([C@H]2SCC(=O)N2c2cccnc2)c(CCCN2CCN(C)CC2)cc1O	ZINC000039309890	IF	Annotated	Anodyne	
Cc1cccc(Oc2cc(NCc3ccco3)c(S(=O)(=O)O)cc2S(N)(=O)=O)c1	ZINC000039378679	IF	Annotated	Anodyne	
CN1CCCC[C@@H]1CNC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3cccc(F)c3)nc2C1	ZINC000039400136	IF	Annotated	Anodyne	 
CN1CCCC[C@H]1CNC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3cccc(F)c3)nc2C1	ZINC000039400139	IF	Annotated	Anodyne	 
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)cc2)n1	ZINC000004001685	IF	Annotated	Anodyne	 
CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1	ZINC000004003720	IF	Annotated	Anodyne	 
CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc3cc(C)ccn3)ccc21	ZINC000004034720	IF	Annotated	Anodyne	 
CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3cc(C)ccn3)ccc21	ZINC000004034721	IF	Annotated	Anodyne	 
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004041164	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004041169	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004041173	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004041178	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004041241	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004041246	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004041249	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004041253	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCO)cc1	ZINC000004041384	IF	Annotated	Bother	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCO)cc1	ZINC000004041387	IF	Annotated	Bother	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCO)cc1	ZINC000004041389	IF	Annotated	Bother	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCO)cc1	ZINC000004041392	IF	Annotated	Bother	
CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1	ZINC000004042897	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1	ZINC000004042902	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1	ZINC000004042908	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1	ZINC000004042919	IF	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1	ZINC000004045439	IF	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1	ZINC000004045443	IF	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1	ZINC000004045445	IF	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1	ZINC000004045446	IF	Annotated	Anodyne	
COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO	ZINC000004046309	IF	Annotated	Anodyne	
COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO	ZINC000004046312	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC	ZINC000004049002	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC	ZINC000004049003	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC	ZINC000004049004	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC	ZINC000004049005	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049042	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049043	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049044	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049045	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049058	IF	Annotated	Bother	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049059	IF	Annotated	Bother	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049060	IF	Annotated	Bother	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049061	IF	Annotated	Bother	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)cc1OC	ZINC000004049222	IF	Annotated	Anodyne	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)cc1OC	ZINC000004049223	IF	Annotated	Anodyne	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)cc1OC	ZINC000004049224	IF	Annotated	Anodyne	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)cc1OC	ZINC000004049225	IF	Annotated	Anodyne	
COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049641	IF	Annotated	Anodyne	
COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049642	IF	Annotated	Anodyne	
COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049643	IF	Annotated	Anodyne	
COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000004049644	IF	Annotated	Anodyne	
COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004049653	IF	Annotated	Bother	
COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004049654	IF	Annotated	Bother	
COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004049655	IF	Annotated	Bother	
COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004049656	IF	Annotated	Bother	
COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049657	IF	Annotated	Bother	
COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049658	IF	Annotated	Bother	
COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049659	IF	Annotated	Bother	
COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000004049660	IF	Annotated	Bother	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC	ZINC000004051343	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC	ZINC000004051344	IF	Annotated	Anodyne	
COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	ZINC000004051358	IF	Annotated	Bother	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	ZINC000004051359	IF	Annotated	Bother	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	ZINC000004051944	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	ZINC000004051947	IF	Annotated	Anodyne	
CC(C)(CO)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004051963	IF	Annotated	Bother	
CC(C)(CO)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004051966	IF	Annotated	Bother	
CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO	ZINC000004054861	IF	Annotated	Anodyne	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO	ZINC000004054864	IF	Annotated	Anodyne	
CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO	ZINC000004054866	IF	Annotated	Anodyne	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO	ZINC000004054868	IF	Annotated	Anodyne	
CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004054892	IF	Annotated	Anodyne	
CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004054893	IF	Annotated	Anodyne	
CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004054894	IF	Annotated	Anodyne	
CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004054895	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004054924	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004054925	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004054926	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004054927	IF	Annotated	Anodyne	
CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c1	ZINC000004055186	IF	Annotated	Anodyne	
CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c1	ZINC000004055187	IF	Annotated	Anodyne	
CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)c1	ZINC000004055188	IF	Annotated	Anodyne	
CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)c1	ZINC000004055189	IF	Annotated	Anodyne	
CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)CSc3nc(C)cc(C)c32)CC1	ZINC000004056875	IF	Annotated	Anodyne	 
COc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1	ZINC000004056885	IF	Annotated	Clean	 
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)c(OC)c1OC	ZINC000004076820	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)c(OC)c1OC	ZINC000004076829	IF	Annotated	Anodyne	
CN(C)C(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004076915	IF	Annotated	Bother	
CN(C)C(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004076921	IF	Annotated	Bother	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000004076949	IF	Annotated	Bother	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000004076964	IF	Annotated	Bother	
CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	ZINC000004077132	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	ZINC000004077150	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	ZINC000004077163	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	ZINC000004077181	IF	Annotated	Anodyne	
COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)n[nH]c2C)cc1	ZINC000004077543	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	ZINC000004080795	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	ZINC000004080796	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	ZINC000004080799	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004081015	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004081017	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004081020	IF	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004081022	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1	ZINC000004081115	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1	ZINC000004081117	IF	Annotated	Anodyne	
O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1	ZINC000004092501	IF	Annotated	Anodyne	
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c1	ZINC000004092765	IF	Annotated	Anodyne	
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c1	ZINC000004092766	IF	Annotated	Anodyne	
O=C1C[C@@H](C(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1	ZINC000004093317	IF	Annotated	Anodyne	 
O=C1C[C@@H](C(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1	ZINC000004093319	IF	Annotated	Anodyne	 
CC(=O)O[C@@]1(C)C[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=CC[C@H]21	ZINC000004098169	IF	Annotated	Anodyne	in-vitro
COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)n[nH]c2C)cc1	ZINC000004100932	IF	Annotated	Anodyne	
CN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1	ZINC000004101458	IF	Annotated	Anodyne	
C[C@H]1CCC[C@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)[C@@H]1C	ZINC000004111692	IF	Annotated	Anodyne	 
C[C@H]1CCC[C@@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)[C@@H]1C	ZINC000004111701	IF	Annotated	Anodyne	 
O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc21	ZINC000004143729	IF	Annotated	Anodyne	 
O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc21	ZINC000004143730	IF	Annotated	Anodyne	 
O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000004144841	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCOCCO	ZINC000004152089	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCOCCO	ZINC000004152090	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCOCCO	ZINC000004152091	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCOCCO	ZINC000004152092	IF	Annotated	Anodyne	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004152116	IF	Annotated	Anodyne	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004152117	IF	Annotated	Anodyne	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004152120	IF	Annotated	Anodyne	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004152123	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCN1CCOCC1	ZINC000004152427	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCN1CCOCC1	ZINC000004152429	IF	Annotated	Anodyne	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)c1	ZINC000004152546	IF	Annotated	Anodyne	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)c1	ZINC000004152547	IF	Annotated	Anodyne	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)c1	ZINC000004152548	IF	Annotated	Anodyne	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)c1	ZINC000004152549	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCO	ZINC000004152620	IF	Annotated	Bother	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCO	ZINC000004152622	IF	Annotated	Bother	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCO	ZINC000004152624	IF	Annotated	Bother	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCO	ZINC000004152626	IF	Annotated	Bother	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202216	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202217	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202218	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202219	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202220	IF	Annotated	Clean	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202221	IF	Annotated	Clean	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202222	IF	Annotated	Clean	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	ZINC000004202223	IF	Annotated	Clean	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N(C)C	ZINC000004204562	IF	Annotated	Bother	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N(C)C	ZINC000004204563	IF	Annotated	Bother	
CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO	ZINC000004205709	IF	Annotated	Anodyne	
CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO	ZINC000004205710	IF	Annotated	Anodyne	
CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO	ZINC000004205712	IF	Annotated	Anodyne	
CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO	ZINC000004205715	IF	Annotated	Anodyne	
CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004205766	IF	Annotated	Anodyne	
CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1	ZINC000004205769	IF	Annotated	Anodyne	
CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004205774	IF	Annotated	Anodyne	
CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1	ZINC000004205777	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004205853	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004205855	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004205859	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004205862	IF	Annotated	Anodyne	
CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c1	ZINC000004206626	IF	Annotated	Anodyne	
CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c1	ZINC000004206630	IF	Annotated	Anodyne	
CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c1	ZINC000004206631	IF	Annotated	Anodyne	
CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c1	ZINC000004206633	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cnccn2)C1	ZINC000004209465	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cnccn2)C1	ZINC000004209490	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cnccn2)C1	ZINC000004209498	IF	Annotated	Anodyne	
O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1	ZINC000004238321	IF	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1	ZINC000004238355	IF	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1	ZINC000004238359	IF	Annotated	Anodyne	 
COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1	ZINC000004238415	IF	Annotated	Anodyne	 
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1	ZINC000004238427	IF	Annotated	Anodyne	 
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)cc1	ZINC000004238428	IF	Annotated	Anodyne	 
O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1	ZINC000004238487	IF	Annotated	Anodyne	 
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1	ZINC000004238508	IF	Annotated	Anodyne	 
O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1	ZINC000004238551	IF	Annotated	Anodyne	 
COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)cc1	ZINC000004238649	IF	Annotated	Anodyne	 
O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1	ZINC000004238885	IF	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1	ZINC000004238887	IF	Annotated	Anodyne	 
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccs3)c2=O)cc1	ZINC000004238896	IF	Annotated	Anodyne	 
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1	ZINC000004238951	IF	Annotated	Anodyne	 
COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1	ZINC000004238958	IF	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1	ZINC000004238985	IF	Annotated	Anodyne	 
O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1	ZINC000004239002	IF	Annotated	Anodyne	 
COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1	ZINC000004239032	IF	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1	ZINC000004239066	IF	Annotated	Anodyne	 
COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)cc1	ZINC000004239163	IF	Annotated	Anodyne	 
COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)cc1	ZINC000004239164	IF	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1	ZINC000004239171	IF	Annotated	Anodyne	 
CCCn1c(=NC(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	ZINC000004295478	IF	Annotated	Anodyne	 
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	ZINC000004295741	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	ZINC000004295742	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	ZINC000004295743	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	ZINC000004295744	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1	ZINC000004296191	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1	ZINC000004296192	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1	ZINC000004296193	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296551	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296552	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296553	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296554	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004310341	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004310342	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004310343	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004310344	IF	Annotated	Anodyne	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381353	IF	Annotated	Anodyne	
O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381356	IF	Annotated	Anodyne	
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381359	IF	Annotated	Anodyne	
O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381362	IF	Annotated	Anodyne	
O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381427	IF	Annotated	Anodyne	
O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381431	IF	Annotated	Anodyne	
O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381432	IF	Annotated	Anodyne	
O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000004381438	IF	Annotated	Anodyne	
CCCCOc1ccc(-c2nnn(CC(=O)Nc3ncc(CC(=O)OCC)s3)n2)cc1	ZINC000004409864	IF	Annotated	Anodyne	 
COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1	ZINC000004411405	IF	Annotated	Anodyne	
COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1	ZINC000004411406	IF	Annotated	Anodyne	
C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1	ZINC000040330948	IF	Annotated	Mild	
C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)C)nn2)O1	ZINC000040380317	IF	Annotated	Mild	
CCOC(=O)C(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12	ZINC000040380616	IF	Annotated	Anodyne	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(C(C)=O)CC4)cc2)CC3)cc1	ZINC000040391224	IF	Annotated	Anodyne	
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NC1CCCCC1	ZINC000040391607	IF	Annotated	Anodyne	
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NC1CCCCC1	ZINC000040391610	IF	Annotated	Anodyne	
CC1(C)C[C@@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2ccccc2O1	ZINC000040391744	IF	Annotated	Anodyne	
CC1(C)C[C@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2ccccc2O1	ZINC000040391747	IF	Annotated	Anodyne	
O=C(c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12)N1CCOCC1	ZINC000040392256	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@H]43)[C@@]12C	ZINC000040392496	IF	Annotated	Anodyne	in-vitro
CCOC(=O)C(Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O)(C(=O)OCC)c1ccccc1	ZINC000040392926	IF	Annotated	Mild	
CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)C)N(Cc2ccccc2)C1=O	ZINC000040393641	IF	Annotated	Mild	
C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CCc1ccccc1	ZINC000040394158	IF	Annotated	Anodyne	
C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CCc1ccccc1	ZINC000040394160	IF	Annotated	Anodyne	
CC1CCN(C(=S)N/N=C/c2ccc(/C=C/c3ncc([N+](=O)[O-])n3CCO)cc2)CC1	ZINC000040403371	IF	Annotated	Mild	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040404960	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040404963	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040404966	IF	Annotated	Anodyne	
CCCC(=O)O[C@H]1[C@@H](O)[C@@]23[C@@H](CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@@H]12	ZINC000040406699	IF	Annotated	Anodyne	 
CCCC(=O)O[C@H]1[C@@H](O)[C@]23[C@H](O)O[C@@H]4OC(=O)[C@H](CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@@H]12)[C@@H]43	ZINC000040406702	IF	Annotated	Anodyne	
CC(=O)c1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1	ZINC000040409138	IF	Annotated	Anodyne	
C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1	ZINC000040412849	IF	Annotated	Mild	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3oc2c1	ZINC000040413687	IF	Annotated	Bother	
CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccsc1)n2CCC(N)=O	ZINC000040414518	IF	Annotated	Anodyne	
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2c1)OCO5	ZINC000040421483	IF	Annotated	Bother	
CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-c3ccccn3)c2[nH]1	ZINC000040421520	IF	Annotated	Anodyne	
CN(C)CCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O	ZINC000040421611	IF	Annotated	Bother	
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1	ZINC000040423521	IF	Annotated	Anodyne	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1	ZINC000040423522	IF	Annotated	Anodyne	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccsc3)CC2)c(F)c1	ZINC000040424021	IF	Annotated	Anodyne	
COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1	ZINC000040424031	IF	Annotated	Anodyne	
COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1	ZINC000040424032	IF	Annotated	Anodyne	
CC(=O)O[C@@H](c1ccc(Br)cc1)[C@H](OC(C)=O)c1ncc([N+](=O)[O-])n1C	ZINC000040424240	IF	Annotated	Bother	
CC(=O)O[C@H](c1ccc(Br)cc1)[C@H](OC(C)=O)c1ncc([N+](=O)[O-])n1C	ZINC000040424241	IF	Annotated	Bother	
CC(=O)O[C@@H](c1ccc(Br)cc1)[C@@H](OC(C)=O)c1ncc([N+](=O)[O-])n1C	ZINC000040424242	IF	Annotated	Bother	
CC(=O)O[C@@H](c1ncc([N+](=O)[O-])n1C)[C@H](OC(C)=O)c1ccc(Br)cc1	ZINC000040424243	IF	Annotated	Bother	
COc1cc2c(=O)n(CCNC(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5	ZINC000040428787	IF	Annotated	Bother	
CCO/C(O)=C1\C(CS(=O)(=O)c2ccccc2)=NC(C)=C(C#N)[C@H]1c1cccc[n+]1[O-]	ZINC000040447776	IF	Annotated	Reactive	
CCO/C(O)=C1\C(CS(=O)(=O)c2ccccc2)=NC(C)=C(C#N)[C@@H]1c1cccc[n+]1[O-]	ZINC000040447777	IF	Annotated	Reactive	
O=C1NC(=O)[C@@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000040465047	IF	Annotated	Mild	
O=C1NC(=O)[C@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000040465048	IF	Annotated	Mild	
CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c(Sc4ccccc4)c(=O)n3c2C1=O	ZINC000040465654	IF	Annotated	Anodyne	
C/C=C/c1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000040466237	IF	Annotated	Anodyne	
C[C@@H]1CC/C(=N\Nc2ccc(I)cc2)c2ncc(C(=O)O)c(=O)n21	ZINC000040466244	IF	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2ccc(I)cc2)c2ncc(C(=O)O)c(=O)n21	ZINC000040466245	IF	Annotated	Mild	
C=CCc1ccc(O[C@@H](C)C(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000040466388	IF	Annotated	Mild	
C=CCc1ccc(O[C@H](C)C(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000040466390	IF	Annotated	Mild	
CCCc1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000040466890	IF	Annotated	Anodyne	
CC(C)NC(=N)N/N=C\c1ccc(-c2cn3cc(/C=N\NC(=N)NC(C)C)ccc3n2)cc1	ZINC000040496724	IF	Annotated	Mild	
CC(C)NC(=N)N/N=C\c1ccc2nc(-c3ccc(/C=N/NC(=N)NC(C)C)cc3)cn2c1	ZINC000040496726	IF	Annotated	Mild	
CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)[C@H](C)S2	ZINC000040498244	IF	Annotated	Anodyne	
CN(Cc1ccco1)c1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1S(=O)(=O)O	ZINC000040505007	IF	Annotated	Anodyne	
CN(c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O)C1CCCCC1	ZINC000040505445	IF	Annotated	Anodyne	
Cc1ccccc1Nc1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O	ZINC000040505478	IF	Annotated	Anodyne	
CCc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000040556639	IF	Annotated	Anodyne	
Cc1cccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	ZINC000040556654	IF	Annotated	Anodyne	
Cc1cccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	ZINC000040556655	IF	Annotated	Anodyne	
Cc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000040564145	IF	Annotated	Anodyne	
Cc1ccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000040564148	IF	Annotated	Anodyne	
COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)OC(C)C)CS2)c(O)c1	ZINC000040564482	IF	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1	ZINC000040566795	IF	Annotated	Anodyne	
CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](/[O-])N(CC)CC)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000040566913	IF	Annotated	Clean	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O	ZINC000040568791	IF	Annotated	Anodyne	
O=c1[nH]cnc2c([N+](=O)[O-])ccc(Nc3ccc(OCCCN4CCOCC4)cc3)c12	ZINC000040584921	IF	Annotated	Bother	
N[C@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@H](N)C3)n2)C1	ZINC000040587750	IF	Annotated	Anodyne	 
CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(O)c(OC)c2)c2ccccc2n1	ZINC000040631659	IF	Annotated	Clean	
C=CCc1ccc(O[C@@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000040632045	IF	Annotated	Mild	
C=CCc1ccc(O[C@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	ZINC000040632047	IF	Annotated	Mild	
C[C@@H]1CC/C(=N\Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21	ZINC000040639232	IF	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21	ZINC000040639234	IF	Annotated	Mild	
NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCCc2ccco2)cc1Oc1ccccc1	ZINC000040639433	IF	Annotated	Anodyne	
CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)OC[C@H](CN2CCCCC2)O3)cs1	ZINC000040639466	IF	Annotated	Anodyne	
CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)OC[C@@H](CN2CCCCC2)O3)cs1	ZINC000040639468	IF	Annotated	Anodyne	
CNS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1	ZINC000040639591	IF	Annotated	Anodyne	
C[C@@H]1CC/C(=N\Nc2ccccc2I)c2ncc(C(=O)O)c(=O)n21	ZINC000040639593	IF	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2ccccc2I)c2ncc(C(=O)O)c(=O)n21	ZINC000040639595	IF	Annotated	Mild	
CCOC(=O)COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2O)cc1	ZINC000040753742	IF	Annotated	Mild	
CCOC(=O)COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2O)cc1	ZINC000040753745	IF	Annotated	Mild	
CS/C(=N\C#N)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1	ZINC000040763275	IF	Annotated	Mild	
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccn1	ZINC000040764043	IF	Annotated	Anodyne	
Cc1cccc(Nc2cc(NCc3ccco3)c(S(=O)(=O)O)cc2S(N)(=O)=O)c1	ZINC000040812512	IF	Annotated	Anodyne	
CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12	ZINC000040834547	IF	Annotated	Anodyne	
CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O	ZINC000040848498	IF	Annotated	Anodyne	
CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O	ZINC000040863355	IF	Annotated	Anodyne	
Cc1c[nH]c2c(N/C(=C\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cccc12	ZINC000040863971	IF	Annotated	Reactive	
C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)nc2)n1)c1ccc2ccccc2c1	ZINC000040864412	IF	Annotated	Anodyne	
C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@@H](N)C(=O)O)nc2)n1)c1ccc2ccccc2c1	ZINC000040864414	IF	Annotated	Anodyne	
O=C(CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)Nc1nnn[nH]1	ZINC000040864771	IF	Annotated	Clean	
Cc1cc2c(cc1S(=O)(=O)Oc1cccc(/C=N/NC(=O)c3ccncc3)c1)OCO2	ZINC000040865517	IF	Annotated	Reactive	
CN1CCN(C(=O)c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)CC1	ZINC000040865969	IF	Annotated	Anodyne	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCC4(CC3)OCCO4)cc21	ZINC000040866736	IF	Annotated	Bother	
Cc1cc2c(cc1S(=O)(=O)Oc1cccc(C(=O)N/N=C\c3ccncc3)c1)OCO2	ZINC000040866984	IF	Annotated	Reactive	
CCOC(=O)C1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2[N+](=O)[O-])CC1	ZINC000040873423	IF	Annotated	Bother	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC(=O)N[C@@H](C)C(=O)N1	ZINC000040873645	IF	Annotated	Anodyne	
O=S1(=O)CCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12	ZINC000040874189	IF	Annotated	Anodyne	
CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(Cl)cc2)S(=O)(=O)N1C	ZINC000040877869	IF	Annotated	Anodyne	
CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(Cl)cc2)S(=O)(=O)N1C	ZINC000040877873	IF	Annotated	Anodyne	
Cc1cc(C(=O)N2CC(O)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O	ZINC000040891884	IF	Annotated	Anodyne	
Cc1cc(C(=O)N2CC(O)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O	ZINC000040891886	IF	Annotated	Anodyne	
CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)C)N(CCC(C)(C)C)C1=O	ZINC000040892147	IF	Annotated	Mild	
CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2F)c2ccccc2n1	ZINC000040893889	IF	Annotated	Bother	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2c1	ZINC000040894394	IF	Annotated	Bother	
Cn1cc(C(=O)O)c(=O)c2cc(O)c(N3CCN(c4nc5ccccc5s4)CC3)cc21	ZINC000040899368	IF	Annotated	Anodyne	
O=C(C[C@H]1NC(=O)NC1=O)/N=c1\scc(-c2ccccc2)n1-c1ccc(Cl)cc1	ZINC000040901291	IF	Annotated	Anodyne	
O=C(C[C@@H]1NC(=O)NC1=O)/N=c1\scc(-c2ccccc2)n1-c1ccc(Cl)cc1	ZINC000040901293	IF	Annotated	Anodyne	
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC3)cc1	ZINC000040915414	IF	Annotated	Anodyne	
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1	ZINC000040917688	IF	Annotated	Mild	
COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2cc(F)cc(F)c2)cc1OC	ZINC000040918452	IF	Annotated	Anodyne	
CC(=O)O[C@@]1(C)[C@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]21	ZINC000040918539	IF	Annotated	Reactive	
CC(=O)O[C@@]1(C)[C@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]21	ZINC000040918540	IF	Annotated	Reactive	
CC(=O)O[C@@]1(C)[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]21	ZINC000040918541	IF	Annotated	Reactive	
CC(=O)O[C@@]1(C)[C@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]21	ZINC000040918542	IF	Annotated	Reactive	
O=[N+]([O-])c1cn2c(n1)S(=O)(=O)C[C@H](OCc1ccc(OCc3ccccc3)cc1)C2	ZINC000040919115	IF	Annotated	Bother	
O=[N+]([O-])c1cn2c(n1)S(=O)(=O)C[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2	ZINC000040919116	IF	Annotated	Bother	
CC(=O)c1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1	ZINC000040919274	IF	Annotated	Mild	
CC(=O)c1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1	ZINC000040919275	IF	Annotated	Mild	
CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O	ZINC000040933872	IF	Annotated	Anodyne	
CO[C@H]1[C@@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C[C@@H]1O	ZINC000040934504	IF	Annotated	Anodyne	
CN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c(Cl)c2)CC1=O	ZINC000040935399	IF	Annotated	Anodyne	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3ccc(Cl)s3)CC2)s1	ZINC000040937596	IF	Annotated	Bother	
COC(=O)[C@@H]1C(CO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	ZINC000040938550	IF	Annotated	Anodyne	
COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C)CC(=O)N1[C@H]2COCc1ccccc1	ZINC000040938617	IF	Annotated	Anodyne	
COc1cc2c(=O)n(CCN(C)CC#N)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	ZINC000040939748	IF	Annotated	Mild	
COc1c(C)c(OC)c(OC)c2c1C[C@H]1CNCC(=O)N1[C@H]2COCc1ccccc1	ZINC000040940470	IF	Annotated	Anodyne	
C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1	ZINC000040950208	IF	Annotated	Bother	
CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)Oc3cncc(Cl)c3)C(C)(C)S[C@H]12	ZINC000040951475	IF	Annotated	Anodyne	
COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@@H]1CCSC	ZINC000040952671	IF	Annotated	Anodyne	
COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@H]1CCSC	ZINC000040952673	IF	Annotated	Anodyne	
CCNC(=S)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1	ZINC000040954303	IF	Annotated	Anodyne	
CCOC(=O)Cc1nnc2c(C(=O)N(CC)CC)c(NCC(C)C)c3cccnc3n12	ZINC000040954541	IF	Annotated	Anodyne	
CN(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O	ZINC000040955558	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040957671	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040957674	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040957677	IF	Annotated	Anodyne	
CCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000040957746	IF	Annotated	Mild	
CCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000040974136	IF	Annotated	Anodyne	
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(OCCOC)cc3)c2[N+](=O)[O-])CC1	ZINC000040980535	IF	Annotated	Bother	
CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12[C@@H](OC(C)=O)O3	ZINC000042835520	IF	Annotated	Anodyne	in-vitro
CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12[C@H](OC(C)=O)O3	ZINC000042835522	IF	Annotated	Anodyne	
C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO	ZINC000042850996	IF	Annotated	Anodyne	
C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO	ZINC000042850999	IF	Annotated	Anodyne	
CN(C(=O)c1cc(C(F)(F)F)nn1C)c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000042922017	IF	Annotated	Anodyne	
Cc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)o1	ZINC000042922755	IF	Annotated	Anodyne	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(F)c(F)c1F)C1=C(N2)c2ccccc2C1=O	ZINC000042988635	IF	Annotated	Mild	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(F)c(F)c1F)C1=C(N2)c2ccccc2C1=O	ZINC000042988637	IF	Annotated	Mild	
NCCC[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	ZINC000043010882	IF	Annotated	Reactive	
CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1	ZINC000043011309	IF	Annotated	Anodyne	
[O-][n+]1nc2c(I)cnn2c2cc(OCCc3ccccc3)ccc21	ZINC000043011902	IF	Annotated	Anodyne	
CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OCCCO[N+](=O)[O-]	ZINC000043012128	IF	Annotated	Anodyne	
O=S(=O)(Cc1nnc(S)s1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1	ZINC000043014410	IF	Annotated	Anodyne	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccco3)CC1=O)N2	ZINC000043015181	IF	Annotated	Mild	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccco3)CC1=O)N2	ZINC000043015184	IF	Annotated	Mild	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1)C1=C(C[C@@H](c3ccco3)CC1=O)N2	ZINC000043015188	IF	Annotated	Mild	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@@H](c3ccco3)CC1=O)N2	ZINC000043015191	IF	Annotated	Mild	
COCCCn1c(CN2C(=O)/C(=N/OC[C@H](O)CC#N)c3ccccc32)nc2ccccc21	ZINC000043018728	IF	Annotated	Mild	
COCCCn1c(CN2C(=O)/C(=N/OC[C@@H](O)CC#N)c3ccccc32)nc2ccccc21	ZINC000043018730	IF	Annotated	Mild	
COc1ccc(COc2ccc3c(c2)n2ncc(I)c2n[n+]3[O-])cc1	ZINC000043019508	IF	Annotated	Anodyne	
CCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1	ZINC000043020417	IF	Annotated	Anodyne	
COCCCn1c(CN2C(=O)/C(=N/OCCN(C)C)c3ccccc32)nc2ccccc21	ZINC000043059515	IF	Annotated	Mild	
CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(=O)[nH]c2)c2ccc(F)cc2)cc1	ZINC000043064015	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(=O)[nH]c2)c2ccc(F)cc2)cc1	ZINC000043064019	IF	Annotated	Anodyne	
CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN(C)C)CC3)oc(=O)c12	ZINC000043064738	IF	Annotated	Anodyne	
CCSc1nnc(Cn2nc(-c3ccc(C)cc3)n(N)c2=O)n1-c1ccc(F)cc1	ZINC000043065316	IF	Annotated	Anodyne	
COc1cc2c(=O)n(CCn3ccnn3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	ZINC000043066021	IF	Annotated	Bother	
CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1	ZINC000043066089	IF	Annotated	Anodyne	
CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1	ZINC000043066093	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	ZINC000043066388	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	ZINC000043066392	IF	Annotated	Anodyne	
COc1ccccc1COc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]	ZINC000043067930	IF	Annotated	Anodyne	
CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1cccc(OCCCO[N+](=O)[O-])c1	ZINC000043068920	IF	Annotated	Anodyne	
CCSC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1	ZINC000043070349	IF	Annotated	Anodyne	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1F)C1=C(N2)c2ccccc2C1=O	ZINC000043074245	IF	Annotated	Mild	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1F)C1=C(N2)c2ccccc2C1=O	ZINC000043074248	IF	Annotated	Mild	
N#C/N=C(\Nc1ccc2ccccc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O	ZINC000043074335	IF	Annotated	Mild	
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000043080027	IF	Annotated	Bother	
COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cnco1	ZINC000043120474	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCCNC(=O)OC(C)(C)C)n2)cc1	ZINC000043122046	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000043122706	IF	Annotated	Clean	
O=c1n(C(CO)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1	ZINC000043151874	IF	Annotated	Anodyne	
COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1	ZINC000043197799	IF	Annotated	Anodyne	
CCCCCCCCSC[S@@](=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	ZINC000043226689	IF	Annotated	Mild	
CCCCCCCCSC[S@](=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	ZINC000043226692	IF	Annotated	Mild	
C[C@@H](/C(O)=N/S(=O)(=O)C(F)(F)F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	ZINC000043587265	IF	Annotated	Unstable	
C[C@@H](/C(O)=N/S(=O)(=O)c1cccnc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	ZINC000043587294	IF	Annotated	Unstable	
O=S(=O)(CC(F)(F)F)N1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3	ZINC000043617592	IF	Annotated	Reactive	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004545956	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004545957	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004545958	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004545959	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000004545995	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000004545996	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000004545997	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1	ZINC000004545998	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1	ZINC000004545999	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1	ZINC000004546000	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1	ZINC000004546002	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1	ZINC000004546004	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	ZINC000004547461	IF	Annotated	Anodyne	
C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004547864	IF	Annotated	Anodyne	
C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004547867	IF	Annotated	Anodyne	
C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004547870	IF	Annotated	Anodyne	
C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004547872	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC	ZINC000004547983	IF	Annotated	Anodyne	
COc1ccc([C@@H]2[C@H](C(=O)NCCN(C)C)CCC(=O)N2c2ccc(OC)cc2)cc1	ZINC000004563167	IF	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@@H](C(=O)NCCN(C)C)CCC(=O)N2c2ccc(OC)cc2)cc1	ZINC000004563169	IF	Annotated	Anodyne	 
COc1ccc([C@H]2[C@H](C(=O)NCCN(C)C)CCC(=O)N2c2ccc(OC)cc2)cc1	ZINC000004563170	IF	Annotated	Anodyne	 
COc1ccc([C@H]2[C@@H](C(=O)NCCN(C)C)CCC(=O)N2c2ccc(OC)cc2)cc1	ZINC000004563171	IF	Annotated	Anodyne	 
COc1cc2c(cc1OC)n(CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)n1c(C)cc(=O)nc21	ZINC000004585719	IF	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004612108	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004612109	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004612110	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000004612112	IF	Annotated	Anodyne	
C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004612173	IF	Annotated	Anodyne	
C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004612174	IF	Annotated	Anodyne	
C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004612175	IF	Annotated	Anodyne	
C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000004612176	IF	Annotated	Anodyne	
CC[C@@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O	ZINC000004654436	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1ccccc1F)N(C)C2=O	ZINC000004799336	IF	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@H](c1ccccc1F)N(C)C2=O	ZINC000004799338	IF	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@@H](c1ccccc1F)N(C)C2=O	ZINC000004799340	IF	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@H](c1ccccc1F)N(C)C2=O	ZINC000004799342	IF	Annotated	Anodyne	 
CCN(CC)CCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1	ZINC000004875458	IF	Annotated	Anodyne	
COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4ccc(F)cc4)C3)c2n1	ZINC000045189626	IF	Annotated	Anodyne	
COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@H](CNCc4ccc(F)cc4)C3)c2n1	ZINC000045189627	IF	Annotated	Anodyne	 
O=C(NC[C@@H]1CN(Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2	ZINC000045194406	IF	Annotated	Anodyne	
O=C(NC[C@H]1CN(Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2	ZINC000045194410	IF	Annotated	Anodyne	
CCOC(=O)c1cc(Cl)cc(Cl)c1OCCCON1C(=N)NC(=N)NC1(C)C	ZINC000045229408	IF	Annotated	Anodyne	
Cc1c2c(nn1CC(=O)N/N=C/c1ccccc1Cl)-c1ccccc1S(=O)(=O)N2C	ZINC000045244866	IF	Annotated	Reactive	
Cc1nonc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(NC(=O)C(F)(F)F)cc1	ZINC000045245246	IF	Annotated	Anodyne	
Cc1nonc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(NC(=O)C(F)(F)F)cc1	ZINC000045245247	IF	Annotated	Anodyne	
O=C(C(=O)N1CCN(C(=O)c2occc2Br)CC1)c1c[nH]c2cccc(F)c12	ZINC000045245252	IF	Annotated	Anodyne	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(OC(F)(F)F)cc3)n1)C2	ZINC000045245472	IF	Annotated	Bother	
COc1ccc([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O	ZINC000045245563	IF	Annotated	Anodyne	
COc1ccc([C@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O	ZINC000045245564	IF	Annotated	Anodyne	
Cc1c2c(nn1CC(=O)N/N=C/c1ccc(Cl)cc1)-c1ccccc1S(=O)(=O)N2C	ZINC000045246046	IF	Annotated	Reactive	
Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc21	ZINC000045253094	IF	Annotated	Anodyne	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(OC(F)(F)F)cc3)c1)C2	ZINC000045253096	IF	Annotated	Bother	
COc1ccc([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1[N+](=O)[O-]	ZINC000045253667	IF	Annotated	Bother	
COc1ccc([C@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1[N+](=O)[O-]	ZINC000045253669	IF	Annotated	Bother	
COc1cc(N[C@H](C)CCCN2C(=O)[C@@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1	ZINC000045254548	IF	Annotated	Anodyne	
COc1cc(N[C@@H](C)CCCN2C(=O)[C@@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1	ZINC000045254550	IF	Annotated	Anodyne	
COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1	ZINC000045256858	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cc1	ZINC000045256902	IF	Annotated	Bother	
CC(C)(C)OC(=O)N1C[C@@H]2c3cn[nH]c3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000045259303	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000045259306	IF	Annotated	Anodyne	
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](C)N)C2(C)C)c2ncccc2c1	ZINC000045260083	IF	Annotated	Anodyne	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](C)N)C2(C)C)c2ncccc2c1	ZINC000045260086	IF	Annotated	Anodyne	
CCOc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1	ZINC000045260171	IF	Annotated	Anodyne	
Brc1ccc2c(c1)-c1nncn1Cc1c(I)ncn1-2	ZINC000045261808	IF	Annotated	Anodyne	
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000045285721	IF	Annotated	Anodyne	
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000045285723	IF	Annotated	Anodyne	
CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1	ZINC000045286181	IF	Annotated	Anodyne	
CC(C)Oc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1	ZINC000045286183	IF	Annotated	Anodyne	
C[C@@H](O)[C@H](NCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12)C(=O)O	ZINC000045286491	IF	Annotated	Anodyne	
Cc1cc(C)cc(Oc2c(Cn3cnnn3)c(C)[nH]c(=O)c2I)c1	ZINC000045289264	IF	Annotated	Anodyne	
CN(C)CCC(=O)NCc1cccc2cc3cccc(CNC(=O)CCN(C)C)c3nc12	ZINC000045299298	IF	Annotated	Bother	
O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN[C@@H](CO)C(=O)O)n1	ZINC000045299726	IF	Annotated	Anodyne	
COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1	ZINC000045319834	IF	Annotated	Anodyne	
CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCOC)c(=O)c3)cc2n1	ZINC000045321210	IF	Annotated	Anodyne	
CNC(=O)[C@H]1Cc2c([nH]c3c(C)cccc23)[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12	ZINC000045323149	IF	Annotated	Anodyne	
CNC(=O)[C@@H]1Cc2c([nH]c3c(C)cccc23)[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12	ZINC000045323152	IF	Annotated	Anodyne	
CNC(=O)[C@H]1Cc2c([nH]c3c(C)cccc23)[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12	ZINC000045323155	IF	Annotated	Anodyne	
CNC(=O)[C@@H]1Cc2c([nH]c3c(C)cccc23)[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12	ZINC000045323158	IF	Annotated	Anodyne	
CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1cccc(O)c1	ZINC000045336824	IF	Annotated	Anodyne	
CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1	ZINC000045336826	IF	Annotated	Anodyne	
COc1ccc2c(c1)SCC(=O)N2C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000045337798	IF	Annotated	Anodyne	
COc1ccc2c(c1)SCC(=O)N2C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000045337800	IF	Annotated	Anodyne	
C=CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)nc21	ZINC000045338217	IF	Annotated	Mild	
CC(C)N(C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1)C(C)C	ZINC000045338524	IF	Annotated	Anodyne	
C[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1	ZINC000045338927	IF	Annotated	Mild	
C[C@H]1CC[C@@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1	ZINC000045339225	IF	Annotated	Anodyne	
C[C@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1	ZINC000045339227	IF	Annotated	Anodyne	
C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(C(=O)N2[C@H](C)CC[C@H]2C)cc1	ZINC000045339229	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1	ZINC000045352798	IF	Annotated	Clean	
Cn1c(Cc2c(F)cccc2F)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1	ZINC000045354274	IF	Annotated	Anodyne	
COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)c2[nH]c3ccc(O)cc3c2c1C	ZINC000045355735	IF	Annotated	Mild	
CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1	ZINC000045357434	IF	Annotated	Anodyne	
CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1	ZINC000045357437	IF	Annotated	Anodyne	
CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(C)=O)c1	ZINC000045358688	IF	Annotated	Anodyne	
COc1c(N2CC[C@@H](C3(N)CCC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12	ZINC000045358785	IF	Annotated	Anodyne	
Nc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2ccsc2n1	ZINC000045364694	IF	Annotated	Anodyne	
CN1C=C(C(=O)/N=C(\N)NCc2cccc(I)c2)Cc2ccccc21	ZINC000045374372	IF	Annotated	Mild	
CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)nc21	ZINC000045374784	IF	Annotated	Anodyne	
CCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O	ZINC000045375322	IF	Annotated	Anodyne	
CNC1([C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3OC)C2)CC1	ZINC000045385651	IF	Annotated	Anodyne	
CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1	ZINC000045388727	IF	Annotated	Anodyne	
CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1	ZINC000045388731	IF	Annotated	Anodyne	
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1	ZINC000045392605	IF	Annotated	Mild	
C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2CC(=O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@@H]2O[C@@H]2C(=O)O1	ZINC000045495304	IF	Annotated	Mild	
CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O	ZINC000045495382	IF	Annotated	Mild	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccs3)CC2)c(F)c1	ZINC000045497655	IF	Annotated	Anodyne	
CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-n5cccc5)cc43)cc2)CC1	ZINC000045498185	IF	Annotated	Anodyne	
CN(C)CCNc1ccc2c(c1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ncc21)OCO4	ZINC000045498525	IF	Annotated	Bother	
COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C(=O)[C@H]12)OC(C)(C)C=C4	ZINC000045498687	IF	Annotated	Mild	
CC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O[P@]1(=O)c1ccccc1	ZINC000470499051	IF	Annotated	Anodyne	 
CC(=O)OCC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@H]1C(C)C	ZINC000473081265	IF	Annotated	Mild	 
CC(=O)OCC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@@H]1C(C)C	ZINC000473081266	IF	Annotated	Mild	 
C=CC(=O)Nc1ccc(CN=c2[nH]c(Nc3cnn(CCOC)c3)ncc2Cl)cc1	ZINC000473086036	IF	Annotated	Anodyne	 
O=C(CBr)NCC1=Cc2cc(Br)ccc2O[C@@]1(O)C(F)(F)F	ZINC000473089021	IF	Annotated	Reactive	 
O=C(CBr)NCC1=Cc2cc(Br)ccc2O[C@]1(O)C(F)(F)F	ZINC000473089023	IF	Annotated	Reactive	 
N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)[C@@H](CO)N(C4CCCC4)C(=O)[C@H]2C3)c1	ZINC000473089206	IF	Annotated	Mild	 
N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)[C@H](CO)N(C4CCCC4)C(=O)[C@H]2C3)c1	ZINC000473089221	IF	Annotated	Mild	 
COc1cc(Cn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc(OC)c1	ZINC000473090721	IF	Annotated	Clean	 
COc1ccc(CN(C(=O)n2cnc(S(=O)(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)n2)C2CC2)cc1	ZINC000473090826	IF	Annotated	Anodyne	 
CC(=O)N(C)Cc1cc(N=c2ccnc(N(C)Cc3ccc4nc[nH]c4c3Cl)[nH]2)n[nH]1	ZINC000473091534	IF	Annotated	Anodyne	 
COc1ccc(Cn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c(OC)c1	ZINC000473098269	IF	Annotated	Clean	 
CS(=O)(=O)c1cnc(O[C@@H]2CC[C@@H](OC3CCN(CC(F)(F)F)CC3)CC2)cn1	ZINC000473105309	IF	Annotated	Anodyne	 
CCC(=O)Nc1ccccc1Oc1nc(N=c2cc(C)[nH][nH]2)cc(N2CCN(C)CC2)n1	ZINC000473109121	IF	Annotated	Anodyne	 
COc1cc(Cn2c(C)c(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc(OC)c1OC	ZINC000473109220	IF	Annotated	Clean	 
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CC(C)(C)O)c3)ncc2Cl)c1	ZINC000473109860	IF	Annotated	Anodyne	 
N[C@H]1C[C@H](C[C@H](NC(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)C(=O)O)C1	ZINC000473114393	IF	Annotated	Anodyne	 
N[C@H]1C[C@H](C[C@@H](NC(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)C(=O)O)C1	ZINC000473114394	IF	Annotated	Anodyne	 
N[C@H]1C[C@H](C[C@H](NC(=O)N[C@H](CC2CCCCC2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)C(=O)O)C1	ZINC000473114395	IF	Annotated	Anodyne	 
N[C@H]1C[C@H](C[C@@H](NC(=O)N[C@H](CC2CCCCC2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)C(=O)O)C1	ZINC000473114396	IF	Annotated	Anodyne	 
Cn1c(-c2cc(C(=O)c3ccc(Br)cc3)n3ccccc23)nc(O)nc1=O	ZINC000473115617	IF	Annotated	Anodyne	 
COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1	ZINC000473115809	IF	Annotated	Anodyne	 
O=C(CNc1ccc(Cl)cc1)N[C@@]1(CO)CSC2=C1C(=O)c1ccccc1C2=O	ZINC000473115928	IF	Annotated	Mild	 
O=C(CNc1ccc(Cl)cc1)N[C@]1(CO)CSC2=C1C(=O)c1ccccc1C2=O	ZINC000473115929	IF	Annotated	Mild	 
Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1	ZINC000473123252	IF	Annotated	Anodyne	 
COC[C@H](C)Oc1cc(C#Cc2cccc(OCC#N)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1	ZINC000473124813	IF	Annotated	Mild	 
COC[C@H](C)Oc1cc(C#Cc2ccc3c(c2)OCO3)cc(C(=O)N=c2ccn(C)[nH]2)c1	ZINC000473127353	IF	Annotated	Mild	 
COC[C@H](C)Oc1cc(C#Cc2cccc(N(C)C)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1	ZINC000473128111	IF	Annotated	Mild	 
CN1CCN(c2cncc(-c3cnc4c5n[nH]cc5c(=O)n(CC(F)(F)F)c4c3)c2)CC1	ZINC000473128571	IF	Annotated	Clean	 
CN1CCN(c2ccc(-c3cnc4c5n[nH]cc5c(=O)n(CC(F)(F)F)c4c3)cn2)CC1	ZINC000473129025	IF	Annotated	Clean	 
CS(=O)(=O)Nc1ccccc1-c1cnc2c3n[nH]cc3c(=O)n(CC(F)(F)F)c2c1	ZINC000473129684	IF	Annotated	Clean	 
C[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3	ZINC000473130124	IF	Annotated	Mild	 
COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12	ZINC000473133091	IF	Annotated	Mild	 
Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)c(F)c2)cn1	ZINC000473133679	IF	Annotated	Anodyne	 
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)OCCOC)nc21	ZINC000473133998	IF	Annotated	Anodyne	 
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O	ZINC000473134072	IF	Annotated	Mild	 
CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C#N)cc3)=NC2=N1	ZINC000473134088	IF	Annotated	Mild	 
CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C#N)cc3)=NC2=N1	ZINC000473134090	IF	Annotated	Mild	 
Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2F)cn1	ZINC000473134341	IF	Annotated	Anodyne	 
C[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)nc1)C(F)(F)F	ZINC000473134449	IF	Annotated	Anodyne	 
C[C@@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)nc1)C(F)(F)F	ZINC000473134450	IF	Annotated	Anodyne	 
O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)NCC1CCNCC1	ZINC000473135144	IF	Annotated	Anodyne	 
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C#N)cn2)CC3)ccc2c1COC2=O	ZINC000473135539	IF	Annotated	Mild	 
Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)c(F)c2)cn1	ZINC000473135691	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1	ZINC000473135990	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1	ZINC000473135991	IF	Annotated	Anodyne	 
COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CCF)cn4)sc3C2)c1	ZINC000473136144	IF	Annotated	Anodyne	 
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(C#N)cn2)CC3)ccc2c1COC2=O	ZINC000473136424	IF	Annotated	Mild	 
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)nn2)CC3)ccc2c1COC2=O	ZINC000473136462	IF	Annotated	Mild	 
N=C(O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc21	ZINC000473145519	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccccc12	ZINC000473147612	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccccc12	ZINC000473147621	IF	Annotated	Anodyne	 
Oc1ccc(C2=Cc3cc(CN4CCOCC4)c(O)cc3OC2)cc1CN1CCOCC1	ZINC000473150249	IF	Annotated	Clean	 
CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4C(C(=O)OC)(C(=O)OC)CCC[C@]34C=O)[C@@H](C)C1=CC(=O)O2	ZINC000473153041	IF	Annotated	Mild	 
CCO[C@@]12C[C@H]3[C@@H](CC[C@@H]4C(C(=O)OC)(C(=O)OC)CCC[C@]34C=O)[C@@H](C)C1=CC(=O)O2	ZINC000473153042	IF	Annotated	Mild	 
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nn23)c(C(F)F)n1	ZINC000473154557	IF	Annotated	Anodyne	 
N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1	ZINC000473154604	IF	Annotated	Mild	 
N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1cccc(Cl)c1	ZINC000473155062	IF	Annotated	Mild	 
COc1cc(CC(c2nn[nH]n2)c2nn[nH]n2)cc(Cl)c1OCc1ccc(C)cc1	ZINC000473156196	IF	Annotated	Anodyne	 
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1	ZINC000473156205	IF	Annotated	Anodyne	 
N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1Cl	ZINC000473159853	IF	Annotated	Mild	 
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cnc4ccccc4n2)C3)c(-n2nccn2)n1	ZINC000473170597	IF	Annotated	Anodyne	 
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cnc4ccccc4n2)C3)c(-n2ccnn2)n1	ZINC000473170779	IF	Annotated	Anodyne	 
CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NCCF	ZINC000473170915	IF	Annotated	Anodyne	 
NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)C#CCCCn1cncn1	ZINC000473179104	IF	Annotated	Mild	 
Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c1-n1nccn1	ZINC000473179365	IF	Annotated	Anodyne	 
C[C@H]1C[C@@]2(Cc3ccc(Cl)cc3[C@@]23NC(=N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000473197603	IF	Annotated	Anodyne	 
C[C@H]1C[C@]2(Cc3ccc(Cl)cc3[C@@]23NC(=N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000473197611	IF	Annotated	Anodyne	 
C[C@H]1C[C@@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC2CC(F)(F)C2)C1=O	ZINC000473197879	IF	Annotated	Mild	 
C[C@H]1C[C@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC2CC(F)(F)C2)C1=O	ZINC000473197880	IF	Annotated	Mild	 
C[C@H]1C[C@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@]21NC(=N)N(CC2CC(F)(F)C2)C1=O	ZINC000473197881	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@H]1C	ZINC000473197995	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@H]1C	ZINC000473197996	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@H]1C	ZINC000473197997	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C	ZINC000473198056	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C	ZINC000473198059	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C	ZINC000473198063	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C	ZINC000473198066	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C	ZINC000473198069	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C	ZINC000473198072	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCC2COC2)C3=O)C[C@H]1C	ZINC000473198126	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CCC2COC2)C3=O)C[C@H]1C	ZINC000473198130	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCC2COC2)C3=O)C[C@H]1C	ZINC000473198133	IF	Annotated	Mild	 
Cc1cc(CN2C(=N)N[C@]3(C2=O)c2cc(C#N)ccc2C[C@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1	ZINC000473198557	IF	Annotated	Mild	 
Cc1cc(CN2C(=N)N[C@]3(C2=O)c2cc(C#N)ccc2C[C@@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1	ZINC000473198558	IF	Annotated	Mild	 
Cc1cc(CN2C(=N)N[C@@]3(C2=O)c2cc(C#N)ccc2C[C@@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1	ZINC000473198559	IF	Annotated	Mild	 
C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000473199082	IF	Annotated	Mild	 
C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000473199083	IF	Annotated	Mild	 
C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O	ZINC000473199084	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@H]1C	ZINC000473214402	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@H]1C	ZINC000473214407	IF	Annotated	Mild	 
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@H]1C	ZINC000473214410	IF	Annotated	Mild	 
C/C(=N/n1cc(O)nc1O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1	ZINC000473228802	IF	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(F)(F)F)n2CCO3)no1	ZINC000473229046	IF	Annotated	Mild	 
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@H]5[C@@H]6CNC[C@@H]65)cc4c3)n2)c1	ZINC000473236533	IF	Annotated	Anodyne	 
N=c1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CC[C@@H](O)CC3)cc2F)c[nH]1	ZINC000473238150	IF	Annotated	Anodyne	 
C[C@@H](NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2	ZINC000473244349	IF	Annotated	Anodyne	 
C[C@H](NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2	ZINC000473244350	IF	Annotated	Anodyne	 
C[C@@H](CNc1ccc(NC[C@H](C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C	ZINC000473245282	IF	Annotated	Clean	 
C[C@@H](CNc1ccc(NC[C@@H](C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C	ZINC000473245286	IF	Annotated	Clean	 
C[C@H](CNc1ccc(NC[C@@H](C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C	ZINC000473245288	IF	Annotated	Clean	 
CC(C)NCCNc1ccc(NCCNC(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000473245314	IF	Annotated	Clean	 
CCOC(=O)Cn1cc(COCc2c(-c3ccc(OC)cc3)nc3sc(C)nn23)nn1	ZINC000473248417	IF	Annotated	Anodyne	 
CCOC(=O)Cn1cc(COCc2c(-c3ccc(C)cc3)nc3sc(C)nn23)nn1	ZINC000473249049	IF	Annotated	Anodyne	 
CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@@H](CSCCO)[C@H]2[C@@H]1OC(C)=O	ZINC000473249069	IF	Annotated	Anodyne	 
CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@H](CSCCO)[C@H]2[C@@H]1OC(C)=O	ZINC000473249070	IF	Annotated	Anodyne	 
C[C@@H](O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1	ZINC000474602148	IF	Annotated	Anodyne	 
C[C@H](O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1	ZINC000474602149	IF	Annotated	Anodyne	 
COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2	ZINC000474604810	IF	Annotated	Anodyne	 
CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2	ZINC000474609005	IF	Annotated	Anodyne	 
O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2	ZINC000474609334	IF	Annotated	Anodyne	 
COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2	ZINC000474609611	IF	Annotated	Anodyne	 
COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2	ZINC000474609779	IF	Annotated	Anodyne	 
Cn1c(C(=O)N2CCOCC2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21	ZINC000474609899	IF	Annotated	Mild	 
COC(=O)[C@@H]1C[C@@]23C(=O)[C@@H]4C[C@H]5N(C[C@H]4C)C[C@@H](CCC4=C2[C@@H]1CC4)[C@]53COC(C)=O	ZINC000048999363	IF	Annotated	Anodyne	
N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1	ZINC000049032227	IF	Annotated	Mild	
O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccco3)n[nH]c2c1=O)c1cccnc1	ZINC000049033036	IF	Annotated	Bother	
CC(C)Cc1n[nH]c2c(=O)n(NC(=O)c3ccncc3)c(-c3cccc([N+](=O)[O-])c3)nc12	ZINC000049033319	IF	Annotated	Bother	
CN(CCCCOc1ccccc1N)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049033450	IF	Annotated	Anodyne	
O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1	ZINC000049034692	IF	Annotated	Anodyne	
CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1cccc(Br)c1	ZINC000049035531	IF	Annotated	Anodyne	
COC[C@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1	ZINC000049035850	IF	Annotated	Anodyne	
O=C(O)C1=C(NC(=O)C(F)(F)C(F)(F)c2nc(-c3ccc(O)cn3)no2)CCCC1	ZINC000049036519	IF	Annotated	Anodyne	
Cc1cc([C@H](OC[C@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1	ZINC000049048969	IF	Annotated	Anodyne	
Cc1cc([C@@H](OC[C@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1	ZINC000049048973	IF	Annotated	Anodyne	
Cc1cc([C@H](OC[C@@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1	ZINC000049048977	IF	Annotated	Anodyne	
Cc1cc([C@@H](OC[C@@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1	ZINC000049048981	IF	Annotated	Anodyne	
O=C1CCc2ccc(OC3CCN(C[C@@H]4COc5c(ccc6c5CC(=O)N6)O4)CC3)cc2N1	ZINC000049052025	IF	Annotated	Anodyne	
CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O	ZINC000049054460	IF	Annotated	Anodyne	
C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]3C2)[C@H]1O	ZINC000049055530	IF	Annotated	Mild	in-vitro
CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccn3)nc2C(F)(F)F)cc1	ZINC000049067245	IF	Annotated	Anodyne	
O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@@H]1COC(c2ccccc2)=N1	ZINC000049068343	IF	Annotated	Anodyne	
O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@H]1COC(c2ccccc2)=N1	ZINC000049068346	IF	Annotated	Anodyne	
CCOCCn1nc(C)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21	ZINC000049069020	IF	Annotated	Anodyne	
CC1CCN(C(=O)c2c(F)cccc2OCC(=O)N[C@H](CO)Cc2ccccc2)CC1	ZINC000049070483	IF	Annotated	Anodyne	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccs1	ZINC000049070703	IF	Annotated	Reactive	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccs1	ZINC000049070704	IF	Annotated	Reactive	
NCCCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1	ZINC000049070813	IF	Annotated	Anodyne	
COC(=O)NNC(=O)/C(=C/c1cc(OC)c(OC)cc1OC)c1ccc(OC)c(OC)c1	ZINC000049071397	IF	Annotated	Reactive	
CCCNS(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc12	ZINC000049071554	IF	Annotated	Bother	
CN(CCCn1c(=O)[nH]c2ccc(I)cc2c1=O)Cc1ccccc1	ZINC000049073078	IF	Annotated	Anodyne	
O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1C1CC1	ZINC000049088950	IF	Annotated	Anodyne	
COc1cccc(-c2nc3c(-c4ccco4)n[nH]c3c(=O)n2NC(=O)c2cccnc2)c1	ZINC000049089097	IF	Annotated	Anodyne	
O=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23	ZINC000049089796	IF	Annotated	Anodyne	
COC(=O)c1nc(SCc2cccc(C(F)(F)F)c2)n(COCCOC(C)=O)n1	ZINC000049109503	IF	Annotated	Anodyne	
CCC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000049109925	IF	Annotated	Anodyne	
O=C(NN1C(=O)/C(=C\[C@@H]2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000049111332	IF	Annotated	Clean	
CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2	ZINC000049112691	IF	Annotated	Anodyne	
CN(CCCCOc1cccc(N)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049112867	IF	Annotated	Anodyne	
CN(CCCCOc1cccc(N)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049112868	IF	Annotated	Anodyne	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(C(C)=O)ccc4[nH]3)C[C@H]3C[C@]123	ZINC000049113339	IF	Annotated	Mild	
COC(=O)c1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)OC)cc35)cc2c1	ZINC000049113492	IF	Annotated	Mild	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2[C@@H](O)[C@@H]1CC3	ZINC000049113975	IF	Annotated	Mild	
C=CCN(CC=C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1	ZINC000049116383	IF	Annotated	Mild	
COC[C@H](C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1	ZINC000049116489	IF	Annotated	Anodyne	
CC[C@@H](COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1	ZINC000049125831	IF	Annotated	Anodyne	
CC[C@H](COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1	ZINC000049125835	IF	Annotated	Anodyne	
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1	ZINC000049694026	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1	ZINC000049694027	IF	Annotated	Anodyne	 
O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCN(CCO)CC1	ZINC000049694431	IF	Annotated	Reactive	
O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCS(=O)(=O)CC1	ZINC000049723120	IF	Annotated	Reactive	
COc1ccc2oc(=O)c(C(=O)NCc3cn(CCC[P@](=O)(F)OC)nn3)cc2c1	ZINC000049762167	IF	Annotated	Reactive	
COc1ccc2oc(=O)c(C(=O)NCc3cn(CCC[P@@](=O)(F)OC)nn3)cc2c1	ZINC000049762170	IF	Annotated	Reactive	
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(OS(=O)(=O)C(F)(F)F)ccc41)[C@@H]32	ZINC000049763020	IF	Annotated	Unstable	
Cc1c(N2CCC3=C(C2)[C@H](O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000049777145	IF	Annotated	Anodyne	
Cc1c(N2CCC3=C(C2)[C@@H](O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000049777146	IF	Annotated	Anodyne	
CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1	ZINC000049783958	IF	Annotated	Anodyne	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)C[C@@H](O)[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O	ZINC000049784040	IF	Annotated	Mild	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(NC(C)=O)ccc4[nH]3)C[C@H]3C[C@]123	ZINC000049785709	IF	Annotated	Mild	
COc1ccc(-c2ccc(N3C(=O)C(SCCO)=C(SCCO)C3=O)cc2)cc1	ZINC000049802930	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(F)cc3)C[C@H]1[C@H](S(=O)(=O)O)N2	ZINC000049803419	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCN(C)C)cc3)C[C@H]1C=N2	ZINC000049803873	IF	Annotated	Anodyne	
O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000049808007	IF	Annotated	Bother	
COc1cccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N[C@@H](S(=O)(=O)O)[C@@H]3C2)c1	ZINC000049808656	IF	Annotated	Anodyne	
CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O[C@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O	ZINC000049864899	IF	Annotated	Anodyne	
CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O[C@@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O	ZINC000049864900	IF	Annotated	Anodyne	
CC(C)(C(=O)N[C@@H]1CCO[P@](=O)(N(CCCl)CCCl)N1)c1ccccc1N	ZINC000049877460	IF	Annotated	Reactive	
CC(C)(C(=O)N[C@H]1CCO[P@](=O)(N(CCCl)CCCl)N1)c1ccccc1N	ZINC000049877462	IF	Annotated	Reactive	
CC(C)(C(=O)N[C@@H]1CCO[P@@](=O)(N(CCCl)CCCl)N1)c1ccccc1N	ZINC000049877464	IF	Annotated	Reactive	
CC(C)(C(=O)N[C@H]1CCO[P@@](=O)(N(CCCl)CCCl)N1)c1ccccc1N	ZINC000049877467	IF	Annotated	Reactive	
COC(=O)C[C@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O	ZINC000000589751	IF	Annotated	Anodyne	
Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1	ZINC000000595002	IF	Annotated	Anodyne	in-vivo
COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O	ZINC000000602890	IF	Annotated	Anodyne	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1)C2=O	ZINC000000607553	IF	Annotated	Anodyne	
CCOC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12	ZINC000000631876	IF	Annotated	Anodyne	 
CC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@@H]21	ZINC000000633444	IF	Annotated	Anodyne	 
CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]21	ZINC000000633450	IF	Annotated	Anodyne	
Cc1ccc(-n2ncc(C(=O)N3CCC(C(N)=O)CC3)c2NC(=O)c2ccco2)cc1C	ZINC000000644277	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1	ZINC000000752903	IF	Annotated	Anodyne	 
CCOC(=O)[C@@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1	ZINC000000752904	IF	Annotated	Anodyne	 
Cc1cc(N)nn1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc2c(c1)OCO2	ZINC000000755483	IF	Annotated	Anodyne	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758522	IF	Annotated	Anodyne	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758523	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758524	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758525	IF	Annotated	Anodyne	
CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758526	IF	Annotated	Anodyne	
CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758527	IF	Annotated	Anodyne	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	ZINC000000758529	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NC)CC(C)(C)O2	ZINC000000760364	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=S)NC)CC(C)(C)O2	ZINC000000760365	IF	Annotated	Anodyne	 
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760374	IF	Annotated	Anodyne	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760375	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760376	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760377	IF	Annotated	Anodyne	
CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760382	IF	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760383	IF	Annotated	Anodyne	
CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760384	IF	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	ZINC000000760385	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	ZINC000000760569	IF	Annotated	Anodyne	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21	ZINC000000763237	IF	Annotated	Anodyne	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21	ZINC000000763238	IF	Annotated	Anodyne	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21	ZINC000000765332	IF	Annotated	Anodyne	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21	ZINC000000765333	IF	Annotated	Anodyne	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21	ZINC000000765334	IF	Annotated	Anodyne	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21	ZINC000000765335	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC	ZINC000000767108	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC	ZINC000000767109	IF	Annotated	Anodyne	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	ZINC000000767143	IF	Annotated	Bother	
COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC	ZINC000000767144	IF	Annotated	Bother	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	ZINC000000767276	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	ZINC000000767278	IF	Annotated	Anodyne	
CC(C)(CO)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000000767332	IF	Annotated	Bother	
CC(C)(CO)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000000767334	IF	Annotated	Bother	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1	ZINC000000768262	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1F)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768384	IF	Annotated	Anodyne	
O=C(NCc1ccccc1F)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768385	IF	Annotated	Anodyne	
O=C(NCc1ccccc1F)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768386	IF	Annotated	Anodyne	
O=C(NCc1ccccc1F)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768387	IF	Annotated	Anodyne	
COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768399	IF	Annotated	Anodyne	
COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768400	IF	Annotated	Anodyne	
COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000768402	IF	Annotated	Anodyne	
COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO	ZINC000000769953	IF	Annotated	Anodyne	
COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO	ZINC000000769955	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)c(OC)c1OC	ZINC000000770086	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)c(OC)c1OC	ZINC000000770088	IF	Annotated	Anodyne	
CN(C)C(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000000770148	IF	Annotated	Bother	
CN(C)C(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000000770150	IF	Annotated	Bother	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000000770174	IF	Annotated	Bother	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000000770176	IF	Annotated	Bother	
CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCN1CCOCC1	ZINC000000770447	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCN1CCOCC1	ZINC000000770449	IF	Annotated	Anodyne	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N(C)C	ZINC000000771642	IF	Annotated	Bother	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N(C)C	ZINC000000771644	IF	Annotated	Bother	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1	ZINC000000772848	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	ZINC000000773036	IF	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1	ZINC000000773062	IF	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1	ZINC000000773064	IF	Annotated	Anodyne	
O=C(NC[C@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000773877	IF	Annotated	Bother	
O=C(NC[C@@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000773878	IF	Annotated	Bother	
O=C(NC[C@H](O)CO)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000775465	IF	Annotated	Bother	
O=C(NC[C@@H](O)CO)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000775466	IF	Annotated	Bother	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	ZINC000000784995	IF	Annotated	Anodyne	
C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1	ZINC000000786222	IF	Annotated	Anodyne	 
O=C(NCCc1ccccc1F)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000790007	IF	Annotated	Anodyne	
O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000790008	IF	Annotated	Anodyne	
O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000790011	IF	Annotated	Anodyne	
O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000000790013	IF	Annotated	Anodyne	
Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000000791279	IF	Annotated	Anodyne	
Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000000791281	IF	Annotated	Anodyne	
Nc1ccccc1CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000000791283	IF	Annotated	Anodyne	
Nc1ccccc1CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000000791285	IF	Annotated	Anodyne	
Nc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	ZINC000000791348	IF	Annotated	Clean	
Nc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	ZINC000000791349	IF	Annotated	Clean	
Nc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	ZINC000000791353	IF	Annotated	Clean	
Nc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	ZINC000000791355	IF	Annotated	Clean	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000000792287	IF	Annotated	Anodyne	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1	ZINC000000971911	IF	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2	ZINC000005070204	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2	ZINC000005070213	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2	ZINC000005070217	IF	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	ZINC000005070333	IF	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	ZINC000005070336	IF	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	ZINC000005070342	IF	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	ZINC000005070345	IF	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c(NCCSCCO)ccc(NCCSCCO)c21	ZINC000005385615	IF	Annotated	Clean	 
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	ZINC000523042095	IF	Annotated	Mild	
C=C[C@]1(C)[C@H](OC(C)=O)[C@H]2OC(=O)[C@H](C)[C@H]2[C@@H](OC(=O)C(C)C)[C@H]1C(=C)COC(C)=O	ZINC000523042311	IF	Annotated	Mild	biogenic
COc1ccc([C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23CN(C)CCC3=O)cc1	ZINC000052565981	IF	Annotated	Anodyne	
COc1cc(OC)cc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](OC)c2ccccc2)C3)c1	ZINC000053296011	IF	Annotated	Anodyne	
CCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1	ZINC000053298349	IF	Annotated	Mild	
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc12	ZINC000053312902	IF	Annotated	Anodyne	
O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)c1nc2c(=O)nc(S)[nH]c2[nH]1)c1ccccc1	ZINC000005545741	IF	Annotated	Bother	
N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(NC(N)=S)C2=O)cc1	ZINC000005582268	IF	Annotated	Mild	
COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@H](C(N)=O)[C@@H]2CC(=O)c1ccc(N)cc1	ZINC000005582341	IF	Annotated	Anodyne	
COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@H](C(N)=O)[C@H]2CC(=O)c1ccc(N)cc1	ZINC000005582343	IF	Annotated	Anodyne	
COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@@H](C(N)=O)[C@H]2CC(=O)c1ccc(N)cc1	ZINC000005582344	IF	Annotated	Anodyne	 
Cn1c2c(c3ccccc31)CCN1C(=O)[C@@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	ZINC000005582910	IF	Annotated	Anodyne	
CCCC[C@@H](Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nnc(N)[nH]1)C(=O)OC	ZINC000005729355	IF	Annotated	Anodyne	
CCNC(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)(CC)c3ccc(Cl)cc3)[C@@H]12	ZINC000005767214	IF	Annotated	Bother	
CCNC(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(CC)c3ccc(Cl)cc3)[C@@H]12	ZINC000005767216	IF	Annotated	Bother	
CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3	ZINC000005809256	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3	ZINC000005809258	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3	ZINC000005809260	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3	ZINC000005809262	IF	Annotated	Anodyne	
O=C(c1ccccc1)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F	ZINC000005834363	IF	Annotated	Anodyne	
CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1	ZINC000005834821	IF	Annotated	Mild	
CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1	ZINC000005834830	IF	Annotated	Mild	
COc1ccc2c(c1OC)C(=O)N/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2	ZINC000005851338	IF	Annotated	Anodyne	in-man endogenous
C[C@H]1CC[C@H]2[C@H](OC(=O)[C@H]2CN2CCCCC2)[C@]2(C)C(=O)C[C@@H](N3CCCCC3)[C@]12O	ZINC000005882840	IF	Annotated	Anodyne	 
C[C@H]1CC[C@H]2[C@H](OC(=O)[C@H]2CN2CCCCC2)[C@]2(C)C(=O)C[C@H](N3CCCCC3)[C@]12O	ZINC000005882842	IF	Annotated	Anodyne	 
C[n+]1c2ccccc2c(/C=N\NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c2ccccc21	ZINC000005883661	IF	Annotated	Mild	
O=C(O)CSc1nnc(CCCCCCCCc2nnc(SCC(=O)O)o2)o1	ZINC000005923509	IF	Annotated	Anodyne	
COC(=O)N1[C@H]2[C@@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1	ZINC000005941631	IF	Annotated	Anodyne	
CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1)CCO2	ZINC000055042536	IF	Annotated	Anodyne	 
CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1)CCO2	ZINC000055042537	IF	Annotated	Anodyne	 
CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)cc1OC)CCO2	ZINC000055052719	IF	Annotated	Anodyne	 
CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)cc1OC)CCO2	ZINC000055052723	IF	Annotated	Anodyne	 
CC(C)c1cc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)nc(N)n1	ZINC000055074643	IF	Annotated	Anodyne	 
CC(C)c1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)nc(N)n1	ZINC000055074644	IF	Annotated	Anodyne	 
COc1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c(OC)n1	ZINC000055153053	IF	Annotated	Anodyne	 
COc1ccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c(OC)n1	ZINC000055153054	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1	ZINC000055341069	IF	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1	ZINC000055341070	IF	Annotated	Anodyne	 
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5	ZINC000056871387	IF	Annotated	Anodyne	in-vitro
CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCCCC2)cc1	ZINC000058487801	IF	Annotated	Anodyne	
O=C(NNc1nc(N2CCCCC2)nc(N2CCc3ccccc3C2)n1)c1ccncc1	ZINC000058498642	IF	Annotated	Reactive	
O=C(CCl)Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O	ZINC000584904945	IF	Annotated	Reactive	
COc1ncc(F)c(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)n1	ZINC000584905019	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F	ZINC000584905181	IF	Annotated	Anodyne	
O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21	ZINC000584905602	IF	Annotated	Anodyne	
CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O	ZINC000584905756	IF	Annotated	Anodyne	
COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N	ZINC000058504210	IF	Annotated	Anodyne	 
CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1OC)C(=O)N(CC(=O)NO)CC1CCCC1	ZINC000058538277	IF	Annotated	Bother	
CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1	ZINC000058541495	IF	Annotated	Anodyne	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000058549887	IF	Annotated	Anodyne	
CC(C)CN(NC(=O)c1ccc2nccnc2c1)c1nc(C#N)ncc1Br	ZINC000058568672	IF	Annotated	Reactive	
COc1cc(/C=C2\N=C(N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	ZINC000058576253	IF	Annotated	Anodyne	
CCCCCCCCO[C@H]1O[C@@H]2COC(=O)CCCCCCC(=O)O[C@H]2[C@H](O)[C@H]1O	ZINC000058581108	IF	Annotated	Mild	
NS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCCCl)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000058581771	IF	Annotated	Reactive	
COc1cc(/C=C2\NC(=N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	ZINC000058581905	IF	Annotated	Anodyne	
CC(C)C[C@H]1C(=O)N(COC(=O)c2ccccc2O)S(=O)(=O)N1Cc1ccccc1	ZINC000058583806	IF	Annotated	Anodyne	
Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@@H]3CCCO3)CC2)cc1	ZINC000058590564	IF	Annotated	Anodyne	
COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H]3c4ccccc4C[C@@H]([C@H](C#N)N1[C@H]2CO)N3C	ZINC000058591931	IF	Annotated	Mild	
COc1cc(/C=c2\[nH]c3n(c2=O)[C@H](c2ccc(F)cc2)CCCN=3)ccc1-n1cnc(C)c1	ZINC000058592490	IF	Annotated	Anodyne	
CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1	ZINC000058598912	IF	Annotated	Anodyne	 
CC(C)C[C@H]1C(=O)N(COC(=O)Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1	ZINC000058604236	IF	Annotated	Anodyne	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O	ZINC000058638808	IF	Annotated	Mild	in-vitro
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O	ZINC000058661188	IF	Annotated	Mild	
CCCCS(=O)(=O)C[C@@]1(C)OO[C@H]2C[C@@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]2(C)O	ZINC000058668889	IF	Annotated	Reactive	
CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(N)=O)ccc1O2	ZINC000058995230	IF	Annotated	Anodyne	
O=C(O)C[C@H](O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	ZINC000586892040	IF	Annotated	Anodyne	
O=C(O)C[C@@H](O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	ZINC000586892055	IF	Annotated	Anodyne	
CC[C@H](O)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	ZINC000586900378	IF	Annotated	Anodyne	
COc1ccc(C=O)c2cc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)oc12	ZINC000586903813	IF	Annotated	Anodyne	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3CCOC3)nc1-2	ZINC000586911135	IF	Annotated	Anodyne	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CCOC3)nc1-2	ZINC000586911146	IF	Annotated	Anodyne	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4O[C@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	ZINC000586917832	IF	Annotated	Anodyne	
COc1ccc2c(C)c(CCc3nc4cccc(S(N)(=O)=O)c4[nH]3)c(=O)oc2c1C	ZINC000586918919	IF	Annotated	Anodyne	
COc1ccc2c(C)c(CCc3nc4ccc(S(N)(=O)=O)cc4[nH]3)c(=O)oc2c1C	ZINC000586919126	IF	Annotated	Anodyne	
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	ZINC000586919703	IF	Annotated	Bother	
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	ZINC000586919906	IF	Annotated	Bother	
O=C(O)c1cc(Br)cc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000586920099	IF	Annotated	Bother	
COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	ZINC000586920312	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	ZINC000586920640	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)Cc2nc3cc(I)cnc3[nH]2)cc1	ZINC000586920762	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2c1	ZINC000586920988	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12	ZINC000586921182	IF	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(Br)c(Br)cc2[nH]1	ZINC000586921353	IF	Annotated	Anodyne	
O=S(=O)(CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc2c(c1)CCC2	ZINC000586921454	IF	Annotated	Anodyne	
CC(C)Oc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Br	ZINC000586921682	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)NNC(=O)C1	ZINC000586921902	IF	Annotated	Anodyne	
CCCOc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Br	ZINC000586922215	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4nc(Br)c[nH]c-4n3)c2)o1	ZINC000586922592	IF	Annotated	Anodyne	
COC(=O)c1ccc(Oc2ccc3nc(CS(=O)(=O)Cc4ccnn4C)[nH]c3c2)cc1	ZINC000586922744	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(C(=O)OC)c4[nH]3)c2)o1	ZINC000586922800	IF	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2c(Br)ccc(Br)c2[nH]1	ZINC000586922811	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)o1	ZINC000586923171	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2)o1	ZINC000586923231	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)o1	ZINC000586923386	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(S)nc(S)nc4[nH]3)c2)o1	ZINC000586923443	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)OC)cc4[nH]3)c2)o1	ZINC000586923719	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2)o1	ZINC000586923794	IF	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2)o1	ZINC000586923795	IF	Annotated	Anodyne	
COc1cc(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586924286	IF	Annotated	Unstable	
COc1cc(Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586924321	IF	Annotated	Unstable	
COc1cc(Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586924358	IF	Annotated	Unstable	
COc1cc(Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586924373	IF	Annotated	Unstable	
CC1=C(c2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)NNC(=O)C1	ZINC000586924777	IF	Annotated	Anodyne	
COc1cc(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc(S(=O)(=O)Cl)c1OC	ZINC000586925469	IF	Annotated	Unstable	
COc1cc(Cc2nc3nc(Br)c[nH]c-3n2)cc(S(=O)(=O)Cl)c1OC	ZINC000586925481	IF	Annotated	Unstable	
COc1cc(Cc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc(S(=O)(=O)Cl)c1OC	ZINC000586925820	IF	Annotated	Unstable	
COC(=O)c1cc2[nH]c(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)nc2cc1OC	ZINC000586925896	IF	Annotated	Bother	
CS(=O)(=O)c1cc(-c2nc3nc(Br)c[nH]c-3n2)cc([N+](=O)[O-])c1Cl	ZINC000586926310	IF	Annotated	Bother	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	ZINC000586926339	IF	Annotated	Anodyne	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3c(O)nc(O)nc3[nH]2)c1	ZINC000586926360	IF	Annotated	Unstable	
CCc1ccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1S(=O)(=O)Cl	ZINC000586927661	IF	Annotated	Unstable	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586927856	IF	Annotated	Unstable	
COC(=O)c1ccc2nc(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)[nH]c2c1OC	ZINC000586927881	IF	Annotated	Bother	
CN(Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000586928477	IF	Annotated	Bother	
CC1=C(c2ccc3nc(CN(C)S(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)NNC(=O)C1	ZINC000586928523	IF	Annotated	Anodyne	
CN(Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)S(=O)(=O)c1cccnc1	ZINC000586928717	IF	Annotated	Clean	
CN(Cc1nc2cc(C#N)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586928994	IF	Annotated	Mild	
CN(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586929030	IF	Annotated	Mild	
CN(Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000586929120	IF	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)c1	ZINC000586929275	IF	Annotated	Anodyne	
CN(Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586929352	IF	Annotated	Mild	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(I)cc2[nH]1	ZINC000586929371	IF	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586929442	IF	Annotated	Bother	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000586929521	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(CCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1	ZINC000586929714	IF	Annotated	Bother	
COC(=O)c1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c(F)c1Nc1ccccc1	ZINC000586929811	IF	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)c1	ZINC000586930025	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(O)ncnc3[nH]2)c1	ZINC000586930132	IF	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586930138	IF	Annotated	Bother	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1	ZINC000586930307	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(CCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1	ZINC000586930363	IF	Annotated	Clean	
NS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1	ZINC000586930482	IF	Annotated	Bother	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586930609	IF	Annotated	Anodyne	
NS(=O)(=O)Cc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1	ZINC000586930637	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cnnc(O)c3[nH]2)c1	ZINC000586930661	IF	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)c1	ZINC000586930796	IF	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000586930899	IF	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000586930932	IF	Annotated	Clean	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(I)c2[nH]1	ZINC000586930984	IF	Annotated	Anodyne	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)cc1	ZINC000586931263	IF	Annotated	Mild	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(N)ncnc3[nH]2)c1	ZINC000586931286	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3c(F)cnc(Br)c3[nH]2)cc1	ZINC000586931424	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(Br)c(O)c3[nH]2)cc1	ZINC000586931647	IF	Annotated	Anodyne	
COC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c2c1	ZINC000586931971	IF	Annotated	Anodyne	
Cc1nc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2cc1Br	ZINC000586932190	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1	ZINC000586932232	IF	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc12	ZINC000586932239	IF	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2cc(I)cnc2[nH]1)C(C)C	ZINC000586933854	IF	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2cc(I)cnc2[nH]1)C(C)C	ZINC000586933859	IF	Annotated	Anodyne	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(F)c2[nH]1	ZINC000586934406	IF	Annotated	Anodyne	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(F)c2[nH]1	ZINC000586934407	IF	Annotated	Anodyne	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000586934635	IF	Annotated	Reactive	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000586934637	IF	Annotated	Reactive	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccccc4[nH]3)cccc12	ZINC000586934662	IF	Annotated	Anodyne	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccccc4[nH]3)cccc12	ZINC000586934667	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1	ZINC000586934746	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1	ZINC000586934751	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@H](C)O)cc1	ZINC000586934752	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@H](C)O)cc1	ZINC000586934754	IF	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(I)cccc3[nH]2)c1	ZINC000586934999	IF	Annotated	Anodyne	
Cc1cccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12	ZINC000586935231	IF	Annotated	Anodyne	
Cc1cccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12	ZINC000586935235	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@@H](C)O)cc1	ZINC000586935517	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@H](C)O)cc1	ZINC000586935524	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@H](C)O)cc1	ZINC000586935527	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@@H](C)O)cc1	ZINC000586935529	IF	Annotated	Anodyne	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586935617	IF	Annotated	Anodyne	
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586935620	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586935638	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@H](C)O)cc1	ZINC000586935644	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@H](C)O)cc1	ZINC000586935645	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586935647	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@@H](C)O)cc1	ZINC000586936148	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@H](C)O)cc1	ZINC000586936150	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@@H](C)O)cc1	ZINC000586936151	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@H](C)O)cc1	ZINC000586936152	IF	Annotated	Anodyne	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586936205	IF	Annotated	Anodyne	
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586936210	IF	Annotated	Anodyne	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2nc(Br)c[nH]c-2n1	ZINC000586936465	IF	Annotated	Anodyne	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2nc(Br)c[nH]c-2n1	ZINC000586936467	IF	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1	ZINC000586936487	IF	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(I)ccc3[nH]2)c1	ZINC000586936499	IF	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1	ZINC000586936653	IF	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)c1	ZINC000586936750	IF	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)c1	ZINC000586936845	IF	Annotated	Anodyne	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(S)nc2[nH]1	ZINC000586936867	IF	Annotated	Anodyne	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(S)nc2[nH]1	ZINC000586936871	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586937286	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@H](C)O)cc1	ZINC000586937295	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@H](C)O)cc1	ZINC000586937297	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586937299	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H](C)O)cc1	ZINC000586937703	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@H](C)O)cc1	ZINC000586937705	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H](C)O)cc1	ZINC000586937707	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@H](C)O)cc1	ZINC000586937709	IF	Annotated	Anodyne	
CC(C)Oc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	ZINC000586937905	IF	Annotated	Anodyne	
CC(C)Oc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	ZINC000586937906	IF	Annotated	Anodyne	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586938074	IF	Annotated	Anodyne	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586938077	IF	Annotated	Anodyne	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(S)nc(S)nc2[nH]1	ZINC000586938092	IF	Annotated	Anodyne	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(S)nc(S)nc2[nH]1	ZINC000586938095	IF	Annotated	Anodyne	
COC(=O)c1cc(Br)c2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c2c1	ZINC000586938434	IF	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)c1	ZINC000586938492	IF	Annotated	Bother	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)c1	ZINC000586938637	IF	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586938693	IF	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@H](C)O)cc1	ZINC000586938697	IF	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586938699	IF	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@H](C)O)cc1	ZINC000586938700	IF	Annotated	Bother	
CCCOc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	ZINC000586938955	IF	Annotated	Anodyne	
CCCOc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	ZINC000586938956	IF	Annotated	Anodyne	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586939493	IF	Annotated	Anodyne	
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586939494	IF	Annotated	Anodyne	
CSc1ccc(S(=O)(=O)NCc2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000586940575	IF	Annotated	Bother	
CSc1ccc(S(=O)(=O)NCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1[N+](=O)[O-]	ZINC000586940576	IF	Annotated	Mild	
COc1cc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2cc1OC	ZINC000586940780	IF	Annotated	Bother	
COc1cc(OC)c2[nH]c(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)nc2c1	ZINC000586940872	IF	Annotated	Bother	
COc1cc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2cc1F	ZINC000586940965	IF	Annotated	Bother	
CSc1ccc(S(=O)(=O)NCc2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000586940967	IF	Annotated	Bother	
Cc1c(Br)ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	ZINC000586940989	IF	Annotated	Anodyne	
CSc1ccc(S(=O)(=O)NCc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000586940993	IF	Annotated	Bother	
O=S(=O)(NCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941003	IF	Annotated	Anodyne	
N#Cc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1C(F)(F)F	ZINC000586941030	IF	Annotated	Mild	
CSc1ccc(S(=O)(=O)NCc2nc3c(F)cnc(Cl)c3[nH]2)cc1[N+](=O)[O-]	ZINC000586941049	IF	Annotated	Bother	
CSc1ccc(S(=O)(=O)NCc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1[N+](=O)[O-]	ZINC000586941145	IF	Annotated	Bother	
O=S(=O)(NCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941257	IF	Annotated	Anodyne	
Cc1cc(Br)cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	ZINC000586941266	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc(F)cc(Br)c2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941319	IF	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	ZINC000586941496	IF	Annotated	Anodyne	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	ZINC000586941499	IF	Annotated	Anodyne	
O=C(O)c1cc(F)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12	ZINC000586941524	IF	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1	ZINC000586941600	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc(Br)cc(F)c2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941620	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(CNS(=O)(=O)/C=C\c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1	ZINC000586941682	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(CNS(=O)(=O)/C=C/c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1	ZINC000586941683	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2ccc(Br)c(F)c2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941780	IF	Annotated	Anodyne	
O=S(=O)(NCCc1nc2cc3nc(O)[nH]c3cc2[nH]1)c1c(Cl)cccc1Cl	ZINC000586941836	IF	Annotated	Anodyne	
COc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1OC	ZINC000586941912	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942117	IF	Annotated	Bother	
O=S(=O)(NCc1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942140	IF	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc12	ZINC000586942157	IF	Annotated	Anodyne	
COC(=O)c1cc(Cl)c2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2c1	ZINC000586942169	IF	Annotated	Anodyne	
CSc1ccc(S(=O)(=O)NCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1[N+](=O)[O-]	ZINC000586942177	IF	Annotated	Bother	
N[C@H](N=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1	ZINC000586942226	IF	Annotated	Anodyne	
N[C@@H](N=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1	ZINC000586942231	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc(Br)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942238	IF	Annotated	Anodyne	
COC(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12	ZINC000586942239	IF	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1F	ZINC000586942257	IF	Annotated	Bother	
COC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1	ZINC000586942334	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2n1	ZINC000586942351	IF	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2cc(Br)c(Br)cc2[nH]1	ZINC000586942432	IF	Annotated	Anodyne	
Cc1nc2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2cc1Br	ZINC000586942436	IF	Annotated	Anodyne	
Cc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br	ZINC000586942456	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2ccc(F)c(Br)c2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942466	IF	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc12	ZINC000586942472	IF	Annotated	Anodyne	
COc1cc(OC)c2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c1	ZINC000586942555	IF	Annotated	Anodyne	
O=C(O)c1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1F	ZINC000586942620	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942626	IF	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2c(Br)ccc(Br)c2[nH]1	ZINC000586942826	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CCNS(=O)(=O)c4c(Cl)cccc4Cl)nc3cc2N1	ZINC000586942841	IF	Annotated	Anodyne	
N#Cc1cc(Br)c2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2c1	ZINC000586942847	IF	Annotated	Mild	
Nc1ccc(-c2ccc3nc(CCNS(=O)(=O)c4ccc(Cl)nc4)[nH]c3c2)cc1N	ZINC000586942856	IF	Annotated	Anodyne	
O=S(=O)(NCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Cl)nc1	ZINC000586942867	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Br)s1	ZINC000586942870	IF	Annotated	Anodyne	
O=S(=O)(NCCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Cl)nc1	ZINC000586942884	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(Br)s1	ZINC000586942989	IF	Annotated	Anodyne	
CN(C)C(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1	ZINC000586942990	IF	Annotated	Anodyne	
O=C1CCc2cc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3cc2N1	ZINC000586943001	IF	Annotated	Anodyne	
O=S(=O)(NCCc1nc2c(S)nc(S)nc2[nH]1)c1c(Cl)cccc1Cl	ZINC000586943128	IF	Annotated	Anodyne	
N#Cc1nc(Cl)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12	ZINC000586943303	IF	Annotated	Mild	
Cc1nccc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc12	ZINC000586943898	IF	Annotated	Anodyne	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cnccc3[nH]2)c1	ZINC000586944117	IF	Annotated	Anodyne	
Cc1cncc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12	ZINC000586944421	IF	Annotated	Anodyne	
O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000586944530	IF	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586944573	IF	Annotated	Bother	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586944591	IF	Annotated	Bother	
Cc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2n1	ZINC000586944753	IF	Annotated	Anodyne	
Cc1cnc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1	ZINC000586944838	IF	Annotated	Anodyne	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(O)c3[nH]2)c1	ZINC000586944878	IF	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586944935	IF	Annotated	Anodyne	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3nccc(Br)c3[nH]2)cc1	ZINC000586945011	IF	Annotated	Anodyne	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3nccc(Br)c3[nH]2)cc1	ZINC000586945012	IF	Annotated	Anodyne	
O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(O)nc(S)nc2[nH]1	ZINC000586945021	IF	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(CNS(C)(=O)=O)oc3C)nc2c1	ZINC000586945145	IF	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000586945160	IF	Annotated	Clean	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000586945222	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000586945224	IF	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(I)c2[nH]1	ZINC000586945270	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(-c4sccc4S(=O)(=O)NCc4ccco4)nc3cc2N1	ZINC000586945632	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000586945670	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000586945673	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000586945674	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000586945675	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000586945740	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000586945742	IF	Annotated	Anodyne	
O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2nc(Br)c[nH]c-2n1	ZINC000586945998	IF	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(I)cc2[nH]1	ZINC000586946039	IF	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2cc1[N+](=O)[O-]	ZINC000586946066	IF	Annotated	Bother	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000586946067	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000586946068	IF	Annotated	Mild	
O=[N+]([O-])c1cc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2cc1[N+](=O)[O-]	ZINC000586946074	IF	Annotated	Bother	
O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586946187	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000586946239	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000586946240	IF	Annotated	Anodyne	
O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(S)nc(S)nc2[nH]1	ZINC000586946381	IF	Annotated	Anodyne	
N=c1[nH]c2nc(-c3sccc3S(=O)(=O)NCc3cccs3)nc-2c(Cl)[nH]1	ZINC000586946424	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(I)cc3[nH]2)cc1	ZINC000586946563	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1	ZINC000586946592	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1	ZINC000586946772	IF	Annotated	Bother	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)cncc3[nH]2)cc1	ZINC000586946823	IF	Annotated	Anodyne	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)cncc3[nH]2)cc1	ZINC000586946825	IF	Annotated	Anodyne	
O=C1CCc2cc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3cc2N1	ZINC000586947026	IF	Annotated	Anodyne	
O=C1CCc2cc3[nH]c(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc3cc2N1	ZINC000586947029	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1	ZINC000586947058	IF	Annotated	Bother	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000586947203	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000586947204	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	ZINC000586947277	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cccc(I)c3[nH]2)cc1	ZINC000586947454	IF	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(NS(C)(=O)=O)ccc3O)nc2c1	ZINC000586948464	IF	Annotated	Clean	
CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c1	ZINC000586948510	IF	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	ZINC000586948903	IF	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	ZINC000586949070	IF	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1	ZINC000586949095	IF	Annotated	Clean	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cnnc(O)c2[nH]1	ZINC000586949116	IF	Annotated	Bother	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(O)ncnc2[nH]1	ZINC000586949169	IF	Annotated	Bother	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(N)ncnc2[nH]1	ZINC000586949427	IF	Annotated	Bother	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(I)c3[nH]2)c1	ZINC000586949627	IF	Annotated	Clean	
CS(=O)(=O)Nc1ccccc1Cc1nc2cc(I)cnc2[nH]1	ZINC000586950013	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1	ZINC000586950168	IF	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc12	ZINC000586950307	IF	Annotated	Anodyne	
COC(=O)c1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cn1	ZINC000586950652	IF	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(I)c2[nH]1	ZINC000586950728	IF	Annotated	Anodyne	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(CCO)cc3[nH]2)c1	ZINC000586950876	IF	Annotated	Anodyne	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Cl)ncnc3[nH]2)c1	ZINC000586950892	IF	Annotated	Anodyne	
O=[N+]([O-])c1cnc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2c1	ZINC000586951111	IF	Annotated	Bother	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cnc(Cl)[nH]c-3n2)c1	ZINC000586951177	IF	Annotated	Anodyne	
O=S(=O)(Cc1nc2c(S)nc(S)nc2[nH]1)Nc1ccc(N2CCCCC2)cc1	ZINC000586951241	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2n1	ZINC000586951280	IF	Annotated	Anodyne	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3nc(Cl)c[nH]c-3n2)c1	ZINC000586951422	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)nc3cc2N1	ZINC000586951561	IF	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586951688	IF	Annotated	Anodyne	
O=[N+]([O-])c1cncc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12	ZINC000586951694	IF	Annotated	Bother	
CCCS(=O)(=O)N1CCC(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1	ZINC000586951976	IF	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1	ZINC000586952011	IF	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3cc(I)cnc3[nH]2)CC1	ZINC000586952036	IF	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CC1	ZINC000586952219	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(F)cnc3[nH]2)cc1	ZINC000586952233	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c1	ZINC000586952488	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(-c4sccc4S(=O)(=O)Nc4cccnc4)nc3cc2N1	ZINC000586952711	IF	Annotated	Anodyne	
CCCS(=O)(=O)N1CCC(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CC1	ZINC000586953182	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccnc(O)c3[nH]2)cc1	ZINC000586953334	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c1	ZINC000586953784	IF	Annotated	Anodyne	
O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2nc(Br)c[nH]c-2n1	ZINC000586953878	IF	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2c1	ZINC000586953980	IF	Annotated	Anodyne	
N#Cc1nc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2nc1C#N	ZINC000586954176	IF	Annotated	Mild	
CCCOc1cc2nc(C3CCN(S(=O)(=O)NC)CC3)[nH]c2cc1Br	ZINC000586954397	IF	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc12	ZINC000586954623	IF	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CC1	ZINC000586954634	IF	Annotated	Anodyne	
CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4nc(C#N)c(C#N)nc4[nH]3)CC2)cc1	ZINC000586954688	IF	Annotated	Mild	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)c2N)C1	ZINC000586954745	IF	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CC1	ZINC000586954762	IF	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC1	ZINC000586954769	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4nc(Br)c[nH]c-4n3)CC2)cc1	ZINC000586954796	IF	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(OC(C)C)c(Br)cc3[nH]2)CC1	ZINC000586954839	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)CCC)CC3)[nH]c2c1	ZINC000586954841	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Br)c(O)c4[nH]3)c2N)C1	ZINC000586954966	IF	Annotated	Anodyne	
C=CCc1cccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12	ZINC000586955024	IF	Annotated	Mild	
CNS(=O)(=O)N1CCC(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CC1	ZINC000586955026	IF	Annotated	Anodyne	
Cc1nc2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2cc1Br	ZINC000586955161	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCC(=O)N5)CC2)cc1	ZINC000586955174	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)CC1	ZINC000586955318	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2N)C1	ZINC000586955636	IF	Annotated	Mild	
COC(=O)c1cc(Cl)c2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2c1	ZINC000586955645	IF	Annotated	Anodyne	
CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C(=O)NN)cc4[nH]3)CC2)cc1	ZINC000586955870	IF	Annotated	Reactive	
O=S(=O)(c1ccc(Cl)c(-c2nc3nc(Br)c[nH]c-3n2)c1)N1CCC1	ZINC000586955904	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2N)C1	ZINC000586955932	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(Cl)c4[nH]3)CC2)CC1	ZINC000586956131	IF	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2n1	ZINC000586956416	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc(C(C)(C)C)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956456	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccnc(Cl)c4[nH]3)c2c1)N1CCOCC1	ZINC000586956489	IF	Annotated	Anodyne	
COc1cc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2cc1C	ZINC000586956492	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc(OC(C)C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956518	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)ncc4[nH]3)c2c1)N1CCOCC1	ZINC000586956565	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956620	IF	Annotated	Anodyne	
O=S(=O)(c1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl)N1CCc2ccccc21	ZINC000586956674	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Cl)ccnc4[nH]3)c2c1)N1CCOCC1	ZINC000586956684	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc4ncccc4c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956783	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc(SC)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956789	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3cnc4ccccc4c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956817	IF	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc-2[nH]1	ZINC000586956835	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3cc(F)c(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586957052	IF	Annotated	Anodyne	
COc1ccc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586957057	IF	Annotated	Mild	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)cnc4[nH]3)c2c1)N1CCOCC1	ZINC000586957207	IF	Annotated	Anodyne	
C=CCc1cccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c12	ZINC000586957271	IF	Annotated	Mild	
COc1ccc(Cc2nc3c(C)cnc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586957321	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(=O)O)cc3[nH]2)cc1	ZINC000586957552	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(C(=O)O)c3[nH]2)cc1	ZINC000586957563	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	ZINC000586957590	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	ZINC000586957591	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(F)cnc(Cl)c3[nH]2)cc1	ZINC000586957614	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(Cl)c3[nH]2)cc1	ZINC000586957620	IF	Annotated	Mild	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccc(F)c4[nH]3)c2c1)N1CCOCC1	ZINC000586957814	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	ZINC000586957894	IF	Annotated	Mild	
COc1cc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1F	ZINC000586957925	IF	Annotated	Mild	
NNC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	ZINC000586958262	IF	Annotated	Reactive	
NNC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	ZINC000586958264	IF	Annotated	Reactive	
NNC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	ZINC000586958265	IF	Annotated	Reactive	
NNC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	ZINC000586958268	IF	Annotated	Reactive	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Cl)ccnc3[nH]2)cc1	ZINC000586958339	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(Cl)nc3[nH]2)cc1	ZINC000586958602	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cncc(Cl)c3[nH]2)cc1	ZINC000586958657	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	ZINC000586958667	IF	Annotated	Mild	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586958761	IF	Annotated	Bother	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586958763	IF	Annotated	Bother	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(I)c2[nH]1	ZINC000586959038	IF	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(I)c2[nH]1	ZINC000586959039	IF	Annotated	Anodyne	
COC(=O)c1cccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c12	ZINC000586959071	IF	Annotated	Mild	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000586959223	IF	Annotated	Clean	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000586959229	IF	Annotated	Clean	
COc1cccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12	ZINC000586959240	IF	Annotated	Anodyne	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000586959307	IF	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000586959312	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4c(cc3[nH]2)OCO4)cc1	ZINC000586959551	IF	Annotated	Mild	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(I)cc2[nH]1	ZINC000586959561	IF	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(I)cc2[nH]1	ZINC000586959562	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4cn[nH]c4cc3[nH]2)cc1	ZINC000586959566	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)ncc3[nH]2)cc1	ZINC000586959576	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	ZINC000586959599	IF	Annotated	Mild	
NS(=O)(=O)c1cccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12	ZINC000586959642	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12	ZINC000586959650	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4c(cc3[nH]2)OCCO4)cc1	ZINC000586959702	IF	Annotated	Mild	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000586960020	IF	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000586960023	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)cnc3[nH]2)cc1	ZINC000586960411	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc([N+](=O)[O-])c3[nH]2)cc1	ZINC000586960447	IF	Annotated	Mild	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586960455	IF	Annotated	Bother	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586960456	IF	Annotated	Bother	
Cc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1F	ZINC000586960691	IF	Annotated	Anodyne	
Cc1cc(F)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1	ZINC000586961421	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(F)cc(F)c4[nH]3)c2c1)N1CCOCC1	ZINC000586961443	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1	ZINC000586961626	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1	ZINC000586961627	IF	Annotated	Anodyne	
Cc1c(F)ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12	ZINC000586962681	IF	Annotated	Anodyne	
N#Cc1nc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N	ZINC000586962728	IF	Annotated	Mild	
N#Cc1nc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N	ZINC000586962735	IF	Annotated	Mild	
N#Cc1nc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N	ZINC000586962737	IF	Annotated	Mild	
N#Cc1nc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N	ZINC000586962739	IF	Annotated	Mild	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000586963459	IF	Annotated	Anodyne	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000586963460	IF	Annotated	Anodyne	
Cn1ccnc1SCC(=O)Nc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1Cl	ZINC000586963509	IF	Annotated	Mild	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000586964948	IF	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1	ZINC000586964982	IF	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2nc(Br)c[nH]c-2n1	ZINC000586965446	IF	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1	ZINC000586965719	IF	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1	ZINC000586965782	IF	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000586965783	IF	Annotated	Bother	
Oc1cc(O)nc(SCc2nc3c(I)cnc(Cl)c3[nH]2)n1	ZINC000586966174	IF	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1	ZINC000586966577	IF	Annotated	Anodyne	
Oc1cc(O)nc(SCc2nc3c(Br)cnc(Br)c3[nH]2)n1	ZINC000586967314	IF	Annotated	Anodyne	
Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3c(O)nc(N)nc3[nH]2)c1C=O	ZINC000586968107	IF	Annotated	Anodyne	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(O)nc3[nH]2)C[C@@H](C)O1	ZINC000586970049	IF	Annotated	Anodyne	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(O)nc3[nH]2)C[C@@H](C)O1	ZINC000586970050	IF	Annotated	Anodyne	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(O)nc3[nH]2)C[C@H](C)O1	ZINC000586970051	IF	Annotated	Anodyne	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586973705	IF	Annotated	Anodyne	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586973706	IF	Annotated	Anodyne	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586974955	IF	Annotated	Anodyne	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586974956	IF	Annotated	Anodyne	
COc1cc(Br)c([C@@H](N)c2nc3c(S)nc(S)nc3[nH]2)cc1OC	ZINC000586975245	IF	Annotated	Anodyne	
COc1cc(Br)c([C@H](N)c2nc3c(S)nc(S)nc3[nH]2)cc1OC	ZINC000586975246	IF	Annotated	Anodyne	
COc1cc(Br)c([C@H](N)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1OC	ZINC000586975341	IF	Annotated	Anodyne	
COc1cc(Br)c([C@@H](N)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1OC	ZINC000586975351	IF	Annotated	Anodyne	
COc1cc(Br)c([C@H](N)c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1OC	ZINC000586976024	IF	Annotated	Anodyne	
COc1cc(Br)c([C@@H](N)c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1OC	ZINC000586976026	IF	Annotated	Anodyne	
COc1cc(Br)c([C@@H](N)c2nc3nc(Br)c[nH]c-3n2)cc1OC	ZINC000586976596	IF	Annotated	Anodyne	
COc1cc(Br)c([C@H](N)c2nc3nc(Br)c[nH]c-3n2)cc1OC	ZINC000586976599	IF	Annotated	Anodyne	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(O)ncnc2[nH]1	ZINC000586976756	IF	Annotated	Anodyne	
Nc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cn1	ZINC000586977771	IF	Annotated	Anodyne	
Nc1nccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12	ZINC000586978439	IF	Annotated	Anodyne	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cnnc(O)c2[nH]1	ZINC000586978563	IF	Annotated	Anodyne	
COc1cc(Br)cc(C=O)c1OCc1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586979884	IF	Annotated	Anodyne	
COc1cc(Br)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000586980489	IF	Annotated	Anodyne	
CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586984420	IF	Annotated	Anodyne	
CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1ccc(Br)cc1	ZINC000586984540	IF	Annotated	Anodyne	
CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1ccc(Br)cc1	ZINC000586984544	IF	Annotated	Anodyne	
CC(=O)N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Br)cc1	ZINC000586985796	IF	Annotated	Anodyne	
CC(=O)N[C@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Br)cc1	ZINC000586985798	IF	Annotated	Anodyne	
Cn1c(=O)c2cc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)n(C)c2n(C)c1=O	ZINC000586987583	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	ZINC000586990865	IF	Annotated	Anodyne	
COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	ZINC000586990866	IF	Annotated	Anodyne	
COC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OC)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O	ZINC000586990867	IF	Annotated	Anodyne	
COC(=O)[C@H]1CC(=O)[C@@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	ZINC000586990868	IF	Annotated	Anodyne	
CC(=O)CC(=O)NCCNC(=O)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	ZINC000586998124	IF	Annotated	Anodyne	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586999698	IF	Annotated	Anodyne	
CCOc1cc2oc(=O)c(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2cc1Br	ZINC000586999726	IF	Annotated	Mild	
O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(-n3cnnn3)ccc2[nH]1	ZINC000587000082	IF	Annotated	Anodyne	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587000323	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12	ZINC000587000575	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12	ZINC000587000576	IF	Annotated	Anodyne	
CN(C)C(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	ZINC000587000587	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1	ZINC000587001132	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1	ZINC000587001133	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1	ZINC000587001942	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1	ZINC000587001943	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12	ZINC000587001954	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12	ZINC000587001955	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CCN4C(=O)COc5cc(Br)ccc54)nc3cc2N1	ZINC000587002066	IF	Annotated	Anodyne	
O=C1COc2cc(Br)ccc2N1CCc1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587002285	IF	Annotated	Anodyne	
O=C1C[C@H](Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c2c(Br)cccc2O1	ZINC000587002964	IF	Annotated	Anodyne	
O=C1C[C@@H](Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c2c(Br)cccc2O1	ZINC000587002968	IF	Annotated	Anodyne	
O=C1COc2cc(Br)ccc2N1CCc1nc2c(S)nc(S)nc2[nH]1	ZINC000587003649	IF	Annotated	Anodyne	
O=c1c(-c2nc3c(O)nc(S)nc3[nH]2)cc(Br)cn1Cc1ccccc1	ZINC000587006407	IF	Annotated	Anodyne	
N#Cc1nc2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc-2[nH]c1C#N	ZINC000587006728	IF	Annotated	Mild	
O=C(Nc1ccc(Cc2nc3c(O)nc(O)nc3[nH]2)cc1)c1ccc(Br)o1	ZINC000587007301	IF	Annotated	Anodyne	
Nc1nc(O)c2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2n1	ZINC000587008366	IF	Annotated	Anodyne	
COc1ccc(NS(=O)(=O)c2ccc3nc(C(C)(C)NC(=O)CCl)[nH]c3c2)cc1	ZINC000587009500	IF	Annotated	Reactive	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)CCl)nc1-2	ZINC000587012206	IF	Annotated	Reactive	
CN(C)S(=O)(=O)c1ccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c2c1	ZINC000587013901	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c12	ZINC000587014264	IF	Annotated	Anodyne	
CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1	ZINC000587014780	IF	Annotated	Anodyne	
CCO[C@H](C)c1nc(C)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1	ZINC000587014781	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1	ZINC000587016724	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12	ZINC000587017217	IF	Annotated	Anodyne	
O=C(c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587017318	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1)N1CCOCC1	ZINC000587017487	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12	ZINC000587018888	IF	Annotated	Anodyne	
O=C(Nc1nc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cs1)c1cccc(O)c1	ZINC000587020086	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)s1	ZINC000587023497	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)NNC(=O)C1	ZINC000587023500	IF	Annotated	Anodyne	
O=C(CCc1nc2nc(Br)c[nH]c-2n1)Nc1nnc(-c2ccncc2)s1	ZINC000587023833	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1OC	ZINC000587024264	IF	Annotated	Anodyne	
CN1CCN(c2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)CC1	ZINC000587024383	IF	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2cc1OC	ZINC000587024430	IF	Annotated	Anodyne	
CN1CCN(c2ccc3nc(CCC(=O)Nc4nnc(-c5ccncc5)s4)[nH]c3c2)CC1	ZINC000587024558	IF	Annotated	Anodyne	
O=C(CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1	ZINC000587025488	IF	Annotated	Anodyne	
O=C(CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)Nc1nnc(-c2ccncc2)s1	ZINC000587026187	IF	Annotated	Bother	
CCS(=O)(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1	ZINC000587026456	IF	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1	ZINC000587027279	IF	Annotated	Anodyne	
COc1ccc(NS(=O)(=O)c2ccc3nc(CNC(=O)c4cscn4)[nH]c3c2)cc1	ZINC000587027482	IF	Annotated	Anodyne	
Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587027911	IF	Annotated	Anodyne	
Cc1c(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)sc2c1C(=O)N1CCC=C1N2	ZINC000587029105	IF	Annotated	Anodyne	
Cc1c(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2	ZINC000587029455	IF	Annotated	Anodyne	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccnc(N)c4[nH]3)ccc2s1	ZINC000587033447	IF	Annotated	Anodyne	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(N)ncc4[nH]3)ccc2s1	ZINC000587033614	IF	Annotated	Anodyne	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cnnc(O)c4[nH]3)ccc2s1	ZINC000587033743	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587036616	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587036617	IF	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc12	ZINC000587037119	IF	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc12	ZINC000587037123	IF	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc12	ZINC000587038316	IF	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc12	ZINC000587038317	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1	ZINC000587040656	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1	ZINC000587040657	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1	ZINC000587040659	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1	ZINC000587040660	IF	Annotated	Anodyne	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2[nH]1	ZINC000587045764	IF	Annotated	Anodyne	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587056745	IF	Annotated	Reactive	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587056747	IF	Annotated	Reactive	
COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)NN)cc3[nH]2)[C@H]1c1ccccc1Cl	ZINC000587062227	IF	Annotated	Reactive	
COCCN1C(=O)CC[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@H]1c1ccccc1Cl	ZINC000587063285	IF	Annotated	Mild	
NS(=O)(=O)c1cccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12	ZINC000587064013	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1	ZINC000587064093	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)N1CCOCC1	ZINC000587076173	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)N1CCOCC1	ZINC000587076174	IF	Annotated	Anodyne	
Cc1onc(-c2nc3nc(Br)c[nH]c-3n2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	ZINC000587078894	IF	Annotated	Bother	
Cc1onc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	ZINC000587079026	IF	Annotated	Bother	
Cc1onc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)c1Cn1cc(Cl)c([N+](=O)[O-])n1	ZINC000587079313	IF	Annotated	Bother	
Cc1onc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	ZINC000587080116	IF	Annotated	Bother	
O=C(c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587080663	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587080664	IF	Annotated	Anodyne	
O=C(c1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587080956	IF	Annotated	Anodyne	
O=C(CCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Cl)cn1	ZINC000587081784	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc3cc2N1	ZINC000587088732	IF	Annotated	Mild	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000587089103	IF	Annotated	Mild	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587089245	IF	Annotated	Mild	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2c1	ZINC000587090899	IF	Annotated	Bother	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2c1	ZINC000587091015	IF	Annotated	Bother	
O=[N+]([O-])c1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)nn1CC(F)(F)F	ZINC000587091083	IF	Annotated	Bother	
O=[N+]([O-])c1cc(-c2nc3cc(I)cnc3[nH]2)nn1CC(F)(F)F	ZINC000587091097	IF	Annotated	Bother	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(O)nc(O)nc3[nH]2)CC1	ZINC000587091694	IF	Annotated	Anodyne	
CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(F)(F)F	ZINC000587091933	IF	Annotated	Anodyne	
CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(F)(F)F	ZINC000587091934	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1)N1CCOCC1	ZINC000587092267	IF	Annotated	Anodyne	
CCOc1ccccc1[C@@](N)(c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(F)(F)F	ZINC000587092877	IF	Annotated	Anodyne	
CCOc1ccccc1[C@](N)(c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(F)(F)F	ZINC000587092880	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1)N1CCOCC1	ZINC000587093080	IF	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C(F)(F)F)n1	ZINC000587093445	IF	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C(F)(F)F)n1	ZINC000587093454	IF	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C(F)(F)F)n1	ZINC000587094094	IF	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C(F)(F)F)n1	ZINC000587094095	IF	Annotated	Anodyne	
Nc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C(F)(F)F)c1	ZINC000587095704	IF	Annotated	Anodyne	
COC(=O)c1nnn(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1C(=O)OC	ZINC000587097679	IF	Annotated	Anodyne	
COC(=O)c1nnn(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C(=O)OC	ZINC000587105267	IF	Annotated	Anodyne	
O=C(c1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587107973	IF	Annotated	Anodyne	
FC(F)(F)c1ccc(-c2nnn(Cc3nc4nc(Br)c[nH]c-4n3)n2)cc1	ZINC000587113800	IF	Annotated	Anodyne	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587114875	IF	Annotated	Anodyne	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587114877	IF	Annotated	Anodyne	
CCOC(=O)c1cnn(-c2ccc(-c3nc4c(O)nc(N)nc4[nH]3)cc2)c1C(F)(F)F	ZINC000587115317	IF	Annotated	Anodyne	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587116343	IF	Annotated	Anodyne	
N#Cc1nc2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc-2[nH]c1C#N	ZINC000587118065	IF	Annotated	Mild	
CC1=C(c2ccc3nc(Cn4nc(C(F)(F)F)c([N+](=O)[O-])c4C)[nH]c3c2)NNC(=O)C1	ZINC000587118382	IF	Annotated	Bother	
FC(F)(F)c1nn(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1Br	ZINC000587119046	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c12	ZINC000587119241	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12	ZINC000587119806	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1	ZINC000587119986	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1	ZINC000587120322	IF	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587120917	IF	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc2cc1OC	ZINC000587121158	IF	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587121220	IF	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587121229	IF	Annotated	Anodyne	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2N1	ZINC000587123575	IF	Annotated	Anodyne	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2N1	ZINC000587123578	IF	Annotated	Anodyne	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2N1	ZINC000587123579	IF	Annotated	Anodyne	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2N1	ZINC000587123580	IF	Annotated	Anodyne	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1	ZINC000587124109	IF	Annotated	Anodyne	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1	ZINC000587124110	IF	Annotated	Anodyne	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1	ZINC000587124111	IF	Annotated	Anodyne	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1	ZINC000587124112	IF	Annotated	Anodyne	
C[C@H](F)[C@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	ZINC000587125622	IF	Annotated	Anodyne	
C[C@H](F)[C@@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	ZINC000587125625	IF	Annotated	Anodyne	
C[C@@H](F)[C@@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	ZINC000587125627	IF	Annotated	Anodyne	
C[C@@H](F)[C@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	ZINC000587125629	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1)N1CCOCC1	ZINC000587126035	IF	Annotated	Anodyne	
CC1=C(c2ccc3[nH]c(-c4cccnc4S(=O)(=O)C(F)(F)F)nc3c2)NNC(=O)C1	ZINC000587127319	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1OC	ZINC000587127816	IF	Annotated	Anodyne	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(N)c(N)cc5[nH]4)nc3n2)cn1	ZINC000587128745	IF	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587129623	IF	Annotated	Anodyne	
Cn1nc(-c2nc3c(O)nc(O)nc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21	ZINC000587130041	IF	Annotated	Anodyne	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccnc(O)c5[nH]4)nc3n2)cn1	ZINC000587130988	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c12	ZINC000587132093	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c12	ZINC000587132094	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1	ZINC000587132783	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1	ZINC000587132784	IF	Annotated	Anodyne	
COC(=O)c1cc(Cl)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1	ZINC000587133824	IF	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc12	ZINC000587133840	IF	Annotated	Anodyne	
Cc1nc2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2cc1Br	ZINC000587134005	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(F)c(F)c1F	ZINC000587134074	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(F)c(F)c1F	ZINC000587134095	IF	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1	ZINC000587134339	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(F)c(F)c1F	ZINC000587134377	IF	Annotated	Anodyne	
O=S(=O)(NCc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(F)c(F)c1F	ZINC000587134646	IF	Annotated	Anodyne	
O=C(c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587138358	IF	Annotated	Anodyne	
O=C(c1ccc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587139075	IF	Annotated	Bother	
O=S(=O)(c1cc(Br)cc(-c2nc3cnccc3[nH]2)c1F)N1CCOCC1	ZINC000587140239	IF	Annotated	Anodyne	
O=S(=O)(c1cc(Br)cc(-c2nc3cccnc3[nH]2)c1F)N1CCOCC1	ZINC000587140298	IF	Annotated	Anodyne	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587140383	IF	Annotated	Mild	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587140384	IF	Annotated	Mild	
N#Cc1nc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2nc1C#N	ZINC000587140632	IF	Annotated	Mild	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1	ZINC000587142006	IF	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1	ZINC000587142406	IF	Annotated	Anodyne	
O=C(c1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587143149	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12	ZINC000587144204	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12	ZINC000587144206	IF	Annotated	Anodyne	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587148829	IF	Annotated	Anodyne	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587148832	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	ZINC000587150818	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	ZINC000587150829	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	ZINC000587150938	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	ZINC000587150941	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587152084	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587152085	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587152086	IF	Annotated	Anodyne	
O=C(c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587152087	IF	Annotated	Anodyne	
CC[C@H](Oc1ccccc1F)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587154274	IF	Annotated	Anodyne	
CC[C@@H](Oc1ccccc1F)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587154275	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12	ZINC000587156343	IF	Annotated	Anodyne	
NNC(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1	ZINC000587156928	IF	Annotated	Reactive	
O=S(=O)(c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1)N1CCOCC1	ZINC000587156969	IF	Annotated	Anodyne	
N#Cc1nc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2nc1C#N	ZINC000587158444	IF	Annotated	Mild	
CN(C)S(=O)(=O)c1cccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12	ZINC000587162185	IF	Annotated	Anodyne	
O=C1CC=C(c2nc3cc(I)cnc3[nH]2)NN1Cc1ccc(F)cc1	ZINC000587162320	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)NNC(=O)C1	ZINC000587162469	IF	Annotated	Anodyne	
NNC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1	ZINC000587166836	IF	Annotated	Reactive	
N#Cc1nc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2nc1C#N	ZINC000587168199	IF	Annotated	Mild	
CN(Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000587169697	IF	Annotated	Anodyne	
COC(=O)c1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cn1	ZINC000587170202	IF	Annotated	Anodyne	
COC(=O)c1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cn1	ZINC000587170203	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1	ZINC000587170379	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1	ZINC000587170380	IF	Annotated	Anodyne	
CN(Cc1nc2cc(I)cnc2[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000587170407	IF	Annotated	Anodyne	
N#Cc1nc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2nc1C#N	ZINC000587170639	IF	Annotated	Mild	
N=c1[nH]c2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc-2c(Cl)[nH]1	ZINC000587170772	IF	Annotated	Anodyne	
N=c1[nH]c2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc-2c(Cl)[nH]1	ZINC000587170779	IF	Annotated	Anodyne	
CN(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)S(=O)(=O)c1ccc(F)cc1	ZINC000587170984	IF	Annotated	Anodyne	
O=S(=O)(N[C@H](c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)c1ccc(F)cc1	ZINC000587171178	IF	Annotated	Anodyne	
O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)c1ccc(F)cc1	ZINC000587171179	IF	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc12	ZINC000587171748	IF	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc12	ZINC000587171750	IF	Annotated	Anodyne	
O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(F)cc1	ZINC000587172071	IF	Annotated	Anodyne	
O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(F)cc1	ZINC000587172072	IF	Annotated	Anodyne	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnnc(O)c4[nH]2)cn3C2CC2)CC1	ZINC000587172295	IF	Annotated	Anodyne	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(N)ncc4[nH]2)cn3C2CC2)CC1	ZINC000587172372	IF	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc12	ZINC000587172558	IF	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc12	ZINC000587172559	IF	Annotated	Anodyne	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(N)c4[nH]2)cn3C2CC2)CC1	ZINC000587173327	IF	Annotated	Anodyne	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ncc[nH]c-4n2)cn3C2CC2)CC1	ZINC000587173364	IF	Annotated	Anodyne	
N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)ncnc4[nH]2)cn3C2CC2)C1	ZINC000587173423	IF	Annotated	Anodyne	
N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)ncnc4[nH]2)cn3C2CC2)C1	ZINC000587173424	IF	Annotated	Anodyne	
N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnnc(O)c4[nH]2)cn3C2CC2)C1	ZINC000587173449	IF	Annotated	Anodyne	
N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnnc(O)c4[nH]2)cn3C2CC2)C1	ZINC000587173450	IF	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1)N1CCOCC1	ZINC000587177881	IF	Annotated	Anodyne	
COc1cc(N)c(I)cc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587178360	IF	Annotated	Anodyne	
COc1cc(N)c(I)cc1-c1nc2c(S)nc(S)nc2[nH]1	ZINC000587179454	IF	Annotated	Anodyne	
Cn1nc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(I)c1C(=O)O	ZINC000587179466	IF	Annotated	Anodyne	
Cn1nc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(I)c1C(=O)O	ZINC000587179480	IF	Annotated	Mild	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cc(C#N)cc2[nH]1	ZINC000587179533	IF	Annotated	Mild	
Cn1nc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c(I)c1C(=O)O	ZINC000587179583	IF	Annotated	Anodyne	
Cn1nc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c(I)c1C(=O)O	ZINC000587179589	IF	Annotated	Bother	
Cn1nc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c(I)c1C(=O)O	ZINC000587179646	IF	Annotated	Anodyne	
Cn1nc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(I)c1C(=O)O	ZINC000587179653	IF	Annotated	Anodyne	
Cn1nc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c(I)c1C(=O)O	ZINC000587179787	IF	Annotated	Anodyne	
Cn1nc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c(I)c1C(=O)O	ZINC000587179824	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Cl)c([N+](=O)[O-])cc2[nH]1	ZINC000587179842	IF	Annotated	Bother	
Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(Cl)c(Cl)c2[nH]1	ZINC000587180125	IF	Annotated	Anodyne	
Cn1nc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(I)c1C(=O)O	ZINC000587180198	IF	Annotated	Anodyne	
Cn1nc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c(I)c1C(=O)O	ZINC000587180209	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(C(F)(F)F)cc2[nH]1	ZINC000587180424	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1	ZINC000587180484	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2cnc(C(F)(F)F)cc2[nH]1	ZINC000587180537	IF	Annotated	Anodyne	
CC[C@@H](C)n1ncc(I)c1-c1nc2cc(-n3cnnn3)ccc2[nH]1	ZINC000587180618	IF	Annotated	Anodyne	
CC[C@H](C)n1ncc(I)c1-c1nc2cc(-n3cnnn3)ccc2[nH]1	ZINC000587180619	IF	Annotated	Anodyne	
COc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Cl	ZINC000587180630	IF	Annotated	Anodyne	
COc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Cl	ZINC000587180649	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)nc(Cl)cc2[nH]1	ZINC000587180705	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)ncc(Cl)c2[nH]1	ZINC000587180712	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(Cl)c(Cl)cc2[nH]1	ZINC000587180759	IF	Annotated	Anodyne	
COc1cc(N)c(I)cc1-c1nc2nc(Br)c[nH]c-2n1	ZINC000587180825	IF	Annotated	Anodyne	
CC[C@@H](C)n1ncc(I)c1-c1nc2c(S(N)(=O)=O)cccc2[nH]1	ZINC000587181031	IF	Annotated	Anodyne	
CC[C@H](C)n1ncc(I)c1-c1nc2c(S(N)(=O)=O)cccc2[nH]1	ZINC000587181032	IF	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(C(C)(C)C)ccc2[nH]1	ZINC000587181197	IF	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3cccc(Br)c3[nH]2)n1	ZINC000587181757	IF	Annotated	Anodyne	
Cc1c(I)cnn1[C@@H](C)c1nc2nc(Br)c[nH]c-2n1	ZINC000587181800	IF	Annotated	Anodyne	
Cc1c(I)cnn1[C@H](C)c1nc2nc(Br)c[nH]c-2n1	ZINC000587181801	IF	Annotated	Anodyne	
N#Cc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1C(F)(F)F	ZINC000587181884	IF	Annotated	Mild	
Cc1nc2[nH]c(-c3nc(O)nc(O)c3I)nc2cc1Br	ZINC000587181894	IF	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3ccc(Br)cc3[nH]2)n1	ZINC000587181902	IF	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Cl	ZINC000587181905	IF	Annotated	Bother	
Oc1nc(O)c(I)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)n1	ZINC000587181947	IF	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)n1	ZINC000587181955	IF	Annotated	Anodyne	
Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000587183124	IF	Annotated	Anodyne	
Cc1c(I)cnn1[C@@H](C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000587183127	IF	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)n1	ZINC000587183180	IF	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3ccc(Br)c(O)c3[nH]2)n1	ZINC000587183460	IF	Annotated	Anodyne	
N[C@H](Cc1ccc(I)cc1)c1nc2nc(Br)c[nH]c-2n1	ZINC000587183659	IF	Annotated	Anodyne	
N[C@@H](Cc1ccc(I)cc1)c1nc2nc(Br)c[nH]c-2n1	ZINC000587183660	IF	Annotated	Anodyne	
CC[C@H](c1nc2ccc(C(=O)OC)nc2[nH]1)n1cc(I)c(C)n1	ZINC000587184063	IF	Annotated	Anodyne	
CC[C@@H](c1nc2ccc(C(=O)OC)nc2[nH]1)n1cc(I)c(C)n1	ZINC000587184064	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(/C=C/c3cccc(I)c3)[nH]c12	ZINC000587184171	IF	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(/C=C\c3cccc(I)c3)[nH]c12	ZINC000587184172	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4cncc(I)c4)[nH]c3c2)NNC(=O)C1	ZINC000587184253	IF	Annotated	Anodyne	
COc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Cl	ZINC000587184274	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3c(Br)cccc3[nH]2)n1	ZINC000587184307	IF	Annotated	Anodyne	
CC[C@H](c1nc2c(C(=O)OC)ccnc2[nH]1)n1cc(I)c(C)n1	ZINC000587184381	IF	Annotated	Anodyne	
CC[C@@H](c1nc2c(C(=O)OC)ccnc2[nH]1)n1cc(I)c(C)n1	ZINC000587184382	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1	ZINC000587184446	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1	ZINC000587184447	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc(Cl)c(Cl)nc3[nH]2)cc1I	ZINC000587184455	IF	Annotated	Anodyne	
N#Cc1cc(Cl)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1	ZINC000587184456	IF	Annotated	Mild	
O=C(O)c1nn(Cc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1I	ZINC000587184469	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3c(Cl)c(Cl)cnc3[nH]2)cc1I	ZINC000587184820	IF	Annotated	Anodyne	
N[C@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587184821	IF	Annotated	Anodyne	
N[C@@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587184822	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)n1	ZINC000587184960	IF	Annotated	Anodyne	
N[C@H](Cc1ccc(I)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000587184963	IF	Annotated	Anodyne	
N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000587184972	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3c(Cl)cnc(Cl)c3[nH]2)cc1I	ZINC000587185041	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1I	ZINC000587185052	IF	Annotated	Bother	
CC[C@@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)n1cc(I)c(C)n1	ZINC000587185064	IF	Annotated	Anodyne	
CC[C@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)n1cc(I)c(C)n1	ZINC000587185066	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)ncc3[nH]2)cc1I	ZINC000587185267	IF	Annotated	Anodyne	
CC[C@H](c1nc2cc(C(=O)OC)ncc2[nH]1)n1cc(I)c(C)n1	ZINC000587185304	IF	Annotated	Anodyne	
CC[C@@H](c1nc2cc(C(=O)OC)ncc2[nH]1)n1cc(I)c(C)n1	ZINC000587185305	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)cc1I	ZINC000587185319	IF	Annotated	Anodyne	
CC(C)Oc1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1	ZINC000587185375	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3cnc(C(F)(F)F)cc3[nH]2)n1	ZINC000587185449	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3ccc(Br)cc3[nH]2)cc1I	ZINC000587185547	IF	Annotated	Anodyne	
N[C@H](Cc1ccc(I)cc1)c1nc2c(S)nc(S)nc2[nH]1	ZINC000587185571	IF	Annotated	Anodyne	
N[C@@H](Cc1ccc(I)cc1)c1nc2c(S)nc(S)nc2[nH]1	ZINC000587185572	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3c(Cl)ncc(Cl)c3[nH]2)n1	ZINC000587185664	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cccc(Br)c3[nH]2)cc1I	ZINC000587185675	IF	Annotated	Anodyne	
Cc1ccc2c(ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c32)n1	ZINC000587185819	IF	Annotated	Anodyne	
CC(C)(C)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2n1	ZINC000587185909	IF	Annotated	Anodyne	
Oc1nc(NCc2ccccc2)c2nc(-c3nccnc3I)nc-2[nH]1	ZINC000587185950	IF	Annotated	Anodyne	
CC[C@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1cc(I)c(C)n1	ZINC000587186014	IF	Annotated	Anodyne	
CC[C@@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1cc(I)c(C)n1	ZINC000587186020	IF	Annotated	Anodyne	
Ic1cnc2[nH]c(-c3nccnc3I)nc2c1	ZINC000587186079	IF	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1I	ZINC000587186143	IF	Annotated	Anodyne	
CC(C)(C)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2n1	ZINC000587186162	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3ncc(C(F)(F)F)cc3[nH]2)n1	ZINC000587186167	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3ncc(Cl)c(Cl)c3[nH]2)n1	ZINC000587186176	IF	Annotated	Anodyne	
COc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Cl	ZINC000587186317	IF	Annotated	Anodyne	
Cc1ccc2c(ccc3[nH]c(-c4nn(CC(=O)O)cc4I)nc32)n1	ZINC000587186485	IF	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)n1	ZINC000587186530	IF	Annotated	Bother	
O=C(O)Cn1cc(I)c(-c2nc3c(Cl)nc(Cl)cc3[nH]2)n1	ZINC000587186549	IF	Annotated	Anodyne	
N#Cc1cc(Cl)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1	ZINC000587186559	IF	Annotated	Mild	
O=C(O)Cn1cc(I)c(-c2nc3nc(Cl)c(Cl)cc3[nH]2)n1	ZINC000587186589	IF	Annotated	Anodyne	
Brc1c[nH]c2nc(-c3ccc4ncc(I)n4c3)nc-2n1	ZINC000587186895	IF	Annotated	Anodyne	
Sc1nc(S)c2nc(-c3ccc4ncc(I)n4c3)[nH]c2n1	ZINC000587187147	IF	Annotated	Anodyne	
O=C1COc2cc3[nH]c(-c4ccc5ncc(I)n5c4)nc3cc2N1	ZINC000587187559	IF	Annotated	Anodyne	
C[C@H](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)N(C)C	ZINC000587192546	IF	Annotated	Anodyne	
C[C@@H](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)N(C)C	ZINC000587192552	IF	Annotated	Anodyne	
C#CCN(Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000587193145	IF	Annotated	Mild	
CC1=C(c2ccc3nc(CCN(CCC(=O)O)Cc4ccccc4)[nH]c3c2)NNC(=O)C1	ZINC000587193555	IF	Annotated	Anodyne	
CN(CCc1nc2c(O)nc(N)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000587194371	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c12	ZINC000587197083	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c12	ZINC000587197084	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1	ZINC000587197681	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1	ZINC000587197682	IF	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000587203036	IF	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000587203037	IF	Annotated	Anodyne	
C=C(NC(C)=O)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	ZINC000587203328	IF	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc2c1	ZINC000587204651	IF	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc2c1	ZINC000587204653	IF	Annotated	Anodyne	
O=C(O)Cc1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2cccc3c2c1CC3	ZINC000587216455	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1	ZINC000587217262	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1	ZINC000587217269	IF	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c3ccccc3c3ccccc3c2[nH]1	ZINC000587217354	IF	Annotated	Bother	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c3ccccc3c3ccccc3c2[nH]1	ZINC000587217357	IF	Annotated	Bother	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c3ccccc3c3ccccc3c2[nH]1	ZINC000587217358	IF	Annotated	Bother	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c3ccccc3c3ccccc3c2[nH]1	ZINC000587217359	IF	Annotated	Bother	
COc1cc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)ccc1OCC(=O)NC(C)C	ZINC000587220400	IF	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587225291	IF	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587225294	IF	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000587225444	IF	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000587225449	IF	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000587225451	IF	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000587225453	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2c1	ZINC000587225776	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2c1	ZINC000587225777	IF	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)[nH]c2c1OC	ZINC000587226708	IF	Annotated	Anodyne	
N#Cc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1C(F)(F)F	ZINC000587226923	IF	Annotated	Mild	
N#Cc1cc(Br)c2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2c1	ZINC000587227567	IF	Annotated	Mild	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Br)c(O)c2[nH]1	ZINC000587227806	IF	Annotated	Anodyne	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1	ZINC000587227919	IF	Annotated	Anodyne	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1	ZINC000587228089	IF	Annotated	Anodyne	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1	ZINC000587228112	IF	Annotated	Bother	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1	ZINC000587228943	IF	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	ZINC000587229223	IF	Annotated	Anodyne	
COc1ccc(C)cc1NCCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587229274	IF	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Br)nc3[nH]2)c1	ZINC000587229465	IF	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	ZINC000587229612	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587229728	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587229731	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587229732	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587229733	IF	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cncc(Br)c3[nH]2)c1	ZINC000587229771	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587230812	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587230814	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587230816	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1	ZINC000587230817	IF	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCCCO4)c1	ZINC000587230969	IF	Annotated	Anodyne	
CCOC(=O)c1ccc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2c1	ZINC000587231087	IF	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587231340	IF	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587231341	IF	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587231342	IF	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587231343	IF	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccnc(Br)c3[nH]2)c1	ZINC000587232063	IF	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Br)ccnc3[nH]2)c1	ZINC000587232083	IF	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(I)cnc2[nH]1	ZINC000587232579	IF	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(I)cnc2[nH]1	ZINC000587232580	IF	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(I)cnc2[nH]1	ZINC000587232581	IF	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(I)cnc2[nH]1	ZINC000587232582	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c12	ZINC000587234449	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c2c1	ZINC000587234494	IF	Annotated	Anodyne	
CC1=C(c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(O)CC4)[nH]c3c2)NNC(=O)C1	ZINC000587237222	IF	Annotated	Anodyne	
CN1CCN(c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(O)CC4)[nH]c3c2)CC1	ZINC000587237586	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)NN)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C	ZINC000587240494	IF	Annotated	Reactive	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)NN)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C	ZINC000587240495	IF	Annotated	Reactive	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)NN)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C	ZINC000587240496	IF	Annotated	Reactive	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)NN)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C	ZINC000587240497	IF	Annotated	Reactive	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	ZINC000587244488	IF	Annotated	Anodyne	
NCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	ZINC000587246374	IF	Annotated	Anodyne	
NCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	ZINC000587246659	IF	Annotated	Anodyne	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CC[C@@H]3N)nc1-2	ZINC000587247247	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c1	ZINC000587247435	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c1	ZINC000587247438	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c1	ZINC000587247816	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c1	ZINC000587247817	IF	Annotated	Anodyne	
N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CCOC1	ZINC000587248362	IF	Annotated	Anodyne	
N[C@]1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CCOC1	ZINC000587248363	IF	Annotated	Anodyne	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)C3CC3)nc1-2	ZINC000587255466	IF	Annotated	Anodyne	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC3CC(N)C3)nc1-2	ZINC000587255826	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(I)cnc(Cl)c2[nH]1	ZINC000587256468	IF	Annotated	Anodyne	
N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cccc2ccccc12	ZINC000587258455	IF	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1	ZINC000587260193	IF	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3c(Br)cnc(Br)c3[nH]2)c1	ZINC000587260452	IF	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3c(I)cnc(Cl)c3[nH]2)c1	ZINC000587260607	IF	Annotated	Anodyne	
O=CC(C=O)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1[N+](=O)[O-]	ZINC000587262021	IF	Annotated	Mild	
O=CC(C=O)c1ccc(-c2nc3cc(I)cnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587262527	IF	Annotated	Mild	
N#Cc1nc(Cl)cc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c12	ZINC000587262774	IF	Annotated	Mild	
NC(=O)c1cc(N2CCC(c3nc4cc(F)cc(C(=O)O)c4[nH]3)CC2)ccc1[N+](=O)[O-]	ZINC000587262921	IF	Annotated	Bother	
NC(=O)c1cc(N2CCC(c3nc4cnc(C(F)(F)F)[nH]c-4n3)CC2)ccc1[N+](=O)[O-]	ZINC000587262923	IF	Annotated	Bother	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587263483	IF	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587263484	IF	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587263485	IF	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587263486	IF	Annotated	Bother	
COc1cc(OC)c2[nH]c(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)nc2c1	ZINC000587263722	IF	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3c(I)cnc(Cl)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587263884	IF	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3c(I)cnc(Cl)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587263888	IF	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3c(I)cnc(Cl)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587263890	IF	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3c(I)cnc(Cl)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587263891	IF	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587265071	IF	Annotated	Bother	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587265410	IF	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587265413	IF	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587265414	IF	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587265415	IF	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587265476	IF	Annotated	Bother	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587265478	IF	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587265479	IF	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587265481	IF	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3cc(I)cnc3[nH]2)c([N+](=O)[O-])c1	ZINC000587265557	IF	Annotated	Bother	
COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)nc2c1	ZINC000587265850	IF	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587266362	IF	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587266424	IF	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587266706	IF	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587266710	IF	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587266712	IF	Annotated	Bother	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587266714	IF	Annotated	Bother	
CCS(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1	ZINC000587266914	IF	Annotated	Bother	
CCS(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1	ZINC000587266915	IF	Annotated	Bother	
CCS(=O)(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1	ZINC000587266916	IF	Annotated	Bother	
CCS(=O)(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1	ZINC000587266919	IF	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)nc2cc1OC	ZINC000587267166	IF	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)nc2cc1OC	ZINC000587267170	IF	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)nc2cc1OC	ZINC000587267172	IF	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)nc2cc1OC	ZINC000587267174	IF	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587267203	IF	Annotated	Bother	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587267204	IF	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587267206	IF	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587267208	IF	Annotated	Bother	
COC(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1OC	ZINC000587267356	IF	Annotated	Bother	
COC(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1OC	ZINC000587267358	IF	Annotated	Bother	
COC(=O)c1ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2c1OC	ZINC000587267359	IF	Annotated	Bother	
COC(=O)c1ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2c1OC	ZINC000587267360	IF	Annotated	Bother	
Cc1nn(Cc2ccccc2-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(C)c1[N+](=O)[O-]	ZINC000587268259	IF	Annotated	Bother	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2c1	ZINC000587268886	IF	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)nn2)c1	ZINC000587268944	IF	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4cc(I)cnc4[nH]3)nn2)c1	ZINC000587269104	IF	Annotated	Bother	
N[C@@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587269350	IF	Annotated	Bother	
Cc1c(Br)cnc2[nH]c(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc12	ZINC000587269597	IF	Annotated	Bother	
CCCCNS(=O)(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1	ZINC000587269836	IF	Annotated	Bother	
Cc1nc2[nH]c(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2cc1Br	ZINC000587270055	IF	Annotated	Bother	
CCN(CC)S(=O)(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1	ZINC000587270236	IF	Annotated	Bother	
N[C@@H](CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587270584	IF	Annotated	Bother	
N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587271034	IF	Annotated	Bother	
Cc1cc(Br)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000587271715	IF	Annotated	Bother	
Cc1c(Br)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1C	ZINC000587271812	IF	Annotated	Bother	
Cc1cc(Br)c2[nH]c([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1	ZINC000587272247	IF	Annotated	Bother	
Nc1ccc(Oc2ccc3nc([C@@H](O)[C@H](O)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3c2)cc1	ZINC000587272514	IF	Annotated	Clean	
COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4c([N+](=O)[O-])cnc4C)[nH]c3c2)cc1	ZINC000587272818	IF	Annotated	Bother	
C[C@H](C(=O)c1c(CO)oc2cc(Br)cnc12)N1C(=O)c2ccccc2C1=O	ZINC000587272909	IF	Annotated	Anodyne	
C[C@@H](C(=O)c1c(CO)oc2cc(Br)cnc12)N1C(=O)c2ccccc2C1=O	ZINC000587272910	IF	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3c([N+](=O)[O-])cnc3C)[nH]c2c1	ZINC000587273592	IF	Annotated	Bother	
O=[N+]([O-])c1ccn(CCCc2nc3c(I)cnc(Cl)c3[nH]2)n1	ZINC000587273736	IF	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587273849	IF	Annotated	Bother	
Cc1c(Br)ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000587274117	IF	Annotated	Bother	
O=C(CCN1C(=O)c2ccccc2C1=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587274710	IF	Annotated	Anodyne	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc([N+](=O)[O-])nn4C)[nH]c3c2)cc1	ZINC000587274774	IF	Annotated	Bother	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2c1	ZINC000587275120	IF	Annotated	Bother	
C=C1C=C(C(F)F)N2N=C(C(=O)c3c(CO)oc4cc(Br)cnc34)NC2=N1	ZINC000587275535	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1	ZINC000587275741	IF	Annotated	Anodyne	
O=C(c1cccc(N2C(=O)C=CC2=O)c1)c1c(CO)oc2cc(Br)cnc12	ZINC000587275790	IF	Annotated	Anodyne	
O=C(c1ccc(N2C(=O)C=CC2=O)cc1)c1c(CO)oc2cc(Br)cnc12	ZINC000587276638	IF	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c1	ZINC000587276731	IF	Annotated	Anodyne	
O=C(CCl)OCC1=CC(=O)[C@@]2(CO1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587325296	IF	Annotated	Reactive	
O=C(CCl)OCC1=CC(=O)[C@]2(CO1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587325297	IF	Annotated	Reactive	
O=C(CCl)OCC1=CC(=O)[C@@]2(CO1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587325298	IF	Annotated	Reactive	
O=C(CCl)OCC1=CC(=O)[C@]2(CO1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587325300	IF	Annotated	Reactive	
O=C(CCl)OCC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)CO1	ZINC000587326346	IF	Annotated	Reactive	
O=C(CCl)OCC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)CO1	ZINC000587326347	IF	Annotated	Reactive	
O=C(CCl)OCC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)CO1	ZINC000587326348	IF	Annotated	Reactive	
O=C(CCl)OCC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)CO1	ZINC000587326349	IF	Annotated	Reactive	
O=C1c2ccc(O)cc2O[C@@]2(C(=O)[C@@H](Cl)C(=O)C(=O)[C@@H]2Cl)[C@@H]1c1ccc(F)cc1	ZINC000587327476	IF	Annotated	Reactive	
O=C1C(=O)[C@H](Cl)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]1Cl	ZINC000587327482	IF	Annotated	Reactive	
O=C1C(=O)[C@H](Cl)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@@H]1Cl	ZINC000587327486	IF	Annotated	Reactive	
O=C1C(=O)[C@H](Cl)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@@H]1Cl	ZINC000587327501	IF	Annotated	Reactive	
NC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21	ZINC000587333829	IF	Annotated	Anodyne	
NC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21	ZINC000587333831	IF	Annotated	Anodyne	
NC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21	ZINC000587333834	IF	Annotated	Anodyne	
NC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21	ZINC000587333838	IF	Annotated	Anodyne	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587341367	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587341371	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587341372	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587341374	IF	Annotated	Mild	
COC(=O)C(=O)C[C@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587341455	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587341461	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587341464	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587341468	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587341778	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587341779	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587341780	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587341781	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587341923	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587341924	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587341925	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587341926	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587342070	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587342072	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587342074	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587342077	IF	Annotated	Anodyne	
CCOC(=O)Cn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nn1	ZINC000587344172	IF	Annotated	Anodyne	
CCOC(=O)Cn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nn1	ZINC000587344175	IF	Annotated	Anodyne	
CCOC(=O)Cn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nn1	ZINC000587344176	IF	Annotated	Anodyne	
CCOC(=O)Cn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nn1	ZINC000587344178	IF	Annotated	Anodyne	
Cn1cc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	ZINC000587345198	IF	Annotated	Anodyne	
Cn1cc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	ZINC000587345199	IF	Annotated	Anodyne	
Cn1cc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	ZINC000587345201	IF	Annotated	Anodyne	
Cn1cc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	ZINC000587345203	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587345390	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587345393	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587345397	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587345402	IF	Annotated	Anodyne	
C[C@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587345442	IF	Annotated	Mild	
C[C@@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587345445	IF	Annotated	Mild	
C[C@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587345447	IF	Annotated	Mild	
C[C@@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587345448	IF	Annotated	Mild	
O=C(O)c1cnc2n(c1=O)C=CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587348738	IF	Annotated	Anodyne	
O=C(O)c1cnc2n(c1=O)C=CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587348746	IF	Annotated	Anodyne	
O=C(O)c1cnc2n(c1=O)C=CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587348750	IF	Annotated	Anodyne	
O=C(O)c1cnc2n(c1=O)C=CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587348753	IF	Annotated	Anodyne	
COC(=O)[C@@]1(c2cccc(Br)c2)CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587365499	IF	Annotated	Anodyne	
COC(=O)[C@]1(c2cccc(Br)c2)CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587365504	IF	Annotated	Anodyne	
COC(=O)[C@@]1(c2ccc(Br)cc2)CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587366115	IF	Annotated	Anodyne	
COC(=O)[C@]1(c2ccc(Br)cc2)CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587366116	IF	Annotated	Anodyne	
Cn1ncc(Br)c1C(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587367315	IF	Annotated	Anodyne	
O=C1CCc2cc3c(O)nc(O)nc3nc2[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000587367912	IF	Annotated	Bother	
O=C1CCc2cc3c(O)nc(O)nc3nc2[C@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000587367913	IF	Annotated	Bother	
COc1cc2c(cc1OC)C(=O)N(Cc1ccc3c(O)nc(O)nc3n1)/C(=C\Cl)N2	ZINC000587369112	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)C(=O)N(Cc1ccc3c(O)nc(O)nc3n1)/C(=C/Cl)N2	ZINC000587369113	IF	Annotated	Anodyne	
Nc1ccccc1[C@@]1(CS(N)(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587369332	IF	Annotated	Anodyne	
Nc1ccccc1[C@]1(CS(N)(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587369333	IF	Annotated	Anodyne	
Nc1ccccc1[C@@]1(CS(N)(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587369334	IF	Annotated	Anodyne	
Nc1ccccc1[C@]1(CS(N)(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587369335	IF	Annotated	Anodyne	
O=S(=O)(NCc1ccc(F)cc1)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587369857	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(CN1C(=O)c3ccccc3C1=O)O2	ZINC000587371504	IF	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(CN1C(=O)c3ccccc3C1=O)O2	ZINC000587371508	IF	Annotated	Reactive	
COC(=O)C(=O)[C@H](Br)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587372302	IF	Annotated	Reactive	
COC(=O)C(=O)[C@H](Br)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587372312	IF	Annotated	Reactive	
COC(=O)C(=O)[C@@H](Br)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587372315	IF	Annotated	Reactive	
COC(=O)C(=O)[C@@H](Br)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587372392	IF	Annotated	Reactive	
CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587374628	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587374638	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	ZINC000587374642	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	ZINC000587374646	IF	Annotated	Anodyne	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(N)=O	ZINC000587377191	IF	Annotated	Anodyne	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(N)=O	ZINC000587377197	IF	Annotated	Anodyne	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587378254	IF	Annotated	Anodyne	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587378264	IF	Annotated	Anodyne	
CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587384749	IF	Annotated	Anodyne	
CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587384750	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C[N+](=O)[O-])(c1ncn(Cc3ccccc3)c1[N+](=O)[O-])O2	ZINC000587388455	IF	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C[N+](=O)[O-])(c1ncn(Cc3ccccc3)c1[N+](=O)[O-])O2	ZINC000587388456	IF	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)nn(CCC(=O)N3CCOCC3)c1C)O2	ZINC000587392250	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)nn(CCC(=O)N3CCOCC3)c1C)O2	ZINC000587392252	IF	Annotated	Anodyne	
CCOC(=O)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587392461	IF	Annotated	Anodyne	
CCOC(=O)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587392467	IF	Annotated	Anodyne	
CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587392469	IF	Annotated	Anodyne	
CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587392471	IF	Annotated	Anodyne	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	ZINC000587394196	IF	Annotated	Anodyne	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	ZINC000587394197	IF	Annotated	Anodyne	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	ZINC000587395324	IF	Annotated	Anodyne	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	ZINC000587395325	IF	Annotated	Anodyne	
COCCn1cc([C@@]2(c3ccccc3O)CC(=O)c3cc(C)cc(N)c3O2)cc(C#N)c1=O	ZINC000587398873	IF	Annotated	Mild	
COCCn1cc([C@]2(c3ccccc3O)CC(=O)c3cc(C)cc(N)c3O2)cc(C#N)c1=O	ZINC000587398874	IF	Annotated	Mild	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCOCC1	ZINC000587398945	IF	Annotated	Anodyne	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCOCC1	ZINC000587398949	IF	Annotated	Anodyne	
CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C2	ZINC000587399546	IF	Annotated	Anodyne	
CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C2	ZINC000587399554	IF	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587401450	IF	Annotated	Anodyne	
CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCOCC1	ZINC000587401642	IF	Annotated	Anodyne	
CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCOCC1	ZINC000587401643	IF	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587401773	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)NCC13CCN(C(=O)OC(C)(C)C)CC3)O2	ZINC000587402125	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)NCC13CCN(C(=O)OC(C)(C)C)CC3)O2	ZINC000587402126	IF	Annotated	Anodyne	
COc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCCN1CCN(C)CC1	ZINC000587402373	IF	Annotated	Anodyne	
COc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCCN1CCN(C)CC1	ZINC000587402374	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)O2	ZINC000587403877	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)O2	ZINC000587403878	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000587407739	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000587407741	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000587407742	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000587407743	IF	Annotated	Anodyne	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587408076	IF	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587408077	IF	Annotated	Anodyne	
CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587408363	IF	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587408365	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)O2	ZINC000587408797	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)O2	ZINC000587408808	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)O2	ZINC000587409100	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)O2	ZINC000587409114	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1cncc(Br)c1)O2	ZINC000587409295	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1cncc(Br)c1)O2	ZINC000587409307	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC1=O)O2	ZINC000587409671	IF	Annotated	Mild	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC1=O)O2	ZINC000587409674	IF	Annotated	Mild	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC1=O)O2	ZINC000587409677	IF	Annotated	Mild	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC1=O)O2	ZINC000587409679	IF	Annotated	Mild	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)O2	ZINC000587409822	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)O2	ZINC000587409831	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)O2	ZINC000587409833	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)O2	ZINC000587409835	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21	ZINC000587409930	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21	ZINC000587409931	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)O2	ZINC000587409940	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)O2	ZINC000587409941	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC1)O2	ZINC000587410651	IF	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc(S(C)(=O)=O)nc1)O2	ZINC000587410700	IF	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc(S(C)(=O)=O)nc1)O2	ZINC000587410701	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OCC(N)=O)c(OC)c1)[C@@H](C2)C3=O	ZINC000587410925	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OCC(N)=O)c(OC)c1)[C@@H](C2)C3=O	ZINC000587410929	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)O2	ZINC000587411006	IF	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)O2	ZINC000587411009	IF	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc1)O2	ZINC000587411307	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc1)O2	ZINC000587411316	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NC[C@H]3CCCO3)cc1)O2	ZINC000587411380	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NC[C@H]3CCCO3)cc1)O2	ZINC000587411381	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(O)cc2O[C@]1(O)Cc1ccc(O)cc1	ZINC000587413502	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(O)cc2O[C@]1(O)Cc1ccc(O)cc1	ZINC000587413505	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1	ZINC000587413507	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1	ZINC000587413508	IF	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	ZINC000587413965	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	ZINC000587413966	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	ZINC000587413967	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	ZINC000587413968	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000587414012	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000587414013	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000587414016	IF	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000587414019	IF	Annotated	Clean	
COC(=O)C(=O)[C@@H](Br)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414862	IF	Annotated	Reactive	
COC(=O)C(=O)[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414863	IF	Annotated	Reactive	
COC(=O)C(=O)[C@H](Br)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414864	IF	Annotated	Reactive	
COC(=O)C(=O)[C@@H](Br)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414865	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](CBr)(CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	ZINC000587415420	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CBr)(CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	ZINC000587415421	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(Br)cc(C(=O)O)cc41)[C@@H](C2)C3=O	ZINC000587416480	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(Br)cc(C(=O)O)cc41)[C@@H](C2)C3=O	ZINC000587416481	IF	Annotated	Anodyne	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587417642	IF	Annotated	Anodyne	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587417643	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CC(=O)N(c4cccc(Cl)c4)N=C1C(=O)O)[C@@H](C2)C3=O	ZINC000587418592	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CC(=O)N(c4cccc(Cl)c4)N=C1C(=O)O)[C@@H](C2)C3=O	ZINC000587418598	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)[C@@H](C2)C3=O	ZINC000587419502	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)[C@@H](C2)C3=O	ZINC000587419520	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CNC(=O)CCC(=O)O)(c1ccccc1Cl)[C@@H](C2)C3=O	ZINC000587422782	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CNC(=O)CCC(=O)O)(c1ccccc1Cl)[C@@H](C2)C3=O	ZINC000587422785	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](c1cc(C#N)c(=O)n(C)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O	ZINC000587426183	IF	Annotated	Mild	
COc1cc2c3c(c1)O[C@@](c1cc(C#N)c(=O)n(C)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O	ZINC000587426186	IF	Annotated	Mild	
CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587426273	IF	Annotated	Anodyne	
CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587426286	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cccc(I)c41)[C@@H](C2)C3=O	ZINC000587426517	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cccc(I)c41)[C@@H](C2)C3=O	ZINC000587426520	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(I)ccc41)[C@@H](C2)C3=O	ZINC000587427675	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(I)ccc41)[C@@H](C2)C3=O	ZINC000587427676	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CNC(=O)CCC(=O)O)(c1ccc(F)cc1F)[C@@H](C2)C3=O	ZINC000587428396	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CNC(=O)CCC(=O)O)(c1ccc(F)cc1F)[C@@H](C2)C3=O	ZINC000587428398	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(I)cc41)[C@@H](C2)C3=O	ZINC000587429416	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(I)cc41)[C@@H](C2)C3=O	ZINC000587429419	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(I)cccc41)[C@@H](C2)C3=O	ZINC000587429428	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(I)cccc41)[C@@H](C2)C3=O	ZINC000587429429	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587429779	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587429782	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O	ZINC000587431121	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O	ZINC000587431122	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O	ZINC000587431123	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O	ZINC000587431124	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	ZINC000587431487	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@H](c1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	ZINC000587431489	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	ZINC000587431490	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1)[C@@H](C2)C3=O	ZINC000587431492	IF	Annotated	Bother	
COc1cc2c3c(c1)OC1(c4c(O)ccc(N)c4C(=O)c4c(N)ccc(O)c41)[C@@H](C2)C3=O	ZINC000587431945	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])cc(OC)c1O[C@@H](C)C(=O)O)[C@@H](C2)C3=O	ZINC000587433102	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])cc(OC)c1O[C@H](C)C(=O)O)[C@@H](C2)C3=O	ZINC000587433103	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])cc(OC)c1O[C@H](C)C(=O)O)[C@@H](C2)C3=O	ZINC000587433104	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])cc(OC)c1O[C@@H](C)C(=O)O)[C@@H](C2)C3=O	ZINC000587433105	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@H](c1cn(C)nc1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	ZINC000587433625	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cn(C)nc1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	ZINC000587433626	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587433633	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587433634	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587433635	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587433636	IF	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(c4c(N)ccc(O)c4C(=O)c4c(O)ccc(N)c41)[C@@H](C2)C3=O	ZINC000587434339	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(C4CC4)C(=O)c4cc(OC)cc(OC)c41)[C@@H](C2)C3=O	ZINC000587434620	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)N(C4CC4)C(=O)c4cc(OC)cc(OC)c41)[C@@H](C2)C3=O	ZINC000587434766	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O	ZINC000587435253	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O	ZINC000587435255	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O	ZINC000587435257	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O	ZINC000587435259	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587435297	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587435301	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587435303	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587435305	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C(=O)c1cccc(C)n1)(c1ccc4ncnn4c1)[C@@H](C2)C3=O	ZINC000587435626	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C(=O)c1cccc(C)n1)(c1ccc4ncnn4c1)[C@@H](C2)C3=O	ZINC000587435628	IF	Annotated	Anodyne	
COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C	ZINC000587436947	IF	Annotated	Anodyne	
COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C	ZINC000587436948	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)[C@@H](C2)C3=O	ZINC000587438743	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)[C@@H](C2)C3=O	ZINC000587438745	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O	ZINC000587439041	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O	ZINC000587439049	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O	ZINC000587439056	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O	ZINC000587439061	IF	Annotated	Anodyne	
COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587441677	IF	Annotated	Anodyne	
COC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587441680	IF	Annotated	Anodyne	
COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444115	IF	Annotated	Anodyne	
COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444120	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cccc(OC)c1OCCN1CCOCC1)[C@@H](C2)C3=O	ZINC000587444313	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cccc(OC)c1OCCN1CCOCC1)[C@@H](C2)C3=O	ZINC000587444315	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587444465	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587444466	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587444467	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587444468	IF	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444580	IF	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444582	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)N4CCOCC4)c4ccccc14)[C@@H](C2)C3=O	ZINC000587444861	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)N4CCOCC4)c4ccccc14)[C@@H](C2)C3=O	ZINC000587444862	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CC(=O)NCC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O	ZINC000587444863	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CC(=O)NCC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O	ZINC000587444864	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CCl)(c1ccc(CCNS(C)(=O)=O)cc1)[C@@H](C2)C3=O	ZINC000587447522	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](CCl)(c1ccc(CCNS(C)(=O)=O)cc1)[C@@H](C2)C3=O	ZINC000587447523	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(C(=[N+]=[N-])C=Cc4c1cccc4S(=O)(=O)Cl)[C@@H](C2)C3=O	ZINC000587447680	IF	Annotated	Unstable	
COc1cc2c3c(c1)O[C@]1(C(=[N+]=[N-])C=Cc4c1cccc4S(=O)(=O)Cl)[C@@H](C2)C3=O	ZINC000587447681	IF	Annotated	Unstable	
COc1cc2c3c(c1)O[C@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)[C@@H](C2)C3=O	ZINC000587447684	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)[C@@H](C2)C3=O	ZINC000587447685	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)[C@@H](C2)C3=O	ZINC000587447698	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)[C@@H](C2)C3=O	ZINC000587447699	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)[C@@H](C2)C3=O	ZINC000587447913	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)[C@@H](C2)C3=O	ZINC000587447914	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@H]4CN(S(=O)(=O)c5ccc(C)cc5)C[C@@H]41)[C@@H](C2)C3=O	ZINC000587447922	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(S(=O)(=O)c5ccc(C)cc5)C[C@@H]41)[C@@H](C2)C3=O	ZINC000587447924	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(S(=O)(=O)c5ccc(C)cc5)C[C@H]41)[C@@H](C2)C3=O	ZINC000587447925	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C[C@H]4CN(S(=O)(=O)c5ccc(C)cc5)C[C@H]41)[C@@H](C2)C3=O	ZINC000587447926	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(c4c(O)cc(O)cc4O[C@]1(O)Cc1ccc(O)cc1)[C@@H](C2)C3=O	ZINC000587448012	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(c4c(O)cc(O)cc4O[C@@]1(O)Cc1ccc(O)cc1)[C@@H](C2)C3=O	ZINC000587448016	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(O)cc4O[C@@]1(O)Cc1ccc(O)cc1)[C@@H](C2)C3=O	ZINC000587448020	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(O)cc4O[C@]1(O)Cc1ccc(O)cc1)[C@@H](C2)C3=O	ZINC000587448024	IF	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC1)[C@@H](C2)C3=O	ZINC000587448701	IF	Annotated	Bother	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1)[C@@H](C2)C3=O	ZINC000587448885	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(C[S@](=O)CC(=O)O)c1)[C@@H](C2)C3=O	ZINC000587448886	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1)[C@@H](C2)C3=O	ZINC000587448887	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(C[S@](=O)CC(=O)O)c1)[C@@H](C2)C3=O	ZINC000587448888	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(c4ccc(O)c(O)c4C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	ZINC000587449369	IF	Annotated	Clean	
COc1cc2c3c(c1)O[C@@]1(c4ccc(O)c(O)c4C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	ZINC000587449382	IF	Annotated	Clean	
COc1cc2c3c(c1)O[C@@]1(c4cccc(O)c4C(=O)c4c(O)cc(CO)cc41)[C@@H](C2)C3=O	ZINC000587449469	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(c4cccc(O)c4C(=O)c4c(O)cc(CO)cc41)[C@@H](C2)C3=O	ZINC000587449475	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)[C@@H](C2)C3=O	ZINC000587449581	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)[C@@H](C2)C3=O	ZINC000587449592	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)c(C)nn4[C@@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O	ZINC000587449833	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)c(C)nn4[C@@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O	ZINC000587449836	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)c(C)nn4[C@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O	ZINC000587449837	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)c(C)nn4[C@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O	ZINC000587449838	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(c4c(O)cccc4C(=O)c4cc(CO)cc(O)c41)[C@@H](C2)C3=O	ZINC000587449935	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(c4c(O)cccc4C(=O)c4cc(CO)cc(O)c41)[C@@H](C2)C3=O	ZINC000587449936	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1c(N4CCSCC4)nc4ccccn4c1=O)[C@@H](C2)C3=O	ZINC000587449971	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1c(N4CCSCC4)nc4ccccn4c1=O)[C@@H](C2)C3=O	ZINC000587449978	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc1)[C@@H](C2)C3=O	ZINC000587450077	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NC[C@H]4CCCO4)cc1)[C@@H](C2)C3=O	ZINC000587450089	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NC[C@H]4CCCO4)cc1)[C@@H](C2)C3=O	ZINC000587450091	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc1)[C@@H](C2)C3=O	ZINC000587450093	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CS(C)(=O)=O)(c1cncc(Br)c1)[C@@H](C2)C3=O	ZINC000587450095	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CS(C)(=O)=O)(c1cncc(Br)c1)[C@@H](C2)C3=O	ZINC000587450096	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=[N+]=[N-])C=C(S(=O)(=O)Cl)c4ccccc41)[C@@H](C2)C3=O	ZINC000587450716	IF	Annotated	Unstable	
COc1cc2c3c(c1)O[C@]1(C(=[N+]=[N-])C=C(S(=O)(=O)Cl)c4ccccc41)[C@@H](C2)C3=O	ZINC000587450719	IF	Annotated	Unstable	
COc1cc2c3c(c1)O[C@](CCl)(c1ccc4c(c1)CCN4S(C)(=O)=O)[C@@H](C2)C3=O	ZINC000587450720	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](CCl)(c1ccc4c(c1)CCN4S(C)(=O)=O)[C@@H](C2)C3=O	ZINC000587450722	IF	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@](C(=O)OC)([C@@H](Br)CC(=O)OC)CC2=O	ZINC000587451254	IF	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@](C(=O)OC)([C@H](Br)CC(=O)OC)CC2=O	ZINC000587451257	IF	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@](C(=O)OC)([C@@H](Br)CC(=O)OC)CC2=O	ZINC000587451258	IF	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@](C(=O)OC)([C@H](Br)CC(=O)OC)CC2=O	ZINC000587451259	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CBr)(c1ccc(S(C)(=O)=O)nc1)[C@@H](C2)C3=O	ZINC000587451429	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(S(C)(=O)=O)nc1)[C@@H](C2)C3=O	ZINC000587451435	IF	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(c4c(ccc(O)c4O)C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	ZINC000587453240	IF	Annotated	Clean	
COc1cc2c3c(c1)O[C@]1(c4c(ccc(O)c4O)C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	ZINC000587453243	IF	Annotated	Clean	
COc1cc2c3c(c1)O[C@@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)[C@@H](C2)C3=O	ZINC000587453326	IF	Annotated	Clean	
COc1cc2c3c(c1)O[C@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)[C@@H](C2)C3=O	ZINC000587453347	IF	Annotated	Clean	
COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454223	IF	Annotated	Anodyne	
COC(=O)[C@H]1C(=O)N(C(C)C)c2sccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454225	IF	Annotated	Anodyne	
COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454227	IF	Annotated	Anodyne	
COC(=O)[C@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454229	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@H]1[C@H](OC(=O)c4ccccc4)C[C@@H]4OC(=O)C[C@@H]41)[C@@H](C2)C3=O	ZINC000587454921	IF	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@H]1[C@H](OC(=O)c4ccccc4)C[C@@H]4OC(=O)C[C@@H]41)[C@@H](C2)C3=O	ZINC000587454923	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)CC2=O	ZINC000587464339	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)CC2=O	ZINC000587464340	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(=O)c2cc(OC)cc(OC)c21	ZINC000587474007	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(=O)c2cc(OC)cc(OC)c21	ZINC000587474010	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O	ZINC000587474114	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)([C@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O	ZINC000587474115	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O	ZINC000587474116	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O	ZINC000587474117	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NCC13CN(C(=O)OC(C)(C)C)C3)CC2=O	ZINC000587474808	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC(=O)NCC13CN(C(=O)OC(C)(C)C)C3)CC2=O	ZINC000587474811	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OCC)C(=O)C[C@H]1C(=O)OCC	ZINC000587476662	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OCC)C(=O)C[C@@H]1C(=O)OCC	ZINC000587476667	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OCC)C(=O)C[C@@H]1C(=O)OCC	ZINC000587476668	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OCC)C(=O)C[C@H]1C(=O)OCC	ZINC000587476669	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(Cn1nnc(C(=O)OCC)c1C(=O)OCC)CC2=O	ZINC000587480874	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(Cn1nnc(C(=O)OCC)c1C(=O)OCC)CC2=O	ZINC000587480885	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC1)CC2=O	ZINC000587481458	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](c1c(N3CCOCC3)nc3ccccn3c1=O)CC2=O	ZINC000587483430	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCOCC3)nc3ccccn3c1=O)CC2=O	ZINC000587483448	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)CC2=O	ZINC000587483939	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)CC2=O	ZINC000587483940	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O	ZINC000587483962	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O	ZINC000587483968	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)CC2=O	ZINC000587483972	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)CC2=O	ZINC000587483973	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)NCCC(=O)O)c1)CC2=O	ZINC000587483978	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)NCCC(=O)O)c1)CC2=O	ZINC000587483979	IF	Annotated	Anodyne	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21	ZINC000587484913	IF	Annotated	Mild	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21	ZINC000587484919	IF	Annotated	Mild	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21	ZINC000587484921	IF	Annotated	Mild	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21	ZINC000587484923	IF	Annotated	Mild	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)CC2=O	ZINC000587487415	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)CC2=O	ZINC000587487421	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O	ZINC000587488819	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)CC2=O	ZINC000587488823	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O	ZINC000587488825	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)CC2=O	ZINC000587488828	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)CC2=O	ZINC000587488868	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)CC2=O	ZINC000587488869	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)CC2=O	ZINC000587489083	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)CC2=O	ZINC000587489085	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2ccc(OC)cc2)N=C1C(=O)O	ZINC000587489313	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2ccc(OC)cc2)N=C1C(=O)O	ZINC000587489314	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)N3CCN(C)CC3)cc1)CC2=O	ZINC000587493619	IF	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)N3CCN(C)CC3)cc1)CC2=O	ZINC000587493623	IF	Annotated	Anodyne	
COC(=O)C[C@@H](Br)[C@]1(C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587498534	IF	Annotated	Reactive	
COC(=O)C[C@@H](Br)[C@@]1(C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587498553	IF	Annotated	Reactive	
COC(=O)C[C@H](Br)[C@@]1(C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587498555	IF	Annotated	Reactive	
COC(=O)C[C@H](Br)[C@]1(C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587498556	IF	Annotated	Reactive	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587517142	IF	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587517143	IF	Annotated	Anodyne	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587517144	IF	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587517145	IF	Annotated	Anodyne	
CCOC(=O)c1nnn(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OCC	ZINC000587517626	IF	Annotated	Anodyne	
CCOC(=O)c1nnn(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OCC	ZINC000587517627	IF	Annotated	Anodyne	
CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587518428	IF	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc3[C@]12O	ZINC000587518429	IF	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc3[C@@]12O	ZINC000587518430	IF	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc3[C@]12O	ZINC000587518431	IF	Annotated	Anodyne	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21	ZINC000587519276	IF	Annotated	Mild	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21	ZINC000587519277	IF	Annotated	Mild	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21	ZINC000587519278	IF	Annotated	Mild	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21	ZINC000587519279	IF	Annotated	Mild	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587524415	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)OCC)CC1=O	ZINC000587524419	IF	Annotated	Anodyne	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587524421	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)OCC)CC1=O	ZINC000587524423	IF	Annotated	Anodyne	
CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587530280	IF	Annotated	Anodyne	
CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587530300	IF	Annotated	Anodyne	
CN1[C@H](C(=O)O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	ZINC000587531122	IF	Annotated	Anodyne	
CN1[C@H](C(=O)O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	ZINC000587531126	IF	Annotated	Anodyne	
CN1[C@@H](C(=O)O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	ZINC000587531129	IF	Annotated	Anodyne	
CN1[C@@H](C(=O)O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	ZINC000587531131	IF	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587531605	IF	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccsc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587531611	IF	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587531613	IF	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587531615	IF	Annotated	Anodyne	
CS(=O)(=O)N(c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)S(C)(=O)=O	ZINC000587532016	IF	Annotated	Anodyne	
CS(=O)(=O)N(c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)S(C)(=O)=O	ZINC000587532019	IF	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587532710	IF	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587532713	IF	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587532714	IF	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587532715	IF	Annotated	Anodyne	
C[C@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587532814	IF	Annotated	Anodyne	
C[C@@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587532816	IF	Annotated	Anodyne	
C[C@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587534317	IF	Annotated	Anodyne	
C[C@@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587534318	IF	Annotated	Anodyne	
Nc1nccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587537273	IF	Annotated	Reactive	
Nc1nccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587537274	IF	Annotated	Reactive	
Nc1nccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587537276	IF	Annotated	Reactive	
Nc1nccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587537277	IF	Annotated	Reactive	
CCOC(=O)[C@H](Cl)[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587545149	IF	Annotated	Reactive	
CCOC(=O)[C@H](Cl)[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587545156	IF	Annotated	Reactive	
CCOC(=O)[C@H](Cl)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587545157	IF	Annotated	Reactive	
CCOC(=O)[C@H](Cl)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587545158	IF	Annotated	Reactive	
CCOC(=O)C1CCN(c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2[N+](=O)[O-])CC1	ZINC000587553060	IF	Annotated	Bother	
O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587553589	IF	Annotated	Anodyne	
O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587553591	IF	Annotated	Anodyne	
COC1CC(C)(C)N(CCOC(=O)CCc2ccc3c(O)nc(O)nc3n2)C(C)(C)C1	ZINC000587557278	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OC(C)(C)C	ZINC000587558381	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OC(C)(C)C	ZINC000587558386	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OC(C)(C)C	ZINC000587558387	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OC(C)(C)C	ZINC000587558388	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc(C2=C(Br)c3nc4nc(O)nc(O)c4cc3C2)cc1	ZINC000587562694	IF	Annotated	Anodyne	
O=C(O)COCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	ZINC000587562907	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](c1ccccc1)[C@@H](O)c1ccc2c(O)nc(O)nc2n1	ZINC000587562911	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](c1ccccc1)[C@H](O)c1ccc2c(O)nc(O)nc2n1	ZINC000587562912	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](O)c1ccc2c(O)nc(O)nc2n1	ZINC000587562914	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](O)c1ccc2c(O)nc(O)nc2n1	ZINC000587562916	IF	Annotated	Anodyne	
O=C1Oc2c(O)cccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563022	IF	Annotated	Anodyne	
O=C1Oc2c(O)cccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563026	IF	Annotated	Anodyne	
O=C1Oc2c(O)cccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563027	IF	Annotated	Anodyne	
O=C1Oc2c(O)cccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563028	IF	Annotated	Anodyne	
O=C1Oc2ccc(O)cc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563386	IF	Annotated	Anodyne	
O=C1Oc2ccc(O)cc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563387	IF	Annotated	Anodyne	
O=C1Oc2ccc(O)cc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563389	IF	Annotated	Anodyne	
O=C1Oc2ccc(O)cc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587563390	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1	ZINC000587563441	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1	ZINC000587563443	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1	ZINC000587563574	IF	Annotated	Anodyne	
O=C1Oc2ccccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1	ZINC000587563575	IF	Annotated	Anodyne	
O=C1Oc2cc(O)ccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587564056	IF	Annotated	Anodyne	
O=C1Oc2cc(O)ccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587564057	IF	Annotated	Anodyne	
O=C1Oc2cc(O)ccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587564058	IF	Annotated	Anodyne	
O=C1Oc2cc(O)ccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587564059	IF	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000587566801	IF	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587568112	IF	Annotated	Anodyne	
CCOC(=O)CN(C)c1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587569487	IF	Annotated	Anodyne	
CCOC(=O)CN(C)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587569493	IF	Annotated	Anodyne	
CCOC(=O)CN(C)c1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587569494	IF	Annotated	Anodyne	
CCOC(=O)CN(C)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587569496	IF	Annotated	Anodyne	
CCOC(=O)C(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587569942	IF	Annotated	Anodyne	
CCOC(=O)C(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587569943	IF	Annotated	Anodyne	
CCOC(=O)C(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587569945	IF	Annotated	Anodyne	
CCOC(=O)C(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587569947	IF	Annotated	Anodyne	
CN(C)/C=C/[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587572806	IF	Annotated	Bother	
CN(C)/C=C\[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587572816	IF	Annotated	Bother	
CN(C)/C=C\[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587572819	IF	Annotated	Bother	
CN(C)/C=C/[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587572822	IF	Annotated	Bother	
CN1C(=O)[C@H]([N+](=O)[O-])[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	ZINC000587578389	IF	Annotated	Mild	
CN1C(=O)[C@H]([N+](=O)[O-])[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	ZINC000587578397	IF	Annotated	Mild	
CN1C(=O)[C@H]([N+](=O)[O-])[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	ZINC000587578401	IF	Annotated	Mild	
CN1C(=O)[C@H]([N+](=O)[O-])[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	ZINC000587578404	IF	Annotated	Mild	
COC(=O)c1n[nH]c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587578838	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587578842	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587578844	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587578846	IF	Annotated	Anodyne	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587579625	IF	Annotated	Anodyne	
CCn1ccc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587579626	IF	Annotated	Anodyne	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587579627	IF	Annotated	Anodyne	
CCn1ccc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587579628	IF	Annotated	Anodyne	
COC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	ZINC000587579878	IF	Annotated	Anodyne	
COC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	ZINC000587579879	IF	Annotated	Anodyne	
COC(=O)C1CCN(C(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	ZINC000587579880	IF	Annotated	Anodyne	
COC(=O)C1CCN(C(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	ZINC000587579881	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587579942	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587579961	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587579963	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587579965	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587581118	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587581120	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587581121	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587581122	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587582050	IF	Annotated	Anodyne	
CCn1cc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587582051	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587582052	IF	Annotated	Anodyne	
CCn1cc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587582053	IF	Annotated	Anodyne	
CCn1cc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587582572	IF	Annotated	Anodyne	
CCn1cc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587582573	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587582574	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587582575	IF	Annotated	Anodyne	
O=C(O)CCCC(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587582686	IF	Annotated	Anodyne	
O=C(O)CCCC(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587582687	IF	Annotated	Anodyne	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587583037	IF	Annotated	Anodyne	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587583038	IF	Annotated	Anodyne	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587583039	IF	Annotated	Anodyne	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587583040	IF	Annotated	Anodyne	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587584010	IF	Annotated	Anodyne	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587584011	IF	Annotated	Anodyne	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587584012	IF	Annotated	Anodyne	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587584013	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587592639	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587592642	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587592644	IF	Annotated	Anodyne	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587592646	IF	Annotated	Anodyne	
CCOC(=O)C1(C(=O)OCC)CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587594775	IF	Annotated	Anodyne	
CCOC(=O)C1(C(=O)OCC)CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587594776	IF	Annotated	Anodyne	
COc1nc(N)nc(N2CCCC2)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587596211	IF	Annotated	Anodyne	
COc1nc(N)nc(N2CCCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587596212	IF	Annotated	Anodyne	
COc1nc(N)nc(N2CCCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587596213	IF	Annotated	Anodyne	
COc1nc(N)nc(N2CCCC2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587596215	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587596891	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587596893	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587596895	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587596897	IF	Annotated	Anodyne	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587598924	IF	Annotated	Anodyne	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587598933	IF	Annotated	Anodyne	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587598935	IF	Annotated	Anodyne	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587598938	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1CCN(S(=O)(=O)C2CC2)CC1	ZINC000587605084	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C1CCN(S(=O)(=O)C2CC2)CC1	ZINC000587605088	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1CCN(S(=O)(=O)C2CC2)CC1	ZINC000587605089	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1CCN(S(=O)(=O)C2CC2)CC1	ZINC000587605090	IF	Annotated	Anodyne	
CS(=O)(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587606565	IF	Annotated	Anodyne	
CS(=O)(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587606568	IF	Annotated	Anodyne	
CS(=O)(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587606569	IF	Annotated	Anodyne	
CS(=O)(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587606570	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587607178	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587607179	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587607180	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587607181	IF	Annotated	Anodyne	
Cc1cccc([C@@]2(CS(C)(=O)=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587608180	IF	Annotated	Anodyne	
Cc1cccc([C@]2(CS(C)(=O)=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587608181	IF	Annotated	Anodyne	
Cc1cccc([C@@]2(CS(C)(=O)=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587608182	IF	Annotated	Anodyne	
Cc1cccc([C@]2(CS(C)(=O)=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587608183	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc([C@@]2(CO)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	ZINC000587608386	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc([C@]2(CO)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	ZINC000587608394	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc([C@@]2(CO)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	ZINC000587608396	IF	Annotated	Anodyne	
CS(=O)(=O)c1ccc([C@]2(CO)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	ZINC000587608397	IF	Annotated	Anodyne	
C[C@]1(n2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1	ZINC000587612013	IF	Annotated	Anodyne	
C[C@]1(n2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1	ZINC000587612018	IF	Annotated	Anodyne	
C[C@]1(n2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1	ZINC000587612020	IF	Annotated	Anodyne	
C[C@]1(n2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1	ZINC000587612022	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587613384	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587613388	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587613389	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587613390	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn([C@H]2CCS(=O)(=O)C2)c1	ZINC000587615130	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn([C@@H]2CCS(=O)(=O)C2)c1	ZINC000587615131	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn([C@H]2CCS(=O)(=O)C2)c1	ZINC000587615132	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn([C@@H]2CCS(=O)(=O)C2)c1	ZINC000587615133	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@@H]2N1CCS(=O)(=O)CC1	ZINC000587615417	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@H]2N1CCS(=O)(=O)CC1	ZINC000587615424	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@@H]2N1CCS(=O)(=O)CC1	ZINC000587615426	IF	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@H]2N1CCS(=O)(=O)CC1	ZINC000587615429	IF	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ncnn3C)c(C)c2c1	ZINC000587620724	IF	Annotated	Bother	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cn3cncn3)c(C)c2c1	ZINC000587621140	IF	Annotated	Bother	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N(C)CCO)c2c1	ZINC000587621274	IF	Annotated	Bother	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)N(C)C)c2c1	ZINC000587621493	IF	Annotated	Bother	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cn3cncn3)c2c1	ZINC000587621595	IF	Annotated	Bother	
Cc1cc(Cl)cc2c(-n3c(=O)n(C)c(=O)n(C)c3=O)c(-c3ccc4c(c3)CCC4)[nH]c12	ZINC000587627026	IF	Annotated	Anodyne	
Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cc(Cl)c(F)cc23)c1=O	ZINC000587631391	IF	Annotated	Anodyne	
Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3ccc(F)c(Cl)c23)c1=O	ZINC000587632194	IF	Annotated	Anodyne	
COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cc(F)ccc23)c1C(=O)OC	ZINC000587635859	IF	Annotated	Anodyne	
COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cccc(F)c23)c1C(=O)OC	ZINC000587636142	IF	Annotated	Anodyne	
CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2c(C(=O)O)cccc12	ZINC000587638287	IF	Annotated	Anodyne	
COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c(C(=O)O)cccc23)c1C(=O)OC	ZINC000587638502	IF	Annotated	Anodyne	
CCOC(=O)Cc1[nH]c2c(C(=O)O)cccc2c1OCCN1C(=O)c2ccccc2C1=O	ZINC000587638991	IF	Annotated	Anodyne	
COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)OC	ZINC000587647963	IF	Annotated	Mild	
CCOC(=O)Cc1[nH]c2cccc([N+](=O)[O-])c2c1OCCN1C(=O)c2ccccc2C1=O	ZINC000587648542	IF	Annotated	Bother	
CCOC(=O)C(C(=O)OCC)c1[nH]c2ccc(S(C)(=O)=O)cc2c1CC(F)(F)F	ZINC000587648762	IF	Annotated	Anodyne	
CCOC(=O)C(=O)c1c(-c2cc(C)cc([N+](=O)[O-])c2O)[nH]c2ccc(S(C)(=O)=O)cc12	ZINC000587650812	IF	Annotated	Bother	
O=C(c1[nH]nc(Br)c1Br)n1ncc2ccc(Cl)cc2c1=O	ZINC000587651272	IF	Annotated	Anodyne	
O=C(c1nc(-c2cn(-c3cccc(F)c3)nn2)no1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587652147	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)c([N+](=O)[O-])c1	ZINC000587653433	IF	Annotated	Bother	
O=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587653460	IF	Annotated	Bother	
CCn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1cc(C)n(C)n1	ZINC000587653985	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1ncc2ccc(Cl)cc2c1=O	ZINC000587654060	IF	Annotated	Bother	
O=C(OCc1ccccc1)N1CCO[C@@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1	ZINC000587654520	IF	Annotated	Anodyne	
O=C(OCc1ccccc1)N1CCO[C@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1	ZINC000587654521	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)n1ncc2ccc(Cl)cc2c1=O	ZINC000587655225	IF	Annotated	Anodyne	
Cc1nn(C)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1[N+](=O)[O-]	ZINC000587655856	IF	Annotated	Bother	
Cc1c([N+](=O)[O-])c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nn1C	ZINC000587655865	IF	Annotated	Bother	
O=C(c1ccn(Cn2cccn2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	ZINC000587656308	IF	Annotated	Anodyne	
O=C(CCn1cnc([N+](=O)[O-])n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	ZINC000587656695	IF	Annotated	Bother	
Nc1nc(-c2ccccn2)nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1	ZINC000587657493	IF	Annotated	Anodyne	
COc1nn(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1[N+](=O)[O-]	ZINC000587657501	IF	Annotated	Bother	
NNC(=O)c1cc(Cl)cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1	ZINC000587657748	IF	Annotated	Reactive	
CS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1	ZINC000587658457	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1	ZINC000587658512	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1	ZINC000587658514	IF	Annotated	Anodyne	
C=C1C=C(C)N2N=C(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)NC2=N1	ZINC000587658847	IF	Annotated	Anodyne	
CC1(C)NC(=O)N(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1=O	ZINC000587658934	IF	Annotated	Anodyne	
NNC(=O)CCSSCCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587660409	IF	Annotated	Reactive	
CS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1	ZINC000587660424	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1	ZINC000587660425	IF	Annotated	Anodyne	
CCS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1	ZINC000587661235	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1	ZINC000587661354	IF	Annotated	Anodyne	
CN1CC(=O)N(CCCCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1=O	ZINC000587661448	IF	Annotated	Anodyne	
O=C(Cn1c(O)nc2ccccc2c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587662144	IF	Annotated	Anodyne	
CCS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1	ZINC000587662148	IF	Annotated	Anodyne	
CCS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1	ZINC000587662150	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c([N+](=O)[O-])c1	ZINC000587662234	IF	Annotated	Bother	
CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(NN)n3)c(=O)c3ccccc23)c(O)c1	ZINC000587664191	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)Nc3noc(C)n3)c(=O)c3ccccc23)c(O)c1	ZINC000587664308	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(-c3cccc(C(=O)NN)n3)c(=O)c3ccccc23)c(O)c1	ZINC000587665029	IF	Annotated	Reactive	
CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(O)nn3)c(=O)c3ccccc23)c(O)c1	ZINC000587665095	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc(NN)c3)c(=O)c3ccccc23)c(O)c1	ZINC000587665172	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(-c3cc(C(=O)NN)ccn3)c(=O)c3ccccc23)c(O)c1	ZINC000587665181	IF	Annotated	Reactive	
CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])n[nH]3)c(=O)c3ccccc23)c(O)c1	ZINC000587666342	IF	Annotated	Bother	
CCN(CC)c1ccc(-c2nn(C(=O)CN3CCOCC3)c(=O)c3ccccc23)c(O)c1	ZINC000587666398	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)N3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1	ZINC000587666428	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)c3c(N)cnn3C)c(=O)c3ccccc23)c(O)c1	ZINC000587666622	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)c3cnn(C)c3N)c(=O)c3ccccc23)c(O)c1	ZINC000587667060	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(-c3ncc([N+](=O)[O-])c(N)n3)c(=O)c3ccccc23)c(O)c1	ZINC000587667126	IF	Annotated	Bother	
CCN(CC)c1ccc(-c2nn(-c3nc(O)c4c[nH]nc4n3)c(=O)c3ccccc23)c(O)c1	ZINC000587667490	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1	ZINC000587667648	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)C(=O)N3CCCC3)c(=O)c3ccccc23)c(O)c1	ZINC000587667723	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)CN3CCCC3=O)c(=O)c3ccccc23)c(O)c1	ZINC000587667928	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1	ZINC000587667929	IF	Annotated	Bother	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)c(O)c1	ZINC000587667930	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)c(O)c1	ZINC000587667931	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)cc1OCC	ZINC000587668615	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)cc1OCC	ZINC000587668620	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(C(=O)c3cnn(C)c3N)c(=O)c3ccccc23)cc1OCC	ZINC000587668627	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn([C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1	ZINC000587668655	IF	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn([C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1	ZINC000587668656	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(-c3ccc(C(N)=O)nn3)c(=O)c3ccccc23)cc1OCC	ZINC000587668867	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(-c3ncc([N+](=O)[O-])c(N)n3)c(=O)c3ccccc23)cc1OCC	ZINC000587668906	IF	Annotated	Bother	
CCOc1ccc(-c2nn(-c3cc(C(=O)NN)ccn3)c(=O)c3ccccc23)cc1OCC	ZINC000587669010	IF	Annotated	Reactive	
CCOc1ccc(-c2nn(C(=O)CS(C)(=O)=O)c(=O)c3ccccc23)cc1OCC	ZINC000587669640	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(C(=O)c3c(N)cnn3C)c(=O)c3ccccc23)cc1OCC	ZINC000587669766	IF	Annotated	Anodyne	
CCOc1ccc(-c2nn(-c3cccc(C(=O)NN)n3)c(=O)c3ccccc23)cc1OCC	ZINC000587670484	IF	Annotated	Reactive	
CCN(CC)c1ccc(-c2nn(C(=S)NCCOC)c(=O)c3ccccc23)c(O)c1	ZINC000587670588	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccnc(N)n2)N1	ZINC000587673377	IF	Annotated	Reactive	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccnc(N)n2)N1	ZINC000587673378	IF	Annotated	Reactive	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccnc(N)n2)N1	ZINC000587673379	IF	Annotated	Reactive	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccnc(N)n2)N1	ZINC000587673380	IF	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccnc(N)n2)N1	ZINC000587674319	IF	Annotated	Reactive	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccnc(N)n2)N1	ZINC000587674320	IF	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccnc(N)n2)N1	ZINC000587674321	IF	Annotated	Reactive	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccnc(N)n2)N1	ZINC000587674322	IF	Annotated	Reactive	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587682989	IF	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587682991	IF	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587682994	IF	Annotated	Reactive	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587682998	IF	Annotated	Reactive	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587685162	IF	Annotated	Reactive	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587685165	IF	Annotated	Reactive	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587685168	IF	Annotated	Reactive	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(COC(=O)CCl)OCC2=O)N1	ZINC000587685171	IF	Annotated	Reactive	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587685863	IF	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587685864	IF	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587685865	IF	Annotated	Reactive	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587685867	IF	Annotated	Reactive	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587686774	IF	Annotated	Reactive	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587686776	IF	Annotated	Reactive	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587686778	IF	Annotated	Reactive	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC(COC(=O)CCl)=CC2=O)N1	ZINC000587686780	IF	Annotated	Reactive	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587702011	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587702018	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587702020	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587702023	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587704256	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587704257	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587704258	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1	ZINC000587704259	IF	Annotated	Anodyne	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587731551	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587731573	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587731574	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587731575	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587732315	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587732317	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587732319	IF	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587732320	IF	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-]	ZINC000587749206	IF	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-]	ZINC000587749207	IF	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-]	ZINC000587749208	IF	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-]	ZINC000587749209	IF	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-]	ZINC000587750415	IF	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-]	ZINC000587750416	IF	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-]	ZINC000587750417	IF	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-]	ZINC000587750418	IF	Annotated	Mild	
COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587753684	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587753699	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587753700	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587753702	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587754483	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587754509	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587754511	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587754513	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587755138	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587755140	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587755277	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587755278	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587755607	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587755611	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587755613	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587755614	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587755754	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587755755	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587755757	IF	Annotated	Anodyne	
COC(=O)c1n[nH]c(-n2cccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587755758	IF	Annotated	Anodyne	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755893	IF	Annotated	Anodyne	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755894	IF	Annotated	Anodyne	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755895	IF	Annotated	Anodyne	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755896	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587756307	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587756308	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587756309	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587756311	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587757571	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587757572	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587757573	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587757574	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587758120	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587758121	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587758122	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587758123	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587759081	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587759084	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587759086	IF	Annotated	Anodyne	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587759088	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587759475	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587759476	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587759478	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587759480	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587760158	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587760159	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587760160	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587760161	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587760226	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587760227	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587760228	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587760229	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587760250	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587760251	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587760252	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1	ZINC000587760253	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587760770	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587760771	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587760772	IF	Annotated	Anodyne	
CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587760774	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587761358	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587761360	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587761361	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587761363	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587761615	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587761616	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587761617	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587761618	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587762492	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587762493	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587762494	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587762495	IF	Annotated	Anodyne	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762728	IF	Annotated	Anodyne	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762729	IF	Annotated	Anodyne	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762730	IF	Annotated	Anodyne	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762731	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762767	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762768	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762769	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587762770	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587762805	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587762807	IF	Annotated	Anodyne	
CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587762808	IF	Annotated	Anodyne	
CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587762810	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587763926	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587763930	IF	Annotated	Anodyne	
CCn1cc([C@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587763933	IF	Annotated	Anodyne	
CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	ZINC000587763935	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587764446	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587764448	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587764450	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587764452	IF	Annotated	Anodyne	
CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587764863	IF	Annotated	Anodyne	
CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587764864	IF	Annotated	Anodyne	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587764865	IF	Annotated	Anodyne	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587764866	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587765768	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587765770	IF	Annotated	Anodyne	
COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587765771	IF	Annotated	Anodyne	
COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587765773	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766372	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766374	IF	Annotated	Anodyne	
CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766377	IF	Annotated	Anodyne	
CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766380	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766844	IF	Annotated	Anodyne	
CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766846	IF	Annotated	Anodyne	
CCn1cc([C@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766847	IF	Annotated	Anodyne	
CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587766848	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587767349	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587767352	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587767354	IF	Annotated	Anodyne	
CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	ZINC000587767355	IF	Annotated	Anodyne	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587767434	IF	Annotated	Anodyne	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587767436	IF	Annotated	Anodyne	
CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587767438	IF	Annotated	Anodyne	
CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1	ZINC000587767440	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587768048	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587768050	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587768052	IF	Annotated	Anodyne	
CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1	ZINC000587768054	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(CCN3CCOCC3)CC2)N1	ZINC000587771941	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(CCN3CCOCC3)CC2)N1	ZINC000587771944	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCN3CCOCC3)CC2)N1	ZINC000587773146	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCN3CCOCC3)CC2)N1	ZINC000587773147	IF	Annotated	Anodyne	
CCOC(=O)Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	ZINC000587777510	IF	Annotated	Anodyne	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c[nH]c(=N)[nH]c-2n1	ZINC000587788324	IF	Annotated	Anodyne	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(N)ncnc2[nH]1	ZINC000587788352	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789823	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789848	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789851	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789855	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2\NCCNC2=O)(c2ccccc2)N1	ZINC000587790508	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2/NCCNC2=O)(c2ccccc2)N1	ZINC000587790514	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2\NCCNC2=O)(c2ccccc2)N1	ZINC000587790517	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2/NCCNC2=O)(c2ccccc2)N1	ZINC000587790519	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587791095	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587791100	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587791101	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587791103	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587791106	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587791108	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587791111	IF	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587791524	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587793672	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587793674	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587793676	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1	ZINC000587793679	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2\NCCNC2=O)(c2ccccc2)N1	ZINC000587796630	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2/NCCNC2=O)(c2ccccc2)N1	ZINC000587796631	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2\NCCNC2=O)(c2ccccc2)N1	ZINC000587796632	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2/NCCNC2=O)(c2ccccc2)N1	ZINC000587796633	IF	Annotated	Anodyne	
COc1ccc([C@@]2(C(O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC	ZINC000587807045	IF	Annotated	Anodyne	
COc1ccc([C@]2(C(O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC	ZINC000587807053	IF	Annotated	Anodyne	
COc1ccc([C@@]2(C(O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC	ZINC000587807056	IF	Annotated	Anodyne	
COc1ccc([C@]2(C(O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC	ZINC000587807059	IF	Annotated	Anodyne	
CC(=O)C(OO[C@H](C(C)=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)C(C)=O	ZINC000587810513	IF	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)=O	ZINC000587810539	IF	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)C(C)=O	ZINC000587810543	IF	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)=O	ZINC000587810545	IF	Annotated	Reactive	
COc1ccc([C@@]2(C(O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC	ZINC000587810883	IF	Annotated	Anodyne	
COc1ccc([C@]2(C(O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC	ZINC000587810885	IF	Annotated	Anodyne	
COc1ccc([C@@]2(C(O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC	ZINC000587810887	IF	Annotated	Anodyne	
COc1ccc([C@]2(C(O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC	ZINC000587810888	IF	Annotated	Anodyne	
CC(=O)C(OO[C@H](C(C)=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)C(C)=O	ZINC000587811655	IF	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)=O	ZINC000587811657	IF	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)C(C)=O	ZINC000587811659	IF	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)=O	ZINC000587811661	IF	Annotated	Reactive	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587824917	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587824918	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587824919	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587824920	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587826291	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587826292	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587826293	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587826294	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587827026	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587827027	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587827028	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1	ZINC000587827029	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587828489	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587828490	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587828492	IF	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587828493	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587839837	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587839842	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587839844	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587839846	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587840462	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587840463	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587840464	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587840465	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587841019	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587841021	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587841023	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNS(C)(=O)=O)(c2ccccc2)N1	ZINC000587841024	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587842886	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587842887	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587842888	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587842889	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587842935	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587842936	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587842938	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1	ZINC000587842940	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587843676	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587843680	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587843682	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587843683	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587843955	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587843961	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587843962	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587843966	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587844078	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587844079	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587844080	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1	ZINC000587844081	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587846348	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587846350	IF	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587846351	IF	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587846352	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587847110	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587847112	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587847339	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1	ZINC000587847340	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587847399	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587847400	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587847401	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1	ZINC000587847402	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587848696	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587848697	IF	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587848698	IF	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1	ZINC000587848699	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587850298	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587850308	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587850310	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587850311	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587852174	IF	Annotated	Anodyne	
CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587852178	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587852383	IF	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587852385	IF	Annotated	Anodyne	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1ncn2nccc2c1=O	ZINC000587859714	IF	Annotated	Anodyne	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CN(S(C)(=O)=O)CCO1	ZINC000587860184	IF	Annotated	Anodyne	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CN(S(C)(=O)=O)CCO1	ZINC000587860188	IF	Annotated	Anodyne	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN1CCS(=O)(=O)CC1	ZINC000587861236	IF	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(Cl)cc(C(=O)NN)n1	ZINC000587861665	IF	Annotated	Reactive	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nnc(O)nc1O	ZINC000587863401	IF	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(S(N)(=O)=O)cc1	ZINC000587863406	IF	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccnc2c1c(=O)n(C)c(=O)n2C	ZINC000587863710	IF	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CSc1nnc(O)nc1O	ZINC000587866536	IF	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1cnc2c(cnn2C)c1=O	ZINC000587866553	IF	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1ncn2nccc2c1=O	ZINC000587866751	IF	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccnc2c1c(=O)n(C)c(=O)n2C	ZINC000587866769	IF	Annotated	Anodyne	
COCCn1ncc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c(Cl)c1=O	ZINC000587867655	IF	Annotated	Anodyne	
COc1nn(CCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1[N+](=O)[O-]	ZINC000587868232	IF	Annotated	Bother	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O	ZINC000587868245	IF	Annotated	Anodyne	
COc1nn([C@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1[N+](=O)[O-]	ZINC000587868749	IF	Annotated	Bother	
COc1nn([C@@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1[N+](=O)[O-]	ZINC000587868750	IF	Annotated	Bother	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(C)c(=O)c2ccccc12	ZINC000587869107	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[S@@](=O)Cn1cc(Cl)cn1	ZINC000587869295	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[S@](=O)Cn1cc(Cl)cn1	ZINC000587869297	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NN/C(=C\c2ccccc2)C(=O)N1	ZINC000587869490	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NN/C(=C/c2ccccc2)C(=O)N1	ZINC000587869491	IF	Annotated	Anodyne	
CCS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)CC1	ZINC000587869671	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCCN1C(=O)CN(C)C1=O	ZINC000587869881	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1csc(N2CCOCC2)n1	ZINC000587869957	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCSSCCC(=O)NN	ZINC000587870051	IF	Annotated	Reactive	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1c(O)nc2ccccc2c1=O	ZINC000587870056	IF	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(N2CCOCC2)nc1	ZINC000587870183	IF	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(C(=O)NN)c(Cl)c(N)c1Cl	ZINC000587870669	IF	Annotated	Reactive	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CS(=O)(=O)Cn1cc(Cl)cn1	ZINC000587871597	IF	Annotated	Anodyne	
O=[N+]([O-])c1ccc(-n2nc3cc2oc2ccc(F)cc32)c(S(=O)(=O)N2CCOCC2)c1	ZINC000587875298	IF	Annotated	Bother	
COC(=O)/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C(/Br)C=O	ZINC000587875616	IF	Annotated	Reactive	
COC(=O)/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C(\Br)C=O	ZINC000587875617	IF	Annotated	Reactive	
COC(=O)/C(Br)=C(\C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C=O	ZINC000587875649	IF	Annotated	Reactive	
COC(=O)/C(Br)=C(/C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C=O	ZINC000587875650	IF	Annotated	Reactive	
CCOC(=O)c1nn(C(=O)CCn2nc(C)c(Br)c2C)c(OCC)c1C#N	ZINC000587875829	IF	Annotated	Mild	
CCOC(=O)c1nn(C(=O)[C@@H](C)n2nc(C)c(Br)c2C)c(OCC)c1C#N	ZINC000587875845	IF	Annotated	Mild	
CCOC(=O)c1nn(C(=O)[C@H](C)n2nc(C)c(Br)c2C)c(OCC)c1C#N	ZINC000587875848	IF	Annotated	Mild	
CN1CCN(S(=O)(=O)c2ccc(C(=O)n3nc4cc3oc3ccc(F)cc43)cc2)CC1	ZINC000587876925	IF	Annotated	Anodyne	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c([N+](=O)[O-])c1	ZINC000587877327	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-n1cc(C(=O)O)nn1	ZINC000587878944	IF	Annotated	Mild	
C[C@@]1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NC(=O)NC1=O	ZINC000587879670	IF	Annotated	Mild	
C[C@]1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NC(=O)NC1=O	ZINC000587879671	IF	Annotated	Mild	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1N	ZINC000587880004	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(-n2cncn2)c1	ZINC000587880731	IF	Annotated	Mild	
COC(=O)c1nc(NC(C)=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587880968	IF	Annotated	Mild	
COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)nc(O)c1C#N	ZINC000587881024	IF	Annotated	Mild	
COC(=O)c1nc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	ZINC000587881361	IF	Annotated	Mild	
NNC(=O)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	ZINC000587881399	IF	Annotated	Reactive	
NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCOCC1	ZINC000587881414	IF	Annotated	Mild	
O=C(O)CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O	ZINC000587881428	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cnc1N1CCOCC1	ZINC000587881719	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CN2C(=O)COCC2=O)c1	ZINC000587881966	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2CC(=O)NC(=O)N2)c1	ZINC000587882373	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H]2CC(=O)NC(=O)N2)c1	ZINC000587882374	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2cc(C(=O)O)nn2)c1	ZINC000587882417	IF	Annotated	Mild	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cc1nn[nH]n1	ZINC000587882526	IF	Annotated	Mild	
NC(=O)N[C@H](CC(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000587882642	IF	Annotated	Mild	
NC(=O)N[C@@H](CC(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000587882643	IF	Annotated	Mild	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)N2CCOCC2)c1	ZINC000587883046	IF	Annotated	Mild	
COC(OC)C(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587883921	IF	Annotated	Mild	
NC(=O)Cn1cc(C=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	ZINC000587883929	IF	Annotated	Mild	
COCCN1C(=O)C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21	ZINC000587884122	IF	Annotated	Mild	
O=C(O)CN1C(=O)COc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	ZINC000587884301	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CN2CCNCC2)cc1	ZINC000587884405	IF	Annotated	Mild	
COCCN1C(=O)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	ZINC000587884499	IF	Annotated	Mild	
C#CCN1C(=O)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	ZINC000587884501	IF	Annotated	Mild	
C[C@@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O	ZINC000587884815	IF	Annotated	Mild	
C[C@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O	ZINC000587884817	IF	Annotated	Mild	
CCOC(=O)CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587885104	IF	Annotated	Mild	
NC(=O)N[C@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587885117	IF	Annotated	Mild	
NC(=O)N[C@@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587885118	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C1(OCCO1)C(=O)N2	ZINC000587885233	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](CO)N2CCNCC2)cc1	ZINC000587885347	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](CO)N2CCNCC2)cc1	ZINC000587885348	IF	Annotated	Mild	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(=O)OC	ZINC000587885421	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cc(C(=O)O)nn2)cc1	ZINC000587885966	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1C(=O)O)OCC(=O)N2	ZINC000587885971	IF	Annotated	Mild	
Nc1nnc2c(n1)[nH]c1ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	ZINC000587887003	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCCn2ccnc2)nc1	ZINC000587887106	IF	Annotated	Mild	
NC(=O)C1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1	ZINC000587887121	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCOCC2)nc1	ZINC000587887232	IF	Annotated	Mild	
O=C(O)CCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	ZINC000587887307	IF	Annotated	Mild	
COC(=O)c1cc(NC(C)=O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587887448	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000587887500	IF	Annotated	Mild	
COC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC(C)=O	ZINC000587887660	IF	Annotated	Mild	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(=O)N(C)OC	ZINC000587887707	IF	Annotated	Mild	
CCOC(=O)c1nn2cccnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587888042	IF	Annotated	Mild	
CCOC(=O)c1cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnn2c1	ZINC000587888328	IF	Annotated	Mild	
CCOC(=O)c1nn2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCCC2	ZINC000587888414	IF	Annotated	Mild	
N=c1c(Br)c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	ZINC000587889649	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(N3CCOCC3)nn12	ZINC000587890329	IF	Annotated	Mild	
CCOC(=O)c1nc2ncccn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587890521	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2ncnc2c(Br)n1	ZINC000587890735	IF	Annotated	Mild	
NNC(=O)c1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1	ZINC000587890922	IF	Annotated	Reactive	
CCOC(=O)c1ncc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12	ZINC000587891065	IF	Annotated	Mild	
CCOC(=O)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2n1	ZINC000587891124	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC[C@@H]1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NO1	ZINC000587891125	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC[C@H]1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NO1	ZINC000587891126	IF	Annotated	Mild	
CCOC(=O)c1cnn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12	ZINC000587891193	IF	Annotated	Mild	
CCOC(=O)c1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc2n1	ZINC000587891229	IF	Annotated	Mild	
CCOC(=O)c1cnn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc12	ZINC000587891238	IF	Annotated	Mild	
COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2c([N+](=O)[O-])cnc12	ZINC000587891321	IF	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCNC(=O)C2)c(F)c1	ZINC000587894535	IF	Annotated	Mild	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CS(N)(=O)=O)c1	ZINC000587895158	IF	Annotated	Mild	
Cc1cc(NS(N)(=O)=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587895407	IF	Annotated	Mild	
CS(=O)(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)c1	ZINC000587895416	IF	Annotated	Mild	
C#CCNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587895502	IF	Annotated	Mild	
CNS(=O)(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000587895600	IF	Annotated	Mild	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(S(N)(=O)=O)c1	ZINC000587896155	IF	Annotated	Mild	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(S(N)(=O)=O)c1C	ZINC000587896175	IF	Annotated	Mild	
COC(=O)C[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587896218	IF	Annotated	Mild	
COC(=O)C[S@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587896221	IF	Annotated	Mild	
CS(=O)(=O)c1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587896241	IF	Annotated	Mild	
CN(C)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000587896249	IF	Annotated	Mild	
CN(C)S(=O)(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587896287	IF	Annotated	Mild	
Cc1cc(S(N)(=O)=O)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587896506	IF	Annotated	Mild	
NS(=O)(=O)c1cccc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12	ZINC000587896512	IF	Annotated	Mild	
CON(C)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587896704	IF	Annotated	Mild	
Cc1ccc(CS(N)(=O)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000587896718	IF	Annotated	Mild	
CS(=O)(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1	ZINC000587896764	IF	Annotated	Mild	
Cn1nnnc1Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	ZINC000587896796	IF	Annotated	Mild	
CN(C)S(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587896814	IF	Annotated	Mild	
Nn1c(S)nnc1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587896816	IF	Annotated	Mild	
Nn1c(S)nnc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	ZINC000587896832	IF	Annotated	Mild	
CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O	ZINC000587896900	IF	Annotated	Mild	
C[C@@H]1[C@@H](N)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2S1(=O)=O	ZINC000587897120	IF	Annotated	Mild	
CNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C	ZINC000587897156	IF	Annotated	Mild	
Nn1c(S)nnc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000587897239	IF	Annotated	Mild	
CN(CC(=O)O)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	ZINC000587897824	IF	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	ZINC000587908092	IF	Annotated	Mild	
COC(=O)Cn1nc(Br)c([N+](=O)[O-])c1C#Cc1cc(Cl)ccc1OC	ZINC000587911468	IF	Annotated	Mild	
COC(=O)Cn1nc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1Br	ZINC000587911734	IF	Annotated	Mild	
CCN(c1ccc(-c2csc(-c3cccc(S(N)(=O)=O)c3)n2)cc1)S(C)(=O)=O	ZINC000587923005	IF	Annotated	Anodyne	
CN(c1ccc(-c2csc(/C(=C/c3ccccc3O)C(N)=O)n2)cc1)S(C)(=O)=O	ZINC000587923677	IF	Annotated	Anodyne	
CN(c1ccc(-c2csc(/C(=C\c3ccccc3O)C(N)=O)n2)cc1)S(C)(=O)=O	ZINC000587923678	IF	Annotated	Anodyne	
COc1ccc(CCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC	ZINC000587925942	IF	Annotated	Anodyne	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc(O)cc(C(=O)O)c2)c1OCC	ZINC000587926783	IF	Annotated	Anodyne	
COc1cc(C2(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC2)ccc1C	ZINC000587927627	IF	Annotated	Anodyne	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(O)cc(C(=O)O)c2)c1OCC	ZINC000587927757	IF	Annotated	Anodyne	
COc1ccc(/C=C\Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1	ZINC000587929046	IF	Annotated	Anodyne	
COc1ccc(/C=C/Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1	ZINC000587929047	IF	Annotated	Anodyne	
COc1ccc(CCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1	ZINC000587929662	IF	Annotated	Anodyne	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587931607	IF	Annotated	Anodyne	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587931610	IF	Annotated	Anodyne	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587931612	IF	Annotated	Anodyne	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587931615	IF	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cccc(C3=NC(C)(C)CO3)c2)c1OC	ZINC000587934948	IF	Annotated	Anodyne	
COC(=O)c1cc(-n2c(O)ccc2OCC[C@H](N)C(=O)O)c(Cl)cc1Br	ZINC000587936382	IF	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1OC	ZINC000587936904	IF	Annotated	Bother	
Cn1cc(-c2cccc(Br)c2-n2c(O)ccc2OCC[C@H](N)C(=O)O)cn1	ZINC000587936911	IF	Annotated	Anodyne	
COC(=O)c1cc(-n2c3c(c4c2OC(=O)C4)CC(=O)O3)c(Cl)cc1Br	ZINC000587937673	IF	Annotated	Anodyne	
COC(=O)c1cc(OC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OC	ZINC000587938070	IF	Annotated	Anodyne	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cccc(-c2cccc(C(=O)O)n2)c1	ZINC000587938250	IF	Annotated	Anodyne	
CCOc1cc(-n2c(O)cc([C@H](CC(=O)O)C(=O)OC)c2OC)c(Cl)cc1C(=O)O	ZINC000587939689	IF	Annotated	Anodyne	
CN(C)[C@@H](Cn1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1	ZINC000587941300	IF	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n(NCc2ccccc2Br)c1OC	ZINC000587941302	IF	Annotated	Anodyne	
CN(C)[C@@H](Cn1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1	ZINC000587941303	IF	Annotated	Anodyne	
CN(C)[C@H](Cn1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1	ZINC000587941304	IF	Annotated	Anodyne	
CN(C)[C@H](Cn1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1	ZINC000587941305	IF	Annotated	Anodyne	
N[C@@H](CCOc1ccc(O)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F)C(=O)O	ZINC000587943524	IF	Annotated	Anodyne	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc(F)c(Br)cc2F)c1OC	ZINC000587943628	IF	Annotated	Anodyne	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cc(F)c(Br)cc1F	ZINC000587943865	IF	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cc(F)c(Br)cc2F)c1OC	ZINC000587943887	IF	Annotated	Anodyne	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O	ZINC000587943996	IF	Annotated	Bother	
Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O	ZINC000587943997	IF	Annotated	Bother	
COC(=O)c1cc(OC)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OC	ZINC000587944369	IF	Annotated	Anodyne	
COC(=O)C(C(=O)OC)c1cc(OC)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OC	ZINC000587944382	IF	Annotated	Anodyne	
COC(=O)C(C(=O)OC)c1cc(OC)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OC	ZINC000587944388	IF	Annotated	Anodyne	
CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)ccc2OCC[C@H](N)C(=O)O)n1	ZINC000587944739	IF	Annotated	Anodyne	
CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)n1	ZINC000587945074	IF	Annotated	Anodyne	
CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)n1	ZINC000587945078	IF	Annotated	Anodyne	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OC	ZINC000587945249	IF	Annotated	Anodyne	
Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1nc(N2CCCCC2)ncc1F	ZINC000587945632	IF	Annotated	Bother	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OC	ZINC000587945716	IF	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OC	ZINC000587945719	IF	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OC	ZINC000587945725	IF	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OC	ZINC000587946147	IF	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OC	ZINC000587946155	IF	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1OC	ZINC000587946499	IF	Annotated	Anodyne	
O=C(c1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587951498	IF	Annotated	Anodyne	
CO[C@@H](C)COC1CCC(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1	ZINC000587952507	IF	Annotated	Anodyne	
CO[C@H](C)COC1CCC(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1	ZINC000587952508	IF	Annotated	Anodyne	
O=C(O)[C@H]1C(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@@H]1C(=O)O	ZINC000587971017	IF	Annotated	Anodyne	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	ZINC000587971018	IF	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@H]1C(=O)O	ZINC000587971019	IF	Annotated	Anodyne	
CC[N+]1=C(/C=C2\Sc3ccccc3N2C)S/C(=C\C=c2/nc3c(o2)=CC=CN3C)C1=O	ZINC000059046279	IF	Annotated	Clean	
Cc1[nH]c2ccccc2c1C1=C(C(=O)N2CCN(c3ccccc3)CC2)C(=O)N(C)C1=O	ZINC000059096078	IF	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](OC(C)=O)C=C3C(=O)OC[C@]32O)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000059110250	IF	Annotated	Anodyne	
COc1ccc([C@@H](O)[C@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc1OC	ZINC000059184936	IF	Annotated	Anodyne	
COC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1	ZINC000059205094	IF	Annotated	Anodyne	
Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2	ZINC000059223388	IF	Annotated	Anodyne	
Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCO2)CC1	ZINC000059223657	IF	Annotated	Anodyne	
CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)n1	ZINC000059255388	IF	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)NCc2nc(C3CC3)no2)c1	ZINC000059337359	IF	Annotated	Anodyne	 
Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1	ZINC000059434680	IF	Annotated	Anodyne	 
Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1	ZINC000059434681	IF	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(F)c2)C1	ZINC000059545799	IF	Annotated	Anodyne	
C=C([C@H](CC=C(C)C)O/C=C(/C)C(C)=O)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000059588426	IF	Annotated	Mild	in-vitro biogenic
CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O	ZINC000059671545	IF	Annotated	Anodyne	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O	ZINC000059671546	IF	Annotated	Anodyne	
CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O	ZINC000059671547	IF	Annotated	Anodyne	
CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]([C@H](O)C[C@H]3C[C@](O)(CO)[C@H]4CC[C@]32C4)[C@]1(C)CO	ZINC000059779141	IF	Annotated	Anodyne	 
Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1	ZINC000059796166	IF	Annotated	Anodyne	 
Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1	ZINC000059796168	IF	Annotated	Anodyne	 
CCOP(=O)(OCC)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O	ZINC000006002007	IF	Annotated	Anodyne	
CC(C)CNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	ZINC000006015113	IF	Annotated	Anodyne	 
O=C(O)CCC(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	ZINC000006017810	IF	Annotated	Bother	
COC(=O)C(C(=O)OC)[C@@H]1CC(=O)c2c(Br)sc(Br)c21	ZINC000006018904	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@H]1[C@@H](CN3C(=O)CC[C@@H]3[C@@H]1O)c1cc(OC)c(OC)cc1-2	ZINC000006041141	IF	Annotated	Anodyne	 
C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(CC)cc3)cc2c1=O	ZINC000006181202	IF	Annotated	Mild	 
O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1	ZINC000006183120	IF	Annotated	Anodyne	in-vivo
C#C/C=C(\c1ccc(S(C)(=O)=O)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	ZINC000006278116	IF	Annotated	Mild	
CC[C@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O	ZINC000006296489	IF	Annotated	Anodyne	
CCOC(=O)C1=C(NC(=O)Cn2cnc3ccccc3c2=O)Nc2ccccc2N=C1CC	ZINC000006498581	IF	Annotated	Anodyne	 
CCc1nc2ccc(C(=O)N3CCN(C)CC3)cn2c1N(CCC(C)C)CCN(C)C	ZINC000061895535	IF	Annotated	Anodyne	 
Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@](C)(C(=O)NS(=O)(=O)C2CC2)C1	ZINC000061895834	IF	Annotated	Anodyne	 
Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@](C)(C(=O)NS(=O)(=O)C2CC2)C1	ZINC000061895835	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000061896047	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000061896048	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)C1CCCCC1	ZINC000061896392	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)C1CCCCC1	ZINC000061896393	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(F)c1	ZINC000061897385	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(F)c1	ZINC000061897387	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1	ZINC000061897906	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1	ZINC000061897908	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc(C(=O)N2CCOC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1	ZINC000061902332	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc(C(=O)N2CCOC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1	ZINC000061902334	IF	Annotated	Anodyne	 
CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000061902749	IF	Annotated	Mild	 
CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000061902750	IF	Annotated	Mild	 
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc2ccccc12	ZINC000061903115	IF	Annotated	Mild	 
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc2ccccc12	ZINC000061903116	IF	Annotated	Mild	 
C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1cccc2ccccc12	ZINC000061903137	IF	Annotated	Mild	 
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1cccc2ccccc12	ZINC000061903138	IF	Annotated	Mild	 
C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1ccccc1	ZINC000061904308	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1ccccc1	ZINC000061904309	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1	ZINC000061904497	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1	ZINC000061904498	IF	Annotated	Anodyne	 
CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(CC)CCOC	ZINC000061904841	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1)c1cc([C@@H]2COCCN2C(=O)c2ccc3c(c2)CCO3)on1	ZINC000061904905	IF	Annotated	Anodyne	 
O=C(NCc1ccccc1)c1cc([C@H]2COCCN2C(=O)c2ccc3c(c2)CCO3)on1	ZINC000061904906	IF	Annotated	Anodyne	 
CCCNC(=O)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1	ZINC000061905100	IF	Annotated	Anodyne	 
CCCNC(=O)c1cc([C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1	ZINC000061905101	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C1CCCCC1	ZINC000061905232	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C1CCCCC1	ZINC000061905233	IF	Annotated	Anodyne	 
Cc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc(=O)n1Cc1ccc2c(c1)OCO2	ZINC000061906115	IF	Annotated	Bother	 
COc1cccc(CN2CC[C@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC	ZINC000061906132	IF	Annotated	Anodyne	 
COc1cccc(CN2CC[C@@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC	ZINC000061906133	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)c1ccccc1	ZINC000061906319	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)c1ccccc1	ZINC000061906320	IF	Annotated	Anodyne	 
CCc1nc2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1	ZINC000061907762	IF	Annotated	Anodyne	 
CCc1nc2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1	ZINC000061907763	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CC1	ZINC000061907806	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CC1	ZINC000061907807	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CC1CCCC1	ZINC000061908042	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CC1CCCC1	ZINC000061908043	IF	Annotated	Anodyne	 
O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)NC(c1ccccc1)c1ccccc1	ZINC000061908296	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc(NC(=O)c2ccc3sc([C@H]4C[C@H](O)[C@@H](CO)O4)nc3c2)cc1	ZINC000061908626	IF	Annotated	Anodyne	 
CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCC1=CCCCC1	ZINC000061920945	IF	Annotated	Anodyne	 
CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCC1=CCCCC1	ZINC000061920946	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccccc2)C1=O	ZINC000061921211	IF	Annotated	Anodyne	 
COc1ccc([C@H]2N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	ZINC000061921213	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccc(F)cc2)C1=O	ZINC000061921231	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccccc2)C1=O	ZINC000061921234	IF	Annotated	Anodyne	 
Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	ZINC000061921241	IF	Annotated	Anodyne	 
Cc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1	ZINC000061921246	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccc(C)cc2)C1=O	ZINC000061921256	IF	Annotated	Anodyne	 
COc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)N[C@@H]3Cc1ccccc1	ZINC000061921441	IF	Annotated	Anodyne	 
COc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)N[C@H]3Cc1ccccc1	ZINC000061921442	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)CC(C(=O)N(CC)CC)=C1C	ZINC000061921487	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N(CC)CC)=C1C	ZINC000061921488	IF	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCCCN(C)C)C1	ZINC000061921517	IF	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1	ZINC000061921519	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921972	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921973	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921988	IF	Annotated	Anodyne	 
CCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921989	IF	Annotated	Anodyne	 
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1	ZINC000061922005	IF	Annotated	Anodyne	 
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1	ZINC000061922006	IF	Annotated	Anodyne	 
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C	ZINC000061922564	IF	Annotated	Anodyne	 
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000061922781	IF	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NCc2cccs2)C1	ZINC000061922969	IF	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NCc2cccs2)C1	ZINC000061922970	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)[C@@H](CC(=O)NC3CCCC3)CC(C(=O)N(C)C)=C2C)cc1	ZINC000061923357	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)[C@H](CC(=O)NC3CCCC3)CC(C(=O)N(C)C)=C2C)cc1	ZINC000061923358	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3ccco3)CC(C(=O)N(C)C)=C2C)cc1	ZINC000061923374	IF	Annotated	Anodyne	 
COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3ccco3)CC(C(=O)N(C)C)=C2C)cc1	ZINC000061923375	IF	Annotated	Anodyne	 
CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1	ZINC000061923466	IF	Annotated	Anodyne	 
CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1	ZINC000061923468	IF	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NC2CC2)C1	ZINC000061923569	IF	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NC2CC2)C1	ZINC000061923570	IF	Annotated	Anodyne	 
CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N(C)C(C)C)ncnc32)O1	ZINC000061925544	IF	Annotated	Anodyne	 
CC(=O)NCCNC(=O)Cn1nnc(-c2ccccc2)c1COc1ccc2ccccc2c1	ZINC000061925751	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1	ZINC000061925994	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1	ZINC000061925995	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000061926620	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000061926621	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000061926662	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000061926663	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cccc(OC(F)(F)F)c2)C1	ZINC000061927036	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(OC(F)(F)F)c2)C1	ZINC000061927037	IF	Annotated	Anodyne	 
O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1	ZINC000061927188	IF	Annotated	Anodyne	 
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)N2CCOCC2)no1	ZINC000061927512	IF	Annotated	Anodyne	 
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)N2CCOCC2)no1	ZINC000061927514	IF	Annotated	Anodyne	 
O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)NC(c1ccccc1)c1ccccc1	ZINC000061928013	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1ccco1	ZINC000061928120	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1ccco1	ZINC000061928121	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000061928483	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1	ZINC000061928484	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2Br)C1	ZINC000061928663	IF	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2Br)C1	ZINC000061928664	IF	Annotated	Anodyne	 
Cc1c(C(=O)NCc2ccc(C#N)cc2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1	ZINC000061928922	IF	Annotated	Mild	 
CN(C)c1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1	ZINC000061929329	IF	Annotated	Clean	 
CN(C)c1ccc(CNC(=O)[C@]2(C)Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1	ZINC000061929332	IF	Annotated	Clean	 
COc1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cc1OC	ZINC000061930300	IF	Annotated	Anodyne	 
COc1ccc(CNC(=O)[C@]2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cc1OC	ZINC000061930301	IF	Annotated	Anodyne	 
C[C@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCN1Cc1ccccc1OC(F)F	ZINC000061930318	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCN1Cc1ccccc1OC(F)F	ZINC000061930320	IF	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061930426	IF	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061930428	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(Cl)cc3)N1[C@@]2(CC)C(=O)OC	ZINC000061944621	IF	Annotated	Anodyne	 
COC(=O)c1ccc(CNC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1	ZINC000061947305	IF	Annotated	Anodyne	 
CON(C)C(=O)C[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C	ZINC000061948192	IF	Annotated	Bother	 
O=C1CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1	ZINC000061948438	IF	Annotated	Anodyne	 
CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000061948579	IF	Annotated	Anodyne	 
CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	ZINC000061948590	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C	ZINC000061949425	IF	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C	ZINC000061949427	IF	Annotated	Anodyne	 
COc1ccc(N=C2S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1	ZINC000061953938	IF	Annotated	Anodyne	 
COc1ccc(N=C2S[C@H](C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1	ZINC000061953941	IF	Annotated	Anodyne	 
CC#CCN1C=C(C(=O)OCC)[C@@H](C)N(Cc2ccc(Br)cc2)S1(=O)=O	ZINC000061958975	IF	Annotated	Mild	 
CC[C@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O	ZINC000061959705	IF	Annotated	Anodyne	 
CC[C@@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O	ZINC000061959706	IF	Annotated	Anodyne	 
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	ZINC000061959735	IF	Annotated	Anodyne	 
CC[C@@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC	ZINC000061959745	IF	Annotated	Anodyne	 
CC[C@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC	ZINC000061959746	IF	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061959792	IF	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)N[C@@]2(C)C(=O)OC	ZINC000061959797	IF	Annotated	Anodyne	 
CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1	ZINC000618001754	IF	Annotated	Mild	
CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1	ZINC000618001755	IF	Annotated	Mild	
CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1	ZINC000618001756	IF	Annotated	Mild	
Cc1cc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(C)c(Cl)c2)n[nH]1	ZINC000618007503	IF	Annotated	Anodyne	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2F)C1	ZINC000618007633	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2c(F)cccc2F)C1	ZINC000618007635	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(F)cc(F)c2)C1	ZINC000618007646	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2)C1	ZINC000618007647	IF	Annotated	Reactive	
NCCSSCCNC(=O)C1CCN(C(=O)c2cc3cccc(O)c3cc2O)CC1	ZINC000618007676	IF	Annotated	Reactive	
CSc1ncccc1C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1	ZINC000618007705	IF	Annotated	Reactive	
Cc1ccc(O)c(C(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)c1	ZINC000618007738	IF	Annotated	Reactive	
Cc1ccc(O)c(C(=O)N2CCC[C@@H](C(=O)NCCSSCCN(C)C)C2)c1	ZINC000618007739	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(Cl)ccc2O)CC1	ZINC000618007751	IF	Annotated	Reactive	
CC(=O)c1ccccc1C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1	ZINC000618007753	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2F)C1	ZINC000618007947	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2F)C1	ZINC000618007948	IF	Annotated	Reactive	
CC(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1	ZINC000618007980	IF	Annotated	Reactive	
Cc1ccc(O)c(C(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)c1	ZINC000618008063	IF	Annotated	Reactive	
COc1cccc2cc(C(=O)N3CCC(C(=O)NCCSSCCN)CC3)oc12	ZINC000618008075	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1	ZINC000618008152	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1	ZINC000618008240	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2F)C1	ZINC000618008241	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)ccc2O)C1	ZINC000618008246	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2O)C1	ZINC000618008247	IF	Annotated	Reactive	
Cc1ccc(OCC(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc1	ZINC000618008724	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1	ZINC000618008891	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1	ZINC000618008892	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)COc2ccc(F)cc2)CC1	ZINC000618009051	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)CCNC(=O)c1cc(Cl)c(O)c(Cl)c1	ZINC000618009209	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(F)c(O)c(F)c2)C1	ZINC000618009364	IF	Annotated	Reactive	
Cc1cc(C)n2ncc(C(=O)NCc3cn(CCCSSCCN(C)C)nn3)c2c1	ZINC000618009818	IF	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(O)c(Cl)c2)C1	ZINC000618010148	IF	Annotated	Reactive	
O=C1N=NC(CNC(=O)c2nnn(-c3ccc(Br)cc3)c2C(F)(F)F)=N1	ZINC000618013241	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@H](N(CCC(C)C)C(=O)c2cc(Cl)cc(Cl)n2)[C@H]1N	ZINC000618014007	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@@H](N(CCC(C)C)C(=O)c2cc(Cl)cc(Cl)n2)[C@H]1N	ZINC000618014016	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@H](N(CCC(C)C)C(=O)c2cc(Cl)cc(Cl)n2)[C@@H]1N	ZINC000618014017	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@@H](N(CCC(C)C)C(=O)c2cc(Cl)cc(Cl)n2)[C@@H]1N	ZINC000618014018	IF	Annotated	Anodyne	
O=C1N=c2cc(Br)c(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2=N1	ZINC000618014897	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@H]1N	ZINC000618015629	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@H]1N	ZINC000618015630	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@@H]1N	ZINC000618015631	IF	Annotated	Anodyne	
CCCCN1C(=O)NC(=O)[C@@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@@H]1N	ZINC000618015632	IF	Annotated	Anodyne	
O=C(CCN1C(=O)NC(=O)[C@@H]2CCCC[C@H]21)NC[C@@](O)(Cc1ccccc1)c1ccccc1	ZINC000618015686	IF	Annotated	Anodyne	
O=C(CCN1C(=O)NC(=O)[C@@H]2CCCC[C@@H]21)NC[C@](O)(Cc1ccccc1)c1ccccc1	ZINC000618015691	IF	Annotated	Anodyne	
O=C(CCN1C(=O)NC(=O)[C@@H]2CCCC[C@@H]21)NC[C@@](O)(Cc1ccccc1)c1ccccc1	ZINC000618015692	IF	Annotated	Anodyne	
O=C(CCN1C(=O)NC(=O)[C@@H]2CCCC[C@H]21)NC[C@](O)(Cc1ccccc1)c1ccccc1	ZINC000618015693	IF	Annotated	Anodyne	
CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@H](OCC)C[C@H]2NC1=S	ZINC000618016411	IF	Annotated	Anodyne	
CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@@H](OCC)C[C@@H]2NC1=S	ZINC000618016412	IF	Annotated	Anodyne	
CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@H](OCC)C[C@@H]2NC1=S	ZINC000618016413	IF	Annotated	Anodyne	
CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@@H](OCC)C[C@H]2NC1=S	ZINC000618016414	IF	Annotated	Anodyne	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1nnc(C2CC2)s1	ZINC000618016905	IF	Annotated	Reactive	
Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)[C@H]1O	ZINC000618016919	IF	Annotated	Anodyne	
Cc1nc2ccccc2n1CCCC(=O)N1[C@H](C(N)=O)C[C@@H](N(C)C)[C@@H]1c1ccccc1	ZINC000618016925	IF	Annotated	Anodyne	
C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCCOc3ccccc3)[C@H]1CCCC(=O)N2	ZINC000618016932	IF	Annotated	Anodyne	
Cc1ccc(C(=O)N2CCC[C@]3(C/C=C/Cc4ccccc4OCC(=O)NC3)C2)c(=O)n1C	ZINC000618016990	IF	Annotated	Anodyne	
Cc1ccc(C(=O)N2CCC[C@@]3(C/C=C/Cc4ccccc4OCC(=O)NC3)C2)c(=O)n1C	ZINC000618016991	IF	Annotated	Anodyne	
CC(=O)N1CCC(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)CC1	ZINC000618017006	IF	Annotated	Anodyne	
CN1CCCCN(C(=O)c2ccc3nn[nH]c3c2)CCOc2ccc(Cl)cc2C1=O	ZINC000618018173	IF	Annotated	Anodyne	
Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@@H]3CCCO3)CC2)cc1	ZINC000062225010	IF	Annotated	Anodyne	
Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@H]3CCCO3)CC2)cc1	ZINC000062225013	IF	Annotated	Anodyne	
Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@H]3CCCO3)CC2)cc1	ZINC000062225017	IF	Annotated	Anodyne	
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@@H](C)C(=O)OC(C)C)c(=O)n(C)c3nc12	ZINC000621431708	IF	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)C(=O)OC(C)C)c(=O)n(C)c3nc12	ZINC000621431709	IF	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4nc(C)cs4)c(=O)n(C)c3nc12	ZINC000621431842	IF	Annotated	Anodyne	 
CN(C)CCNC(=O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1	ZINC000621476383	IF	Annotated	Bother	 
CS(=O)(=O)NC(=O)c1ccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1	ZINC000621476413	IF	Annotated	Anodyne	 
O=c1c(=O)n(CNc2ccc(Cl)cc2)c2nonc2n1CNc1ccc(Cl)cc1	ZINC000621477792	IF	Annotated	Anodyne	 
O=C(Nc1nn[nH]n1)c1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12	ZINC000621485742	IF	Annotated	Anodyne	 
C=CS(=O)(=O)Nc1cccc(-c2ccc(N3CCC[C@H](NS(=O)(=O)C=C)C3)o2)c1	ZINC000621485821	IF	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cc1	ZINC000064251831	IF	Annotated	Anodyne	
CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1	ZINC000064311426	IF	Annotated	Anodyne	
COc1cc(/C=c2\[nH]c3n(c2=O)[C@@H](c2ccc(F)cc2)CCCN=3)ccc1-n1cnc(C)c1	ZINC000064361649	IF	Annotated	Anodyne	
Cc1ccccc1-c1nnc(Cc2nn(CCN3CCOCC3)c(=O)c3ccccc23)o1	ZINC000064393127	IF	Annotated	Anodyne	
CCCCCn1cc(CN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1	ZINC000064394281	IF	Annotated	Anodyne	
CCCCCn1cc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1	ZINC000064394282	IF	Annotated	Anodyne	
O=C(O)COCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1	ZINC000064416921	IF	Annotated	Mild	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1	ZINC000064436563	IF	Annotated	Bother	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1	ZINC000064436565	IF	Annotated	Bother	
Cc1c(N2C(=O)C(Cl)=C(NCCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000064446897	IF	Annotated	Anodyne	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	ZINC000064446911	IF	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	ZINC000064453664	IF	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	ZINC000064453666	IF	Annotated	Reactive	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])CN(P(=O)(O)O)C/C1=C\c1ccccc1[N+](=O)[O-]	ZINC000064503705	IF	Annotated	Mild	
CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@@H](CO)c4ccccc4)c23)C1	ZINC000064513219	IF	Annotated	Anodyne	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@@H]1c1ccccc1Cl	ZINC000064516709	IF	Annotated	Bother	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@H]1c1ccccc1Cl	ZINC000064516711	IF	Annotated	Bother	
O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000064526759	IF	Annotated	Anodyne	
N#Cc1nc(CCCNC2(C(N)=O)CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1	ZINC000064526948	IF	Annotated	Mild	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(P(=O)(O)O)C/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000064526963	IF	Annotated	Mild	
CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1	ZINC000064526978	IF	Annotated	Anodyne	
NC(=O)CN(Cc1nc2ccccc2s1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O	ZINC000064526994	IF	Annotated	Anodyne	
COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21	ZINC000064527682	IF	Annotated	Mild	
CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1	ZINC000064528203	IF	Annotated	Anodyne	
CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c1=O	ZINC000064540678	IF	Annotated	Anodyne	
O=C(O)c1ccccc1C(=O)NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O	ZINC000064574011	IF	Annotated	Anodyne	
O=C(O)c1ccccc1C(=O)NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O	ZINC000064574012	IF	Annotated	Anodyne	
CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1	ZINC000006577217	IF	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1	ZINC000006577218	IF	Annotated	Anodyne	 
O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12	ZINC000006577376	IF	Annotated	Anodyne	 
O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12	ZINC000006577377	IF	Annotated	Anodyne	 
O=C(NC[C@@H]1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1	ZINC000006577394	IF	Annotated	Anodyne	 
O=C(NC[C@H]1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1	ZINC000006577395	IF	Annotated	Anodyne	 
O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc12	ZINC000006577528	IF	Annotated	Anodyne	
O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc12	ZINC000006577529	IF	Annotated	Anodyne	
CCc1nn(CC(=O)NCCCN2CCc3ccccc3C2)c(=O)c2cc3sccc3n12	ZINC000006577938	IF	Annotated	Anodyne	
Cc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1	ZINC000006578053	IF	Annotated	Anodyne	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	ZINC000006631781	IF	Annotated	Anodyne	 
COc1ccc2nccc(N3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	ZINC000006716196	IF	Annotated	Anodyne	
C[C@H]1COC(=O)CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000006795765	IF	Annotated	Anodyne	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	ZINC000006821053	IF	Annotated	Anodyne	 
COc1cccc(C#Cc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)c1	ZINC000653621404	IF	Annotated	Mild	
COc1cccc(C#Cc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)c1	ZINC000653621405	IF	Annotated	Mild	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@H]4C[C@@H]3CO4)n2)C1	ZINC000653664360	IF	Annotated	Anodyne	
C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1	ZINC000653664361	IF	Annotated	Anodyne	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1	ZINC000653664362	IF	Annotated	Anodyne	
C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@H]4C[C@@H]3CO4)n2)C1	ZINC000653665378	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@H]3C[C@H]4F)n2)cc1OC(F)F	ZINC000653665386	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@H]3C[C@@H]4F)n2)cc1OC(F)F	ZINC000653665387	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC34CC4)n2)cc1OC(F)F	ZINC000653667558	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@H](F)C3)n2)cc1OC(F)F	ZINC000653667569	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@@H](F)C3)n2)cc1OC(F)F	ZINC000653667570	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CC[C@]4(CCOC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F	ZINC000653667583	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CC[C@@]4(CCOC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F	ZINC000653667584	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	ZINC000653667748	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CCC4(COC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F	ZINC000653668786	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CC[C@H]3C4)n2)cc1OC(F)F	ZINC000653668879	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CCC4(CC3)COC4)nc(N3CC4CC3C4)n2)cc1OC(F)F	ZINC000653668903	IF	Annotated	Anodyne	
COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(C2CC2)n1	ZINC000653670149	IF	Annotated	Anodyne	
C[C@@H]1CN(C2COC2)CCN1c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1	ZINC000653670271	IF	Annotated	Anodyne	
C[C@H]1CN(C2COC2)CCN1c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1	ZINC000653670272	IF	Annotated	Anodyne	
COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)[C@H](C)C1	ZINC000653670295	IF	Annotated	Anodyne	
COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)[C@@H](C)C1	ZINC000653670296	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@H]4CCO[C@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F	ZINC000653671220	IF	Annotated	Anodyne	
CC1=C(F)CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1	ZINC000653680460	IF	Annotated	Anodyne	
COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1	ZINC000653681064	IF	Annotated	Anodyne	
C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1nccn1C	ZINC000653682165	IF	Annotated	Anodyne	
C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1nccn1C	ZINC000653682166	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CCC3)n2)cc1OC(F)F	ZINC000653682395	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)CC3)n2)cc1OC(F)F	ZINC000653684989	IF	Annotated	Anodyne	
COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C[C@H]1C	ZINC000653684995	IF	Annotated	Anodyne	
COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C[C@@H]1C	ZINC000653684997	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC4)C3)n2)cc1OC(F)F	ZINC000653685028	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	ZINC000653685051	IF	Annotated	Anodyne	
C[C@@H]1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CCN1C1COC1	ZINC000653686445	IF	Annotated	Anodyne	
C[C@H]1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CCN1C1COC1	ZINC000653686446	IF	Annotated	Anodyne	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2cc(C)c(-c3cccc(N)c3)c(C)c21	ZINC000653687126	IF	Annotated	Mild	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2cc(C)c(-c3cccc(N)c3)c(C)c21	ZINC000653687127	IF	Annotated	Mild	
O=C1c2cc3c(cc2-c2c1c1cc(Cl)c(Cl)cc1c(=O)n2C[C@H](O)CO)OCO3	ZINC000653687409	IF	Annotated	Clean	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1/C=N\NC(=O)c1cc[n+]([O-])cc1	ZINC000653690544	IF	Annotated	Reactive	
O=C1c2cc3c(cc2-c2c1c1ccc(F)cc1c(=O)n2CCCN1CCOCC1)OCO3	ZINC000653691281	IF	Annotated	Clean	
CC(C)c1cccc(OCCN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1	ZINC000653695846	IF	Annotated	Anodyne	
COc1cccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)c1	ZINC000653699464	IF	Annotated	Mild	
CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(C(=O)NCCN(C)C)cccc3nc21	ZINC000653699917	IF	Annotated	Mild	
CC(C)C(=O)c1c(C(F)(F)F)[n+](=O)c2cc(N(C)C)c(N3CCOCC3)cc2n1O	ZINC000653700734	IF	Annotated	Anodyne	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)[nH]n4)nn3)ccc2O)c1	ZINC000653702308	IF	Annotated	Anodyne	
O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2nc3ccccc3[nH]2)nn1)c1ccccc1	ZINC000653707170	IF	Annotated	Anodyne	
COc1cc(OC)c2c(=O)cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)oc2c1	ZINC000653708756	IF	Annotated	Bother	
CC(C)Oc1ncc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1C#N	ZINC000653714198	IF	Annotated	Mild	
CC(C)(C)OC(=O)NC1CCN(c2cc(-c3nccs3)nc(NCCC(=O)O)n2)CC1	ZINC000653714269	IF	Annotated	Anodyne	
C[C@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1	ZINC000653718546	IF	Annotated	Anodyne	
C[C@@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1	ZINC000653718547	IF	Annotated	Anodyne	
COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)[C@@H]4CCCO4)CC3)nc1-2	ZINC000653719113	IF	Annotated	Anodyne	
COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)[C@H]4CCCO4)CC3)nc1-2	ZINC000653719114	IF	Annotated	Anodyne	
CCON1CCN=C1Nc1ccc(CCc2ccc(NC3=[N+](OCC)CCN3)cc2)cc1	ZINC000653722007	IF	Annotated	Anodyne	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)on4)nn3)ccc2O)c1	ZINC000653726636	IF	Annotated	Anodyne	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncco4)nn3)ccc2O)c1	ZINC000653728715	IF	Annotated	Anodyne	
COc1ccc(/C=N/NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1	ZINC000653728716	IF	Annotated	Reactive	
CC(C)(C)OC(=O)NC[C@](C)(CN)CNc1ccnc(O)c1-c1nc2c([nH]1)CCCC2	ZINC000653729614	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)NC[C@@](C)(CN)CNc1ccnc(O)c1-c1nc2c([nH]1)CCCC2	ZINC000653729615	IF	Annotated	Anodyne	
Oc1ncnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12	ZINC000653735527	IF	Annotated	Anodyne	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N/N=C/c1ccc(F)cc1	ZINC000653736196	IF	Annotated	Reactive	
Nc1ncc(-c2cc(N3CC[C@H](N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F	ZINC000653747921	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CC[C@@H](N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F	ZINC000653747922	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F	ZINC000653748768	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CC[C@H](F)C3)n2)cc1OC(F)F	ZINC000653748771	IF	Annotated	Anodyne	
CCOC1(C)CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1	ZINC000653748795	IF	Annotated	Anodyne	
CC(=O)N1C[C@@H]2[C@H](c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1	ZINC000653750413	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1[C@@H]1CC1(F)F	ZINC000653750440	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1[C@H]1CC1(F)F	ZINC000653750441	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CCCC3)n2)cc1OC(F)F	ZINC000653751514	IF	Annotated	Anodyne	
C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccn(C)n1	ZINC000653752990	IF	Annotated	Anodyne	
C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccn(C)n1	ZINC000653752991	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCC4)C3)n2)cc1OC(F)F	ZINC000653754931	IF	Annotated	Anodyne	
C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C	ZINC000653755652	IF	Annotated	Anodyne	
C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C	ZINC000653755653	IF	Annotated	Anodyne	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCCOCC3)n2)C1	ZINC000653755674	IF	Annotated	Anodyne	
C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCCOCC3)n2)C1	ZINC000653755676	IF	Annotated	Anodyne	
COCCOc1ccc2c(c1[C@H](C)N1CCNCC1)O/C(=C\c1[nH]nc3ncccc13)C2=O	ZINC000653755727	IF	Annotated	Mild	
COCCOc1ccc2c(c1[C@@H](C)N1CCNCC1)O/C(=C\c1[nH]nc3ncccc13)C2=O	ZINC000653755728	IF	Annotated	Mild	
N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4nccs4)c3C2)CO[C@@H]1c1cc(F)ccc1F	ZINC000653757072	IF	Annotated	Anodyne	
CN1CCN(c2ccc(-c3cn4c(-c5ccc(C(=O)N(C)C)cc5)cnc4cn3)cn2)CC1	ZINC000653757338	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H](C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	ZINC000653757383	IF	Annotated	Anodyne	
CN1C(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nn2)=C(O)c2ccccc2S1(=O)=O	ZINC000653757803	IF	Annotated	Mild	
Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)cc(N3CCC3)n2)cc1OC(F)F	ZINC000653758363	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CC4CC3C4)n2)cc1OC(F)F	ZINC000653758383	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F	ZINC000653758403	IF	Annotated	Anodyne	
CN1C(C(=O)/C=C/c2cn(-c3ccc(F)cc3F)nn2)=C(O)c2ccccc2S1(=O)=O	ZINC000653759982	IF	Annotated	Mild	
CN1CCN(c2ccc3nc(-c4cccc5c4OCCO5)c(-c4ccncc4)n3n2)CC1	ZINC000653760093	IF	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F	ZINC000653760567	IF	Annotated	Anodyne	
CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCCO5)c(-c4ccncc4)n3n2)CC1	ZINC000653762357	IF	Annotated	Anodyne	
COc1cc(-c2cnc3cnc(-c4ccc(NCCN5CCOCC5)nc4)cn23)ccc1O	ZINC000653765593	IF	Annotated	Anodyne	
Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)n3)no2)cc(NC(C)C)n1	ZINC000653766292	IF	Annotated	Anodyne	
CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1	ZINC000653768947	IF	Annotated	Anodyne	
CN(C)CCN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	ZINC000653769214	IF	Annotated	Anodyne	
CN1C(C(=O)/C=C/c2cn(-c3ccccc3F)nn2)=C(O)c2ccccc2S1(=O)=O	ZINC000653771365	IF	Annotated	Mild	
Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(Br)cc2)C3=O)n1	ZINC000653775540	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C[C@H]3CC3(F)F)n2)cc1OC(F)F	ZINC000653775775	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C[C@@H]3CC3(F)F)n2)cc1OC(F)F	ZINC000653775776	IF	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@H]3CF)n2)cc1OC(F)F	ZINC000653778422	IF	Annotated	Anodyne	
O=C(c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1)N1CCC(O)CC1	ZINC000653778428	IF	Annotated	Anodyne	
CN1C(C(=O)/C=C/c2cn(-c3cccc(F)c3)nn2)=C(O)c2ccccc2S1(=O)=O	ZINC000653779441	IF	Annotated	Mild	
COc1ccc(CCn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br	ZINC000653780358	IF	Annotated	Anodyne	
O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1	ZINC000653780421	IF	Annotated	Anodyne	
Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccccc1	ZINC000653781521	IF	Annotated	Mild	
Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccccc1	ZINC000653781522	IF	Annotated	Mild	
Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1CC(=O)c1ccccc1	ZINC000653781523	IF	Annotated	Mild	
Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1CC(=O)c1ccccc1	ZINC000653781524	IF	Annotated	Mild	
CN1CCN(C[C@H]2CN(c3ccc(-n4cc(-c5ccccn5)cn4)c(F)c3)C(=O)O2)CC1	ZINC000653782566	IF	Annotated	Anodyne	
CCN1CCN(Cc2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(OC)c(O)c2)O3)CC1	ZINC000653784852	IF	Annotated	Clean	
Cc1cnc2c(C(=O)N[C@H]3CCOC[C@@H]3O)cn(Cc3ccc(-c4ccn(C)n4)cc3)c2c1	ZINC000653787416	IF	Annotated	Anodyne	
Cc1ccc2c(n1)c(C(=O)N[C@H]1CCOC[C@@H]1O)cn2Cc1ccc(-c2ccn(C)n2)cc1	ZINC000653787418	IF	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1)C(F)F	ZINC000653790155	IF	Annotated	Anodyne	
CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)CC(C)(C)C1=O	ZINC000653791280	IF	Annotated	Anodyne	
CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)CC(C)(C)C1=O	ZINC000653791281	IF	Annotated	Anodyne	
O=C1CCC(=O)N1C[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1	ZINC000653793216	IF	Annotated	Anodyne	
Cc1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c3c(nc12)CCNC3=O	ZINC000653793823	IF	Annotated	Anodyne	
COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)c2c1	ZINC000653793889	IF	Annotated	Anodyne	
O=C1O[C@@H](CN2CCC(O)CC2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1	ZINC000653802189	IF	Annotated	Anodyne	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c2)cc1	ZINC000653803793	IF	Annotated	Mild	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c2)cc1	ZINC000653803797	IF	Annotated	Mild	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c2)cc1	ZINC000653803798	IF	Annotated	Mild	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c2)cc1	ZINC000653803799	IF	Annotated	Mild	
Cc1ccnc2c(C(=O)N[C@H]3CCOC[C@@H]3O)cn(Cc3ccc(-c4ccn(C)n4)cc3)c12	ZINC000653805750	IF	Annotated	Anodyne	
COc1ccc(NC(=O)C(=O)c2cn(C(C)(C)COCC(=O)O)c3ccccc23)cn1	ZINC000653806285	IF	Annotated	Anodyne	
C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc12)C(N)=O	ZINC000653807580	IF	Annotated	Anodyne	
COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(C)cc4)CC3)c2c1	ZINC000653808016	IF	Annotated	Anodyne	
COc1ccc(Cn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br	ZINC000653808146	IF	Annotated	Anodyne	
O=C(OC1CC1)N(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)C1CC1	ZINC000653811138	IF	Annotated	Anodyne	
N#Cc1c[nH]c2c(cnn2-c2ccccc2)c1=NCCCCNS(=O)(=O)c1ccccc1	ZINC000653817196	IF	Annotated	Mild	
COC1CN(C(=O)c2ccc3cncc(-c4ccc5nn(CC(C)(C)O)cc5c4)c3n2)C1	ZINC000653822696	IF	Annotated	Anodyne	
COC1CN(C(=O)c2ccc3cncc(-c4ccc5c(cnn5CC(C)(C)O)c4)c3n2)C1	ZINC000653822719	IF	Annotated	Anodyne	
COc1ccc(F)cc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	ZINC000653831421	IF	Annotated	Anodyne	
CCc1ccccc1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2	ZINC000653833207	IF	Annotated	Anodyne	
CCc1ccccc1OCCN[C@@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2	ZINC000653833208	IF	Annotated	Anodyne	
Cc1cccc(C)c1OCCN[C@@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2	ZINC000653833233	IF	Annotated	Anodyne	
Cc1cccc(C)c1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2	ZINC000653833234	IF	Annotated	Anodyne	
COc1cc(F)ccc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	ZINC000653833261	IF	Annotated	Anodyne	
COc1ccccc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	ZINC000653833263	IF	Annotated	Anodyne	
COc1ccccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	ZINC000653833264	IF	Annotated	Anodyne	
O=C(O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1	ZINC000653833266	IF	Annotated	Anodyne	
O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1	ZINC000653841675	IF	Annotated	Anodyne	
Cc1noc(C)c1-c1cc(N2CCN(C)CC2)nc2c1ccn2S(=O)(=O)CC(C)C	ZINC000653842867	IF	Annotated	Anodyne	
O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@@H](F)C1	ZINC000653842876	IF	Annotated	Anodyne	
CC(C)C[C@H](N)C(=O)NCCCCS(=O)(=O)Oc1ccc(Cl)c2cccnc12	ZINC000653845338	IF	Annotated	Anodyne	
CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1	ZINC000653845408	IF	Annotated	Anodyne	
CC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21	ZINC000653845421	IF	Annotated	Anodyne	
O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2	ZINC000653846199	IF	Annotated	Anodyne	
CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n12	ZINC000653846533	IF	Annotated	Anodyne	
CN1c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc2CS1(=O)=O	ZINC000653846587	IF	Annotated	Anodyne	
CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O	ZINC000653846601	IF	Annotated	Anodyne	
CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(O)cc3)cc(N3CCN(C)CC3)nc21	ZINC000653848804	IF	Annotated	Anodyne	
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1	ZINC000653850703	IF	Annotated	Anodyne	
COc1ccc(CN2CN(CC(=O)O)c3ccc(Br)cc3S2(=O)=O)cc1	ZINC000653850966	IF	Annotated	Anodyne	
COc1cc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)n2N)cc(OC)c1OC	ZINC000653857523	IF	Annotated	Anodyne	
C/C(=N\NC(=O)/C(C#N)=C/N(C)C)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000653861904	IF	Annotated	Reactive	
COP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OC	ZINC000653876716	IF	Annotated	Anodyne	
CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc(C(C)(C)C)on1	ZINC000653882871	IF	Annotated	Anodyne	
CC(C)[C@@H](CN1CCC(C)(c2ccncc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1	ZINC000653884758	IF	Annotated	Anodyne	
CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc(O)c4ccn(C)c4n3)CC2)cn1	ZINC000653888024	IF	Annotated	Anodyne	
CCOc1cccc(/C=N/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)c1O	ZINC000653888051	IF	Annotated	Mild	
CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(O)ncnc34)c(Cl)c2)CC1	ZINC000653901702	IF	Annotated	Anodyne	
COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1	ZINC000653905794	IF	Annotated	Anodyne	
CN(Cc1cc([C@@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O	ZINC000653915675	IF	Annotated	Anodyne	
Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@H]4CC[C@H]3CN4C(=O)c3cccnc3)nc21	ZINC000653916045	IF	Annotated	Anodyne	
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O	ZINC000066066210	IF	Annotated	Mild	
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3ccc(-c4ccccc4)cc3)ccc2C1=O	ZINC000066066211	IF	Annotated	Mild	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	ZINC000066066466	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	ZINC000066066467	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	ZINC000066066468	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	ZINC000066066469	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	ZINC000066066470	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	ZINC000066066471	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	ZINC000066066472	IF	Annotated	Anodyne	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	ZINC000066066473	IF	Annotated	Anodyne	
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3cccc(-c4ccccc4)c3)ccc2C1=O	ZINC000066066566	IF	Annotated	Mild	
Cc1noc(C)c1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O	ZINC000066074766	IF	Annotated	Anodyne	
Cc1csc2c1c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	ZINC000066078134	IF	Annotated	Anodyne	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCN(Cc4ccccc4)C3)cc1-2	ZINC000066079778	IF	Annotated	Anodyne	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCN(Cc4ccccc4)C3)cc1-2	ZINC000066079779	IF	Annotated	Anodyne	
CCN(CC)CCN/C(=N\C1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066079794	IF	Annotated	Mild	
CC(C)N1C(=O)C(=O)N=C1/N=C(\NCCN1CCCC1)Nc1ccc(Cl)c(Cl)c1	ZINC000066079796	IF	Annotated	Mild	
Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000066097601	IF	Annotated	Anodyne	
CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(F)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21	ZINC000066099710	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C	ZINC000066101614	IF	Annotated	Bother	
CO[C@H]1[C@@H](C(=O)c2cn3cc(C(=O)c4ccccc4)nc3s2)O[C@@H]2OC(C)(C)O[C@@H]21	ZINC000066102346	IF	Annotated	Anodyne	
CO[C@H]1[C@@H](C(=O)c2cn3cc(C(=O)c4ccc(F)cc4)nc3s2)O[C@@H]2OC(C)(C)O[C@@H]21	ZINC000066103896	IF	Annotated	Anodyne	
CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccccc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21	ZINC000066112482	IF	Annotated	Anodyne	
Cc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccc([N+](=O)[O-])cc1	ZINC000066156527	IF	Annotated	Mild	
Cc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccc([N+](=O)[O-])cc1	ZINC000066156531	IF	Annotated	Mild	
CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCCC)O[C@H]2[C@@]1(C)F	ZINC000066259666	IF	Annotated	Anodyne	
CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC)O[C@H]2[C@@]1(C)F	ZINC000066259667	IF	Annotated	Anodyne	
COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1	ZINC000068152020	IF	Annotated	Anodyne	
Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1	ZINC000068200741	IF	Annotated	Anodyne	
Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(=O)[nH]c5)[nH]c4C)ccc3[nH]2)n1	ZINC000068205677	IF	Annotated	Anodyne	
CCOC(=O)CCNC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2	ZINC000068245412	IF	Annotated	Anodyne	
Cc1cccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1N1CCOCC1	ZINC000068247217	IF	Annotated	Anodyne	
CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1C#N	ZINC000068247802	IF	Annotated	Anodyne	 
C/C(=N\NC(=O)c1ccncc1)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	ZINC000068248437	IF	Annotated	Reactive	
O=C(CN1CCCCC1)N1CCc2[nH]c(-c3cc4cc(Cl)ccc4[nH]c3=O)nc2C1	ZINC000068267327	IF	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1	ZINC000068267690	IF	Annotated	Anodyne	 
C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCN3CCOCC3)nc2s1	ZINC000069063501	IF	Annotated	Mild	
CC(C)C1=C2[C@H]3CC=C(C=O)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1	ZINC000070454041	IF	Annotated	Reactive	in-vitro biogenic
Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1	ZINC000070461160	IF	Annotated	Anodyne	
O=C1Nc2ccccc2/C1=C1/SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O	ZINC000070462956	IF	Annotated	Clean	
O=C1Nc2ccccc2/C1=C1/SC(=S)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O	ZINC000070462957	IF	Annotated	Clean	
COc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1	ZINC000071280579	IF	Annotated	Anodyne	
CCNC(=N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1	ZINC000071281331	IF	Annotated	Bother	
COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)c2c1	ZINC000071294319	IF	Annotated	Anodyne	
O=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccc(C5=NCCCN5)cc4)CC3)s2)o1	ZINC000071295578	IF	Annotated	Bother	
CC(=O)O[C@H](CN1CCN(c2ccccc2)CC1)CN1Cc2cc3ccccc3nc2C1=O	ZINC000071296008	IF	Annotated	Anodyne	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1C[C@H]3O	ZINC000071296237	IF	Annotated	Mild	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1C[C@H]3O	ZINC000071296238	IF	Annotated	Mild	
O=C1Nc2ccc(Br)cc2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1	ZINC000071296426	IF	Annotated	Mild	
CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O	ZINC000071296828	IF	Annotated	Anodyne	
O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Cl)cnc21	ZINC000071297113	IF	Annotated	Anodyne	
Cc1[nH]c2ccccc2c1C(=O)c1nn(-c2ccccc2)nc1NC(=O)c1cn[nH]c1N	ZINC000071316092	IF	Annotated	Anodyne	
CCCc1cc2c(N)c(C(=O)N/N=C/c3cccn3C)sc2nc1NCCN(C)C	ZINC000071316260	IF	Annotated	Reactive	
O=C([C@@H]1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21	ZINC000071316971	IF	Annotated	Anodyne	
O=C([C@H]1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21	ZINC000071316972	IF	Annotated	Anodyne	
CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OCCN)cc2[nH]1	ZINC000071317383	IF	Annotated	Anodyne	
O=C1c2ncc3c(c(CCCN4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O	ZINC000071317465	IF	Annotated	Clean	
C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]3C2)[C@H]1O	ZINC000071318248	IF	Annotated	Mild	
Cn1cc(C(=O)c2nn(-c3ccccc3)nc2NC(=O)c2cn[nH]c2N)c2ccccc21	ZINC000071318252	IF	Annotated	Anodyne	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1[C@@H](O)C3	ZINC000071318687	IF	Annotated	Mild	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1[C@@H](O)C3	ZINC000071318688	IF	Annotated	Mild	
CN(C)/C=C(\C#N)C(=O)Nc1nn(-c2ccccc2)nc1C(=O)c1cn(C)c2ccccc12	ZINC000071319410	IF	Annotated	Reactive	
COc1ccc(-c2c3c(nc4nc(O)[nH]c(=O)c24)-c2ccccc2C3=O)c(OC)c1OC	ZINC000071329829	IF	Annotated	Clean	
CCCc1cc(NCCN(C)C)nc2sc(C(=O)N/N=C/c3cccn3C)c(N)c12	ZINC000071330488	IF	Annotated	Reactive	
O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)Oc1ccccc1	ZINC000071335240	IF	Annotated	Anodyne	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1	ZINC000071342072	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC(CN[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1	ZINC000072101727	IF	Annotated	Anodyne	
CS(=O)(=O)N1CCC(CN[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1	ZINC000072101728	IF	Annotated	Anodyne	
O[C@@]1(c2ccc(I)cc2)C[n+]2cccnc2N1Cc1ccccc1	ZINC000072105117	IF	Annotated	Anodyne	
O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1	ZINC000072105453	IF	Annotated	Anodyne	
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1ccc2sccc2c1	ZINC000072106244	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000072106622	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	ZINC000072106623	IF	Annotated	Anodyne	
O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2ccccc2Cl)O1	ZINC000072107310	IF	Annotated	Anodyne	
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1	ZINC000072108521	IF	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3	ZINC000072108622	IF	Annotated	Anodyne	
O=c1[nH]c2cc(CNS(=O)(=O)c3ccccc3)ccc2n1-c1cc(Cl)c(O)cc1O	ZINC000072108822	IF	Annotated	Anodyne	
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2I)cc1	ZINC000072111238	IF	Annotated	Anodyne	
C1COCCOCCN(CCC23CC4CC(CC(C4)C2)C3)CCOCCOCCO1	ZINC000072112230	IF	Annotated	Anodyne	
O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21	ZINC000072112356	IF	Annotated	Anodyne	
C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1	ZINC000072116220	IF	Annotated	Anodyne	
Cc1cc(C)n(N/C=C(\Nn2c(C)cc(C)c(C#N)c2=O)c2ccccc2)c(=O)c1C#N	ZINC000072118694	IF	Annotated	Mild	
CN(C)CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O	ZINC000072119630	IF	Annotated	Clean	
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCNCC2)cc1	ZINC000072122930	IF	Annotated	Clean	
CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23	ZINC000072123396	IF	Annotated	Anodyne	
COc1ccc2nc(N3CCOCC3)c([C@@H]3C(C#N)=C(N)Oc4cc(C)oc(=O)c43)cc2c1	ZINC000072124311	IF	Annotated	Reactive	
COc1ccc2nc(N3CCOCC3)c([C@H]3C(C#N)=C(N)Oc4cc(C)oc(=O)c43)cc2c1	ZINC000072124312	IF	Annotated	Reactive	
COc1ccc2nc(N3CCOCC3)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1	ZINC000072124484	IF	Annotated	Reactive	
COc1ccc2nc(N3CCOCC3)c([C@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1	ZINC000072124485	IF	Annotated	Reactive	
CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23	ZINC000072124605	IF	Annotated	Anodyne	
COc1nc(=O)n(C)c(CC(O)(COCc2ccccc2)COCc2ccccc2)c1C	ZINC000072127902	IF	Annotated	Anodyne	
S=C(NCCc1ccccc1)N1Cc2cc(N3CCOCC3)ccc2-n2nncc2C1	ZINC000072138631	IF	Annotated	Clean	 
Cc1ccc2nc(N3CCOCC3)c([C@H]3C(C#N)=C(N)Oc4cc(C)oc(=O)c43)cc2c1	ZINC000072141184	IF	Annotated	Reactive	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3C(C#N)=C(N)Oc4cc(C)oc(=O)c43)cc2c1	ZINC000072141185	IF	Annotated	Reactive	
O=[N+]([O-])c1ccc(CN2[C@H](COCc3ccccc3)[C@@H](N3CCCC3)CS2(=O)=O)cc1	ZINC000072141322	IF	Annotated	Bother	 
CCS(=O)(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1	ZINC000072141452	IF	Annotated	Anodyne	
CCS(=O)(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1	ZINC000072141453	IF	Annotated	Anodyne	
CCCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F	ZINC000072142835	IF	Annotated	Anodyne	
COc1cc2[nH]c([S@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(=O)C1CC1	ZINC000072170741	IF	Annotated	Anodyne	
COc1cc2[nH]c([S@@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(=O)C1CC1	ZINC000072170742	IF	Annotated	Anodyne	
CC(=O)Nn1c(Cc2c(NC(=O)CCl)sc3c2CCCC3)nnc1SCC#N	ZINC000072175541	IF	Annotated	Reactive	
CSCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1	ZINC000072177710	IF	Annotated	Anodyne	
COC(=O)c1nnn([C@@H]2C(=O)N(c3ccc(C)cc3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC	ZINC000072177825	IF	Annotated	Anodyne	
COC(=O)c1nnn([C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC	ZINC000072177911	IF	Annotated	Anodyne	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccco4)c3F)cc12	ZINC000072178641	IF	Annotated	Anodyne	
CCNC(=O)N(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000072178896	IF	Annotated	Bother	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncco1)C2	ZINC000072178898	IF	Annotated	Bother	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](N[C@H](c1ccc(OC(F)(F)F)cc1)c1ncco1)C2	ZINC000072178899	IF	Annotated	Bother	
CCCS(=O)(=O)Nc1cc(F)cc(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F	ZINC000072178914	IF	Annotated	Anodyne	
CO[C@@]12Oc3cc(O)c(C)c([C@H](C)[C@@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@]12O	ZINC000072179606	IF	Annotated	Mild	
COC(=O)/C=C1/C(=O)NC(=S)N1/N=C/c1c[nH]nc1-c1cc(Cl)sc1Cl	ZINC000072179639	IF	Annotated	Mild	
CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F	ZINC000072179899	IF	Annotated	Anodyne	
C=CCc1nc(/C=C/C)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1	ZINC000072180063	IF	Annotated	Mild	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1OC	ZINC000072181634	IF	Annotated	Anodyne	
Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1	ZINC000072181730	IF	Annotated	Anodyne	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC4CC4)c3F)cc12	ZINC000072182195	IF	Annotated	Anodyne	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12	ZINC000072182346	IF	Annotated	Anodyne	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC(C)C)c3F)cc12	ZINC000072182347	IF	Annotated	Anodyne	
COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2cccc(N3CCOCC3)c2)CC1	ZINC000072182591	IF	Annotated	Mild	
COc1ccc([C@@H]2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC	ZINC000072183988	IF	Annotated	Anodyne	
COc1ccc([C@H]2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC	ZINC000072183989	IF	Annotated	Anodyne	
CN(C)C(=O)c1cc2ncc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2n1C	ZINC000072322768	IF	Annotated	Anodyne	 
C/C(CCN1CCCc2nc(C)c(C)cc21)=N/O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000073048442	IF	Annotated	Mild	
C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000073101050	IF	Annotated	Mild	
COc1cccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)c1	ZINC000073138655	IF	Annotated	Anodyne	
COc1cccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)c1	ZINC000073138659	IF	Annotated	Anodyne	
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/N=C(N)N	ZINC000073138751	IF	Annotated	Mild	
O=C(OCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O	ZINC000073138816	IF	Annotated	Anodyne	
C[C@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@@H](C)O1	ZINC000073140721	IF	Annotated	Anodyne	
C[C@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@H](C)O1	ZINC000073140724	IF	Annotated	Anodyne	
C[C@@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@@H](C)O1	ZINC000073140726	IF	Annotated	Anodyne	
Cc1nn2c(SCC(=O)NC3C4CC5CC(C4)CC3C5)nc3ccccc3c2nc1=O	ZINC000073142414	IF	Annotated	Bother	
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073158066	IF	Annotated	Anodyne	
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073158069	IF	Annotated	Anodyne	
CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073158786	IF	Annotated	Anodyne	
CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073158789	IF	Annotated	Anodyne	
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073163404	IF	Annotated	Anodyne	
C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1	ZINC000073166524	IF	Annotated	Anodyne	
C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1	ZINC000073166527	IF	Annotated	Anodyne	
O=C1[C@H](NS(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CC=CCN1O	ZINC000073166898	IF	Annotated	Anodyne	
Cc1nc2c(cnn2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n1/N=C/c1ccccc1	ZINC000073168809	IF	Annotated	Mild	
O=C(/N=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	ZINC000073169420	IF	Annotated	Mild	
Cn1nnnc1/N=C(\O)N1CCC2(CC1)C[C@H](c1cccc(OC(F)(F)F)c1)CO2	ZINC000073169449	IF	Annotated	Mild	
Cn1nnnc1/N=C(\O)N1CCC2(CC1)C[C@@H](c1cccc(OC(F)(F)F)c1)CO2	ZINC000073169451	IF	Annotated	Mild	
O=C(/N=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	ZINC000073170127	IF	Annotated	Mild	
O=C(Cn1cnc2sc3c(c2c1=O)CCC3)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000073195618	IF	Annotated	Reactive	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(CO2)[C@@H](OC(C)=O)C[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O	ZINC000073195644	IF	Annotated	Mild	in-vitro
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073196425	IF	Annotated	Anodyne	
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000073196426	IF	Annotated	Anodyne	
CO[C@]1(C)O[C@H]2[C@@H](OC/C=C/c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC	ZINC000073196810	IF	Annotated	Mild	
COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc(OC)c1OC	ZINC000073196839	IF	Annotated	Anodyne	
COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc(OC)c1OC	ZINC000073196840	IF	Annotated	Anodyne	
COc1cc(-n2nncc2-c2ccc(OC)c([N+](=O)[O-])c2[N+](=O)[O-])cc(OC)c1OC	ZINC000073197179	IF	Annotated	Bother	
O=C(NCc1ccccc1)OC[C@H](O)Cn1cc(CN2CCC(c3ccccc3)CC2)nn1	ZINC000073198554	IF	Annotated	Anodyne	
O=C(NCc1ccccc1)OC[C@@H](O)Cn1cc(CN2CCC(c3ccccc3)CC2)nn1	ZINC000073198555	IF	Annotated	Anodyne	
O=C(Cc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000073199220	IF	Annotated	Bother	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F	ZINC000073200140	IF	Annotated	Anodyne	
CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21	ZINC000073221640	IF	Annotated	Anodyne	
COC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4	ZINC000073224526	IF	Annotated	Anodyne	
O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1cc(F)cc(F)c1	ZINC000073240283	IF	Annotated	Anodyne	
O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1cc(F)cc(F)c1	ZINC000073240285	IF	Annotated	Anodyne	
COCCOCCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OC)n1	ZINC000073274030	IF	Annotated	Mild	
COC(=O)C1(C(=O)OC)C[C@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2Cc1ccccc1	ZINC000073277158	IF	Annotated	Anodyne	
O=[N+]([O-])c1ccc(Cn2cc(CNc3nnc(-c4ccc([N+](=O)[O-])o4)s3)nn2)cc1	ZINC000073292400	IF	Annotated	Bother	
COc1cc(OC)c(S(=O)(=O)NCc2ccccc2Br)cc1NC(C)=O	ZINC000073293832	IF	Annotated	Anodyne	
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccc(C(=O)O)cc4)c3)cc21	ZINC000073294152	IF	Annotated	Anodyne	
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccccc4C(=O)O)c3)cc21	ZINC000073294154	IF	Annotated	Anodyne	
C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@H]1O	ZINC000073297602	IF	Annotated	Mild	 
CC(=O)c1c(O)c(C(C)=O)c(O)c(C(C)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O	ZINC000073311631	IF	Annotated	Anodyne	
CC(C)NC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12	ZINC000073407519	IF	Annotated	Bother	
CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C	ZINC000007998154	IF	Annotated	Anodyne	
C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000007998373	IF	Annotated	Mild	 
COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCC1	ZINC000008017390	IF	Annotated	Anodyne	 
CO[C@H]1OC[C@@]2(C)[C@@H]3C4=C(CN2C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@H]4CC[C@H]13	ZINC000008021671	IF	Annotated	Anodyne	
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O	ZINC000008035078	IF	Annotated	Mild	
Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1	ZINC000008035541	IF	Annotated	Anodyne	 
CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	ZINC000008035584	IF	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	ZINC000008035588	IF	Annotated	Anodyne	 
C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000008035668	IF	Annotated	Mild	 
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)OC	ZINC000008035767	IF	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([C@@H](C)c3ccccc3)C(=O)[C@H]12	ZINC000008035885	IF	Annotated	Mild	
O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1	ZINC000008035962	IF	Annotated	Mild	
O=C1C[C@H](C(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)CS1	ZINC000008036070	IF	Annotated	Anodyne	 
CCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12	ZINC000008451611	IF	Annotated	Anodyne	 
CCOC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12	ZINC000008451613	IF	Annotated	Anodyne	 
CCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12	ZINC000008451615	IF	Annotated	Anodyne	 
C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@]13O2	ZINC000082051746	IF	Annotated	Anodyne	 
CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1	ZINC000082056181	IF	Annotated	Anodyne	 
COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N(C)CCO)n2)cc1	ZINC000082066483	IF	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCOCCN(C)C)C3)co2)cc1	ZINC000082069600	IF	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCOCCN(C)C)C3)co2)cc1	ZINC000082069601	IF	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCOCCN(C)C)C2)co1	ZINC000082069624	IF	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN(C)C)C2)co1	ZINC000082069625	IF	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc3)co2)cc1	ZINC000082069732	IF	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)co2)cc1	ZINC000082069733	IF	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2)co1	ZINC000082069744	IF	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)co1	ZINC000082069745	IF	Annotated	Anodyne	
C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN	ZINC000082070719	IF	Annotated	Anodyne	
C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN	ZINC000082070720	IF	Annotated	Anodyne	
CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCC2=CCCCC2)cs1	ZINC000082071025	IF	Annotated	Anodyne	
CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCC2=CCCCC2)cs1	ZINC000082071026	IF	Annotated	Anodyne	
CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1	ZINC000082071179	IF	Annotated	Mild	
CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1	ZINC000082071180	IF	Annotated	Mild	
CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1	ZINC000082071209	IF	Annotated	Mild	
CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1	ZINC000082071210	IF	Annotated	Mild	
CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1	ZINC000082071233	IF	Annotated	Mild	
CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1	ZINC000082071234	IF	Annotated	Mild	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCCO)cs1	ZINC000082072008	IF	Annotated	Anodyne	
NCCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	ZINC000082072184	IF	Annotated	Anodyne	
CN(CC(=O)OCCN)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	ZINC000082073948	IF	Annotated	Anodyne	
CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)N3CCCNCC3)C2)cs1	ZINC000082075888	IF	Annotated	Anodyne	
CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)N3CCCNCC3)C2)cs1	ZINC000082075890	IF	Annotated	Anodyne	
CN(C)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	ZINC000082081490	IF	Annotated	Bother	
CN(C)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	ZINC000082081491	IF	Annotated	Bother	
CN(C)CCCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1	ZINC000082081516	IF	Annotated	Anodyne	
CN(C)CCCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1	ZINC000082081517	IF	Annotated	Anodyne	
CN(C)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	ZINC000082081592	IF	Annotated	Bother	
CN(C)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	ZINC000082081593	IF	Annotated	Bother	
O=C(N[C@@H]1CCCCNC1=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1	ZINC000082081716	IF	Annotated	Anodyne	
O=C(N[C@H]1CCCCNC1=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1	ZINC000082081717	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)OCCN)cc3)cs2)c1	ZINC000082081820	IF	Annotated	Anodyne	
NCCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)cc1	ZINC000082081853	IF	Annotated	Bother	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N	ZINC000082081961	IF	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N	ZINC000082081964	IF	Annotated	Anodyne	
COc1cc(-c2nc3ccc(NS(=O)(=O)c4ccoc4)cn3n2)cc(OC)c1OC	ZINC000082081973	IF	Annotated	Anodyne	 
COc1cc(-c2nc3ccc(NS(=O)(=O)c4ccco4)cn3n2)cc(OC)c1OC	ZINC000082082018	IF	Annotated	Anodyne	 
CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C	ZINC000082082516	IF	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C	ZINC000082082517	IF	Annotated	Anodyne	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C	ZINC000082082518	IF	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C	ZINC000082082519	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCN(C)C)C(C)C)cs2)c1	ZINC000082082593	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OCCN(C)C)C(C)C)cs2)c1	ZINC000082082595	IF	Annotated	Anodyne	
CNc1nc2cnc(Nc3ccc(C(N)=O)cc3)cc2n1-c1cc(OC)c(OC)c(OC)c1	ZINC000082082896	IF	Annotated	Anodyne	 
COc1ccc(CNc2nc3cnc(Nc4ccc(C(N)=O)cc4)cc3n2C)cc1OC	ZINC000082083294	IF	Annotated	Anodyne	 
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCCCN3CCCC3)cs2)c1	ZINC000082083349	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)NCCCN3CCCC3)cs2)c1	ZINC000082083352	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCC(C)(C)N(C)C)cs2)c1	ZINC000082083842	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCC(C)(C)N(C)C)cs2)c1	ZINC000082083844	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCCCN(C)C)cs2)c1	ZINC000082083846	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCCCCN(C)C)cs2)c1	ZINC000082083847	IF	Annotated	Anodyne	
CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082083969	IF	Annotated	Bother	
CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082083971	IF	Annotated	Bother	
COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	ZINC000082084367	IF	Annotated	Anodyne	
COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	ZINC000082084368	IF	Annotated	Anodyne	
COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082084437	IF	Annotated	Anodyne	
COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082084438	IF	Annotated	Anodyne	
NCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	ZINC000082084600	IF	Annotated	Anodyne	
NCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	ZINC000082084601	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)CNC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	ZINC000082084784	IF	Annotated	Anodyne	
O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1	ZINC000082085140	IF	Annotated	Anodyne	
O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1	ZINC000082085141	IF	Annotated	Anodyne	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1	ZINC000082085142	IF	Annotated	Anodyne	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1	ZINC000082085143	IF	Annotated	Anodyne	
O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082085230	IF	Annotated	Anodyne	
O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082085231	IF	Annotated	Anodyne	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082085232	IF	Annotated	Anodyne	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082085233	IF	Annotated	Anodyne	
CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082085444	IF	Annotated	Bother	
CN1CCC[C@H]1COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082085445	IF	Annotated	Bother	
CN(C)C(C)(C)COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085458	IF	Annotated	Anodyne	
CN(C)C(C)(C)COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085459	IF	Annotated	Anodyne	
CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085462	IF	Annotated	Anodyne	
CCCCOC(=O)COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085463	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCN(C)C)cs2)c1	ZINC000082085500	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCN(C)C)cs2)c1	ZINC000082085501	IF	Annotated	Anodyne	
CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082085555	IF	Annotated	Bother	
CN1CCC[C@H]1COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082085556	IF	Annotated	Bother	
CN(CC(=O)NCc1ccccc1N)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082085608	IF	Annotated	Bother	
COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)NCc3ccccc3N)cs2)c1	ZINC000082085644	IF	Annotated	Anodyne	
CCCCOC(=O)COC(=O)CN(C)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082085772	IF	Annotated	Bother	
CN(CC(=O)OCCc1ccccn1)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082085776	IF	Annotated	Bother	
COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCC(C)(C)N(C)C)cs2)c1	ZINC000082085805	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCCCCN(C)C)cs2)c1	ZINC000082085806	IF	Annotated	Anodyne	
CCCCOC(=O)COC(=O)CN(C)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082085831	IF	Annotated	Bother	
CN(CC(=O)OCCc1ccccn1)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082085836	IF	Annotated	Bother	
CN(C)CCOCCOC(=O)CN(C)C(=O)c1coc(-c2ccc3ccccc3c2)n1	ZINC000082085838	IF	Annotated	Anodyne	
CN(C)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	ZINC000082086158	IF	Annotated	Anodyne	
CN(C)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	ZINC000082086159	IF	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCCc3ccccn3)cs2)c1	ZINC000082087311	IF	Annotated	Anodyne	
COCC(=O)NCCCCNc1nc(NCc2ccco2)c2cc(OC)c(OC)cc2n1	ZINC000082118521	IF	Annotated	Anodyne	
CCNc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12	ZINC000082119471	IF	Annotated	Anodyne	
CC(=O)NCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082134872	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082134873	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082134876	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082134878	IF	Annotated	Bother	
COCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135029	IF	Annotated	Mild	
CC[C@@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135782	IF	Annotated	Bother	
CC[C@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135783	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135810	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135811	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135812	IF	Annotated	Bother	
CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccc(F)cc1	ZINC000082140264	IF	Annotated	Anodyne	
CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(F)cc2)CC1	ZINC000082140845	IF	Annotated	Anodyne	
CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)CC1	ZINC000082140848	IF	Annotated	Anodyne	
CC[C@@H](C)NC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1	ZINC000082144391	IF	Annotated	Anodyne	
CC[C@H](C)NC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1	ZINC000082144393	IF	Annotated	Anodyne	
CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000082149825	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000082149827	IF	Annotated	Bother	
CC(=O)NCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000082149830	IF	Annotated	Bother	
CC[C@@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000082150010	IF	Annotated	Bother	
CC[C@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000082150014	IF	Annotated	Bother	
Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	ZINC000082150252	IF	Annotated	Mild	
CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccccc1F	ZINC000082152055	IF	Annotated	Anodyne	
CSC(=S)NNC(=O)COc1cccc2c(=O)n(-c3ccccc3C)c(C)nc12	ZINC000082158190	IF	Annotated	Reactive	
CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccc(C#N)cc1	ZINC000082158617	IF	Annotated	Mild	
CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccc(C#N)cc3)n2)CC1	ZINC000082159986	IF	Annotated	Mild	
CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccc(C#N)cc3)n2)CC1	ZINC000082159987	IF	Annotated	Mild	
CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccc(C#N)cc3)n2)CC1	ZINC000082159988	IF	Annotated	Mild	
CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccc(C#N)cc3)n2)CC1	ZINC000082159989	IF	Annotated	Mild	
CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)CC1	ZINC000082160022	IF	Annotated	Anodyne	
CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)CC1	ZINC000082160023	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC(C)(C)O2	ZINC000082171860	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC(C)(C)O2	ZINC000082171861	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC(C)(C)O2	ZINC000082171862	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC(C)(C)O2	ZINC000082171864	IF	Annotated	Anodyne	
CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21	ZINC000082171865	IF	Annotated	Anodyne	
CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21	ZINC000082171866	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	ZINC000082172653	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	ZINC000082172656	IF	Annotated	Anodyne	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	ZINC000082172659	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2	ZINC000082172693	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2	ZINC000082172694	IF	Annotated	Anodyne	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2	ZINC000082172696	IF	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2	ZINC000082172699	IF	Annotated	Anodyne	
CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(N)=O)ccc1O2	ZINC000082189776	IF	Annotated	Anodyne	
C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCCO)C(N)=O	ZINC000082191165	IF	Annotated	Anodyne	
NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2C1CCCC1	ZINC000082191368	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082192045	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082192050	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082192053	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082192058	IF	Annotated	Anodyne	
COc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC[C@@H]3CCCO3)n2)cc1[N+](=O)[O-]	ZINC000082193473	IF	Annotated	Bother	
COc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC[C@H]3CCCO3)n2)cc1[N+](=O)[O-]	ZINC000082193477	IF	Annotated	Bother	
CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3cc(OC)ccc3OC)cs2)CC1	ZINC000082193720	IF	Annotated	Anodyne	
COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1	ZINC000082195551	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)cc1OC	ZINC000082195996	IF	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccco1)C3	ZINC000082196003	IF	Annotated	Anodyne	
COc1cc(OC)cc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)c1	ZINC000082196057	IF	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCCC1)C3	ZINC000082196073	IF	Annotated	Anodyne	
Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3	ZINC000082196110	IF	Annotated	Mild	
Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3	ZINC000082196112	IF	Annotated	Mild	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CC(C)C)C3	ZINC000082196203	IF	Annotated	Anodyne	
CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1	ZINC000082196209	IF	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCC1)C3	ZINC000082196254	IF	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)(C)C)C3	ZINC000082196256	IF	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C=C(C)C)C3	ZINC000082196258	IF	Annotated	Anodyne	
CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1	ZINC000082196295	IF	Annotated	Anodyne	
C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1	ZINC000082196335	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N	ZINC000082197286	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N	ZINC000082197288	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N	ZINC000082197289	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N	ZINC000082197290	IF	Annotated	Mild	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	ZINC000082197795	IF	Annotated	Anodyne	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	ZINC000082197796	IF	Annotated	Anodyne	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	ZINC000082197797	IF	Annotated	Anodyne	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	ZINC000082197798	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000082198224	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000082198225	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000082198226	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1	ZINC000082198227	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1	ZINC000082198232	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1	ZINC000082198233	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1	ZINC000082198234	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1	ZINC000082198235	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082198336	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082198337	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082198338	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082198339	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	ZINC000082198944	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	ZINC000082198945	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	ZINC000082198946	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	ZINC000082198947	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	ZINC000082199182	IF	Annotated	Mild	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	ZINC000082199183	IF	Annotated	Mild	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	ZINC000082199184	IF	Annotated	Mild	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	ZINC000082199185	IF	Annotated	Mild	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	ZINC000082199206	IF	Annotated	Mild	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	ZINC000082199207	IF	Annotated	Mild	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	ZINC000082199208	IF	Annotated	Mild	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	ZINC000082199209	IF	Annotated	Mild	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1	ZINC000082199398	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1	ZINC000082199399	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1	ZINC000082199400	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1	ZINC000082199401	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1	ZINC000082199496	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1	ZINC000082199497	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1	ZINC000082199498	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1	ZINC000082199499	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	ZINC000082199901	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	ZINC000082199904	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	ZINC000082199906	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082200219	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082200221	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082200223	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082200225	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000082200608	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000082200611	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000082200613	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1	ZINC000082200615	IF	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082204466	IF	Annotated	Anodyne	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)CCN3)c1	ZINC000082204581	IF	Annotated	Anodyne	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2	ZINC000082204760	IF	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082204771	IF	Annotated	Anodyne	
C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082204887	IF	Annotated	Mild	
COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082204996	IF	Annotated	Anodyne	
O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2	ZINC000082205075	IF	Annotated	Anodyne	
CCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205186	IF	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205192	IF	Annotated	Anodyne	
CC(C)n1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205248	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccco1	ZINC000082205335	IF	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082205377	IF	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205519	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2)C1CC1	ZINC000082205645	IF	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205647	IF	Annotated	Mild	
COC(=O)Cn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082205715	IF	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H]2CCCC[C@H]2N3)c1	ZINC000082205755	IF	Annotated	Anodyne	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H]2CCCC[C@H]2N3)c1	ZINC000082205875	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccncc1	ZINC000082206067	IF	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206389	IF	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206391	IF	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082206440	IF	Annotated	Anodyne	
CC(C)[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082206784	IF	Annotated	Anodyne	
CC(C)[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082206786	IF	Annotated	Anodyne	
C[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082207102	IF	Annotated	Anodyne	
C[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082207104	IF	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1	ZINC000082208012	IF	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1	ZINC000082208018	IF	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@@H](CC)N2	ZINC000082208092	IF	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](CC)N2	ZINC000082208095	IF	Annotated	Anodyne	
C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082208453	IF	Annotated	Mild	
C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082208454	IF	Annotated	Mild	
COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209006	IF	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209008	IF	Annotated	Anodyne	
O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccncc1)[C@H](c1ccccc1)CN2	ZINC000082209038	IF	Annotated	Anodyne	
O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccncc1)[C@@H](c1ccccc1)CN2	ZINC000082209042	IF	Annotated	Anodyne	
O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccncc1)[C@H](c1ccccc1)CN2	ZINC000082209050	IF	Annotated	Anodyne	
O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccncc1)[C@@H](c1ccccc1)CN2	ZINC000082209052	IF	Annotated	Anodyne	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCC#N)c1	ZINC000082209619	IF	Annotated	Mild	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCC#N)c1	ZINC000082209624	IF	Annotated	Mild	
COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082209626	IF	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)[C@H](c2ccccc2)CN3)cc1	ZINC000082209630	IF	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)[C@@H](c2ccccc2)CN3)cc1	ZINC000082209633	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2)c1ccco1	ZINC000082209960	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1	ZINC000082209963	IF	Annotated	Anodyne	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N	ZINC000082209969	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N	ZINC000082209972	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCC#N	ZINC000082209977	IF	Annotated	Mild	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCC#N	ZINC000082209984	IF	Annotated	Mild	
O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1	ZINC000082209986	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccncc1	ZINC000082209988	IF	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210100	IF	Annotated	Mild	
C=CCC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210102	IF	Annotated	Mild	
O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1	ZINC000082210163	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccncc1	ZINC000082210165	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000082210182	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000082210187	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000082210191	IF	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210192	IF	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000082210193	IF	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210194	IF	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210405	IF	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210411	IF	Annotated	Anodyne	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO	ZINC000082210538	IF	Annotated	Anodyne	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO	ZINC000082210541	IF	Annotated	Anodyne	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO	ZINC000082210543	IF	Annotated	Anodyne	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO	ZINC000082210548	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2)c1ccccc1	ZINC000082210565	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccccc1	ZINC000082210567	IF	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](C)CN3)c1	ZINC000082210910	IF	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](C)CN3)c1	ZINC000082210914	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](C)CN3)cc1	ZINC000082210993	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](C)CN3)cc1	ZINC000082210995	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](C)CN3)cc1	ZINC000082211452	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](C)CN3)cc1	ZINC000082211454	IF	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](C)CN3)cc1	ZINC000082211766	IF	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](C)CN3)cc1	ZINC000082211769	IF	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](C)CN3)cc1	ZINC000082211819	IF	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](C)CN3)cc1	ZINC000082211821	IF	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c(=O)n21	ZINC000082212119	IF	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c(=O)n21	ZINC000082212122	IF	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](C)CN3)cc1	ZINC000082212266	IF	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](C)CN3)cc1	ZINC000082212268	IF	Annotated	Anodyne	
C[C@@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21	ZINC000082212323	IF	Annotated	Anodyne	
C[C@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21	ZINC000082212325	IF	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](C)CN2	ZINC000082212596	IF	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](C)CN2	ZINC000082212599	IF	Annotated	Anodyne	
C[C@@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21	ZINC000082212615	IF	Annotated	Anodyne	
C[C@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21	ZINC000082212618	IF	Annotated	Anodyne	
COc1ccc(OC)c(CCNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)c1	ZINC000082212960	IF	Annotated	Anodyne	
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1	ZINC000082213454	IF	Annotated	Mild	
CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1	ZINC000082213455	IF	Annotated	Mild	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1	ZINC000082213456	IF	Annotated	Mild	
CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1	ZINC000082213457	IF	Annotated	Mild	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000082213779	IF	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000082213780	IF	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1	ZINC000082213781	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	ZINC000082213929	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	ZINC000082213930	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	ZINC000082213931	IF	Annotated	Anodyne	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000082214435	IF	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000082214436	IF	Annotated	Anodyne	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000082214437	IF	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1	ZINC000082214438	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000082214509	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000082214510	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000082214511	IF	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000082214512	IF	Annotated	Anodyne	
COCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000082216883	IF	Annotated	Mild	
CSCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082218720	IF	Annotated	Anodyne	
CSCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082218723	IF	Annotated	Anodyne	
CSCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082218726	IF	Annotated	Anodyne	
CSCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000082218728	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082219318	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082219319	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082219321	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1	ZINC000082219323	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082219476	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082219477	IF	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082219479	IF	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000082219482	IF	Annotated	Anodyne	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1	ZINC000082220879	IF	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1	ZINC000082220880	IF	Annotated	Anodyne	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1	ZINC000082220881	IF	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1	ZINC000082220883	IF	Annotated	Anodyne	
C=CCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082224348	IF	Annotated	Mild	
C=CCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082224349	IF	Annotated	Mild	
CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082224406	IF	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082224408	IF	Annotated	Anodyne	
COc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](C)CN3)cc1	ZINC000082224474	IF	Annotated	Anodyne	
COc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](C)CN3)cc1	ZINC000082224476	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2)c1ccco1	ZINC000082224493	IF	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1	ZINC000082224495	IF	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N3CCN(c4c(C)cccc4C)CC3)ccc2[nH]c1=O	ZINC000082231310	IF	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N3CCN(c4cccc(C)c4)[C@H](C)C3)ccc2[nH]c1=O	ZINC000082231419	IF	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N(C)CCc3ccc(OC)c(OC)c3)ccc2[nH]c1=O	ZINC000082231680	IF	Annotated	Anodyne	
O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccncc1	ZINC000084403449	IF	Annotated	Anodyne	
CCOCC[C@@H](C(=O)Oc1c(OC)cccc1OC)N(CCOCC)CCOCC	ZINC000084462331	IF	Annotated	Anodyne	
CCOCC[C@H](C(=O)Oc1c(OC)cccc1OC)N(CCOCC)CCOCC	ZINC000084462332	IF	Annotated	Anodyne	
Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12	ZINC000084587068	IF	Annotated	Anodyne	
O[C@](Cc1cn(Cc2ccc(F)c(F)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084596612	IF	Annotated	Anodyne	
O[C@@](Cc1cn(Cc2ccc(F)c(F)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084596613	IF	Annotated	Anodyne	
COc1cc(N[C@@H](C)CCCNC(=O)NCCCC[C@H](N)C(=O)O)c2ncccc2c1	ZINC000084602741	IF	Annotated	Anodyne	
COc1cc(N[C@H](C)CCCNC(=O)NCCCC[C@H](N)C(=O)O)c2ncccc2c1	ZINC000084602743	IF	Annotated	Anodyne	
CN(O)C(=O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	ZINC000084604610	IF	Annotated	Anodyne	
NCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)CC4)ccn3)s2)c1	ZINC000084615440	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCOCC4)s3)ncn1CC2	ZINC000084617274	IF	Annotated	Anodyne	
O[C@](Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084617284	IF	Annotated	Anodyne	
O[C@@](Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084617286	IF	Annotated	Anodyne	
O[C@](Cc1cn(Cc2cccc(Cl)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084617289	IF	Annotated	Anodyne	
O[C@@](Cc1cn(Cc2cccc(Cl)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084617291	IF	Annotated	Anodyne	
O[C@](Cc1cn(Cc2ccc(Cl)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084617293	IF	Annotated	Anodyne	
O[C@@](Cc1cn(Cc2ccc(Cl)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084617295	IF	Annotated	Anodyne	
CCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1	ZINC000084617689	IF	Annotated	Bother	
CCn1c(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)n[nH]c1=S	ZINC000084636121	IF	Annotated	Bother	
CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccoc4)[nH]c23)cc1	ZINC000084651899	IF	Annotated	Anodyne	
CC1(C)C[C@H](NC(=O)C2=NS(=O)(=O)c3ccccc3N2)c2cc([N+](=O)[O-])ccc2O1	ZINC000084651995	IF	Annotated	Bother	
CC1(C)C[C@@H](NC(=O)C2=NS(=O)(=O)c3ccccc3N2)c2cc([N+](=O)[O-])ccc2O1	ZINC000084651996	IF	Annotated	Bother	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCC)nn3c2)c1F	ZINC000084652622	IF	Annotated	Anodyne	
COc1cc(C2=NO[C@H](C(=O)Nc3ccccc3C(=O)NC(C)C)C2)cc(OC)c1OC	ZINC000084653083	IF	Annotated	Anodyne	
COc1cc(C2=NO[C@@H](C(=O)Nc3ccccc3C(=O)NC(C)C)C2)cc(OC)c1OC	ZINC000084653084	IF	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccoc4)[nH]c23)cc1	ZINC000084653720	IF	Annotated	Anodyne	
CN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1	ZINC000084655102	IF	Annotated	Mild	
CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F	ZINC000084669114	IF	Annotated	Anodyne	
COc1cc(OC(C)=O)c2c(c1OC(C)=O)C(=O)c1cc(C)c(OC(C)=O)cc1C2=O	ZINC000084671063	IF	Annotated	Clean	
O=C(c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)N1CCN(c2ccncc2)CC1	ZINC000084688571	IF	Annotated	Anodyne	
O=C(c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)N1CCN(c2cccnc2)CC1	ZINC000084688572	IF	Annotated	Anodyne	
O=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)n1	ZINC000084688820	IF	Annotated	Bother	
O=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	ZINC000084689583	IF	Annotated	Bother	
COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4cccs4)C[C@H]3O)CC2)cc1	ZINC000084689682	IF	Annotated	Anodyne	
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N)=O)c3)cnc2[nH]1	ZINC000084690409	IF	Annotated	Anodyne	
CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@]2(NC5=O)[C@H]4O)O1	ZINC000084704680	IF	Annotated	Anodyne	
O=C(N/N=C/c1ccccc1)c1nc2c(c(=O)[nH]1)[C@H]1CCCN1C(=O)N2c1ccccc1	ZINC000084705985	IF	Annotated	Reactive	
O=C(N/N=C/c1ccccc1)c1nc2c(c(=O)[nH]1)[C@@H]1CCCN1C(=O)N2c1ccccc1	ZINC000084705987	IF	Annotated	Reactive	
CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1	ZINC000084706957	IF	Annotated	Anodyne	
COCON1C(=O)[C@H](CC(C)C)N(Cc2ccccc2)[C@@H]([C@H](O)c2ccccc2)C1=O	ZINC000084707848	IF	Annotated	Anodyne	
O=C(N/N=C/c1ccccc1O)c1nc2c(c(=O)[nH]1)[C@@H]1CCCN1C(=O)N2c1ccccc1	ZINC000084710953	IF	Annotated	Reactive	
O=C(N/N=C/c1ccccc1O)c1nc2c(c(=O)[nH]1)[C@H]1CCCN1C(=O)N2c1ccccc1	ZINC000084710954	IF	Annotated	Reactive	
Cc1ccc2c(c1)S(=O)(=O)N=C(C(=O)N[C@@H]1CC(C)(C)Oc3ccc([N+](=O)[O-])cc31)N2	ZINC000084710981	IF	Annotated	Bother	
Cc1ccc2c(c1)S(=O)(=O)N=C(C(=O)N[C@H]1CC(C)(C)Oc3ccc([N+](=O)[O-])cc31)N2	ZINC000084710983	IF	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)C(Cl)Cl)CC1	ZINC000084724797	IF	Annotated	Reactive	
COc1cc(-c2nnc(SC)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC	ZINC000084726626	IF	Annotated	Anodyne	
CC(C)C(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)C(C)C)[C@H]3C1)OCO5	ZINC000084731190	IF	Annotated	Anodyne	
C=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3ccc(OC)nc3)cn2)c1	ZINC000084731368	IF	Annotated	Mild	
CCOC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1	ZINC000084741466	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1	ZINC000084741468	IF	Annotated	Anodyne	
CCOC(=O)/C(C#N)=N/Nc1n[nH]c(C)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000084741502	IF	Annotated	Mild	
COc1cc(COC(C)=O)c(-c2c(COC(C)=O)cc(OC)c3c2OCO3)c2c1OCO2	ZINC000084741667	IF	Annotated	Anodyne	
Cc1c(Cn2c(CO)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F	ZINC000084741847	IF	Annotated	Anodyne	
COc1cc2c(cc1O)[C@@H]1CCc3cc(OC)c(OC)c(OC)c3[C@H]2CN1S(C)(=O)=O	ZINC000084756854	IF	Annotated	Anodyne	
Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)sc1CCO	ZINC000084757161	IF	Annotated	Anodyne	
Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)sc1CCO	ZINC000084757164	IF	Annotated	Anodyne	
Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCCN2)sc1CCO	ZINC000084757166	IF	Annotated	Anodyne	
Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCCN2)sc1CCO	ZINC000084757168	IF	Annotated	Anodyne	
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1	ZINC000084758150	IF	Annotated	Anodyne	
O[C@](CN1CCN(Cc2cccc(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084804838	IF	Annotated	Anodyne	
O[C@@](CN1CCN(Cc2cccc(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000084804840	IF	Annotated	Anodyne	
CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2)CC1	ZINC000084854163	IF	Annotated	Anodyne	
CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2)CC1	ZINC000084854164	IF	Annotated	Anodyne	
COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)(C)C)c2cc1OC	ZINC000008566316	IF	Annotated	Anodyne	
C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000008582346	IF	Annotated	Mild	 
C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000008582363	IF	Annotated	Mild	 
COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1	ZINC000008582573	IF	Annotated	Anodyne	 
COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1	ZINC000008582639	IF	Annotated	Anodyne	 
Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(O)nc2c1	ZINC000008582668	IF	Annotated	Anodyne	
CC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)c1	ZINC000008582799	IF	Annotated	Anodyne	
CC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1	ZINC000008583709	IF	Annotated	Anodyne	 
CC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1	ZINC000008583710	IF	Annotated	Anodyne	 
O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)Nc1cccc(C(F)(F)F)c1	ZINC000008588724	IF	Annotated	Anodyne	
Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1	ZINC000008588769	IF	Annotated	Anodyne	
CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Br)cc3F)c(C)nc2s1	ZINC000008594358	IF	Annotated	Anodyne	 
COc1ccccc1NC(=O)C1CCN(C(=O)c2sc3nc[nH]c(=O)c3c2C)CC1	ZINC000008600225	IF	Annotated	Anodyne	
CCN(CC)c1nn2c(=O)c(C(=O)NCc3ccccc3Br)cnc2s1	ZINC000008604083	IF	Annotated	Anodyne	 
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1	ZINC000008604790	IF	Annotated	Anodyne	 
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1	ZINC000008605377	IF	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)N1CCN(c2ccccc2)CC1	ZINC000008605378	IF	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([C@@H](C)c3ccccc3)C(=O)[C@@H]12	ZINC000008606213	IF	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([C@@H](C)c3ccccc3)C(=O)[C@@H]12	ZINC000008606214	IF	Annotated	Mild	 
CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O	ZINC000008606987	IF	Annotated	Anodyne	
C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1	ZINC000008612703	IF	Annotated	Anodyne	
O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000008666081	IF	Annotated	Mild	
CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1	ZINC000008681971	IF	Annotated	Anodyne	
CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2	ZINC000008687088	IF	Annotated	Anodyne	 
CCNc1nc(NCC)n2c(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)nnc2n1	ZINC000008692231	IF	Annotated	Clean	 
CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1	ZINC000008740224	IF	Annotated	Anodyne	 
COCCCn1c(=NC(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	ZINC000008767950	IF	Annotated	Anodyne	 
COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O	ZINC000008772899	IF	Annotated	Anodyne	 
CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1	ZINC000008801918	IF	Annotated	Mild	
CC(C)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc21	ZINC000008812818	IF	Annotated	Anodyne	 
CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1	ZINC000008829354	IF	Annotated	Anodyne	 
COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1	ZINC000008860690	IF	Annotated	Mild	 
COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1	ZINC000008860691	IF	Annotated	Mild	 
COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1	ZINC000008860692	IF	Annotated	Mild	 
COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1	ZINC000008860693	IF	Annotated	Mild	 
O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@H]1COCCO1	ZINC000008912134	IF	Annotated	Anodyne	 
CN(C)c1ccc(CNC(=O)c2ccc(CNc3c(N4CCCCC4)c(=O)c3=O)cc2)cc1	ZINC000008912324	IF	Annotated	Clean	 
CCNC[C@@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O	ZINC000085488225	IF	Annotated	Mild	in-vitro biogenic
C[C@@H]1N[C@H](CCCCCCCCC[C@](O)(CN[C@H](C)CCO)CC(=O)O)CC[C@H]1O	ZINC000085488248	IF	Annotated	Anodyne	in-vitro biogenic
CCNC[C@@](O)(CCCCCC[C@H](CCCO)CC[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O	ZINC000085488272	IF	Annotated	Anodyne	in-vitro biogenic
CCCC[C@H](O)[C@H](O)/C=C/C=C(/CCCC[C@H](CCC(=O)O)NCC)C[C@H](O)CO	ZINC000085490903	IF	Annotated	Anodyne	in-vitro biogenic
CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1	ZINC000085505156	IF	Annotated	Anodyne	in-vitro biogenic
CC[C@@]1(O)CC[C@H]2CC=C3O/C(=C4\OC(=O)C(CO)=C4OC)[C@@H](C)[C@@H]3[C@@H]3CCC[C@@H]1N23	ZINC000085532507	IF	Annotated	Anodyne	in-vitro biogenic
CC[C@H](O)[C@@H]1[C@H]2CC[C@H]3CC=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](C)[C@@H]4[C@H](CC2)N31	ZINC000085532535	IF	Annotated	Anodyne	in-vitro biogenic
CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1	ZINC000085542349	IF	Annotated	Mild	in-vitro biogenic
CC1(C)OC(=O)C=C[C@]12CC[C@@]13C[C@@]4(C)C=C5C(=O)OC[C@]51[C@@](C)(C[C@H]3[C@@]2(C)O)C4=O	ZINC000085544148	IF	Annotated	Anodyne	 
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@H](C)C5=CC(=O)OC(C)(C)C5=C[C@@H]5OC1=C([C@@]54C)[C@]23O	ZINC000085552508	IF	Annotated	Anodyne	 
CC1(C)OC(=O)C=C[C@]12CC[C@@]13C[C@@]4(C)C[C@H]5C(=O)OC[C@]51[C@@](C)(C[C@H]3[C@@]2(C)O)C4=O	ZINC000085558296	IF	Annotated	Anodyne	 
CC1(C)OC(=O)C=C[C@]12CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@H]3[C@@]2(C)O)C4=O	ZINC000085558299	IF	Annotated	Anodyne	 
COC(=O)c1c(/C(O)=C(\O)c2cc3c(cc2CCN(C)C)OCO3)ccc2c1OCO2	ZINC000085565891	IF	Annotated	Anodyne	
CNCNc1cc(CC/C(C)=C/C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1	ZINC000085592719	IF	Annotated	Clean	in-vitro biogenic
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3	ZINC000085594150	IF	Annotated	Anodyne	in-vitro biogenic
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3	ZINC000085594152	IF	Annotated	Anodyne	in-vitro biogenic
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594173	IF	Annotated	Anodyne	in-vitro biogenic
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594174	IF	Annotated	Anodyne	in-vitro biogenic
C[C@@]1(O)CCC[C@@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@@H]21	ZINC000085594427	IF	Annotated	Anodyne	in-vitro biogenic
COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2	ZINC000085594490	IF	Annotated	Anodyne	in-vitro biogenic
C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCCO)c3oc(CO)cc(=O)c3c2O)OC1(C)C	ZINC000085595318	IF	Annotated	Anodyne	in-vitro biogenic
COc1cc(CC[C@@H](C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O	ZINC000085595734	IF	Annotated	Anodyne	in-vitro biogenic
COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC)c3)O2)ccc1O	ZINC000085596666	IF	Annotated	Anodyne	in-vitro biogenic
CNC(=N)Nc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O	ZINC000085597096	IF	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)CC[C@H]1C	ZINC000085628343	IF	Annotated	Anodyne	in-vitro biogenic
CNC(=N)N[C@H]1C=CCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O	ZINC000085628379	IF	Annotated	Anodyne	in-vitro biogenic
COC1=C(c2ccc(OC)c(OC)c2)O[C@H]2C(OC)=C(OC)C(OC)=C(OC)[C@H]2C1=O	ZINC000085646350	IF	Annotated	Mild	in-vitro biogenic
O=C(c1cc2ccccc2oc1=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1	ZINC000085653966	IF	Annotated	Anodyne	 
C=C(C)[C@H]1CC[C@]2(O)C(=O)O[C@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O	ZINC000085674227	IF	Annotated	Mild	 
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O	ZINC000085723149	IF	Annotated	Mild	in-man
C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O	ZINC000085723150	IF	Annotated	Mild	in-man
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O	ZINC000085723151	IF	Annotated	Mild	in-man
C=C([C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C	ZINC000085723152	IF	Annotated	Mild	in-man
CC(C)C1=C2[C@@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1	ZINC000085728305	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1	ZINC000085728308	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1	ZINC000085728310	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1	ZINC000085728312	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@@H]3CC=C(CO)[C@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000085729684	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000085729688	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000085729690	IF	Annotated	Anodyne	in-man
CC(C)C1=C2[C@H]3CC=C(CO)[C@@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1	ZINC000085729697	IF	Annotated	Anodyne	in-man
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@]3(C)CC[C@]2(C)CC1	ZINC000085842658	IF	Annotated	Reactive	in-man
CC(C)C1=C2C3=CC=C(C=O)C[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@]3(C)CC[C@]2(C)CC1	ZINC000085842662	IF	Annotated	Reactive	in-man
CC(C)C1=C2C3=CC=C(C=O)C[C@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CC[C@]2(C)CC1	ZINC000085842666	IF	Annotated	Reactive	in-man
CC(C)C1=C2C3=CC=C(C=O)C[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CC[C@]2(C)CC1	ZINC000085842671	IF	Annotated	Reactive	in-man
COC(=O)N1c2cc(OC)c(OC)cc2[C@]23CCN4CC=C[C@]45CC[C@]12[C@@H](C5)C(=O)O3	ZINC000085995714	IF	Annotated	Anodyne	
COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(C)=O)(C1)[C@H]23	ZINC000086052966	IF	Annotated	Anodyne	 
CC(=O)OCc1c2c(c(O)c(=O)n1C(C)C)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O	ZINC000087723501	IF	Annotated	Anodyne	
NS(=O)(=O)NCc1csc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)n1	ZINC000089456440	IF	Annotated	Anodyne	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2c(C3CC3)nc3sccn23)cc1	ZINC000089781018	IF	Annotated	Mild	 
CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1	ZINC000009132853	IF	Annotated	Anodyne	
O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	ZINC000009132941	IF	Annotated	Anodyne	
CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cn1	ZINC000009153348	IF	Annotated	Anodyne	 
CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cn1	ZINC000009153349	IF	Annotated	Anodyne	 
CCOCCCn1c(=NC(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21	ZINC000009192482	IF	Annotated	Anodyne	 
CCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21	ZINC000009210025	IF	Annotated	Anodyne	 
C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	ZINC000009211088	IF	Annotated	Anodyne	 
C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	ZINC000009211089	IF	Annotated	Anodyne	 
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)=C2)cc1	ZINC000009289969	IF	Annotated	Anodyne	 
CCc1nnc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)s1	ZINC000009407275	IF	Annotated	Anodyne	 
CCc1nnc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)s1	ZINC000009407333	IF	Annotated	Anodyne	 
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3cccc(F)c3)cc2C[C@H]1C	ZINC000009428896	IF	Annotated	Anodyne	 
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3cccc(F)c3)cc2C[C@@H]1C	ZINC000009428898	IF	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCC(C)CC3)CC2)cc1C	ZINC000009466185	IF	Annotated	Anodyne	 
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1	ZINC000090516584	IF	Annotated	Reactive	in-man endogenous
Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	ZINC000009539548	IF	Annotated	Anodyne	 
COc1cc(CCC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	ZINC000009540341	IF	Annotated	Anodyne	 
Cc1cc(=O)n([C@@H](C)C(=O)N2CCC3(CC2)OCCO3)c2c1c(C)nn2-c1ccccc1	ZINC000009645341	IF	Annotated	Anodyne	 
Cc1cc(=O)n([C@H](C)C(=O)N2CCC3(CC2)OCCO3)c2c1c(C)nn2-c1ccccc1	ZINC000009645344	IF	Annotated	Anodyne	 
Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@@H](C)C(=O)N1CCC2(CC1)OCCO2	ZINC000009645363	IF	Annotated	Anodyne	 
Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@H](C)C(=O)N1CCC2(CC1)OCCO2	ZINC000009645365	IF	Annotated	Anodyne	 
CN(C)C(=O)Cn1c(-c2ccc(O)c(C(N)=O)c2)cs/c1=N\c1ccc(F)cc1F	ZINC000009677462	IF	Annotated	Anodyne	 
CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1	ZINC000009677762	IF	Annotated	Anodyne	 
O=C(c1cccn2c(=O)c3c4c(sc3nc12)CCCC4)N1CCC2(CC1)OCCO2	ZINC000009677783	IF	Annotated	Anodyne	 
N#CCSc1nc2cc(C(=O)N3CCOCC3)ccc2c(=O)n1CCc1ccccc1	ZINC000009775376	IF	Annotated	Anodyne	 
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1	ZINC000009841519	IF	Annotated	Anodyne	 
COc1ccccc1CNC(=O)CCCc1nnc2n3nc(C)nc3c3ccccc3n12	ZINC000009860199	IF	Annotated	Bother	 
COCCCn1c(=O)c2sccc2n2c(CCCC(=O)N(C)Cc3ccco3)nnc12	ZINC000009939403	IF	Annotated	Anodyne	 
COc1cc2c(c(OC)c1O)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@@](C)(O)C2	ZINC000095099098	IF	Annotated	Anodyne	in-vitro biogenic
CC(=O)N1CCC(/C(O)=N/S(=O)(=O)Cc2ccc(C#N)cc2)(c2ccccc2)CC1	ZINC000095352919	IF	Annotated	Mild	 
CC(=O)OC[C@H]1[C@]2(C)C(=O)C=C[C@@H]3C(=O)O[C@H]([C@H]4O[C@H]5C[C@H](c6ccoc6)C=C5[C@]41C)[C@H]32	ZINC000095485890	IF	Annotated	Mild	in-vitro biogenic
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@@H]3C1)OCO5	ZINC000095486235	IF	Annotated	Anodyne	in-vitro biogenic
COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2OS(N)(=O)=O)OC(C)(C)CC4)cc1	ZINC000095536695	IF	Annotated	Anodyne	
COc1c(Br)cc(C(=O)Nc2nnn[nH]2)c(OC(C)C)c1Br	ZINC000095539601	IF	Annotated	Anodyne	
Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1	ZINC000095552065	IF	Annotated	Anodyne	
Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1	ZINC000095552066	IF	Annotated	Anodyne	
Cc1cc2c(cc1Cl)[C@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2	ZINC000095553260	IF	Annotated	Anodyne	
Cc1cc2c(cc1Cl)[C@@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2	ZINC000095553261	IF	Annotated	Anodyne	
CCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1	ZINC000095553560	IF	Annotated	Anodyne	
c1cnc2ccc(Cn3nnc4ncc(-c5cnn(CCN6CCCC6)c5)nc43)cc2c1	ZINC000095554503	IF	Annotated	Anodyne	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1	ZINC000095554921	IF	Annotated	Mild	
Cc1nc(Nc2cnn([C@@H]3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1	ZINC000095555262	IF	Annotated	Anodyne	
Cc1nc(Nc2cnn([C@H]3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1	ZINC000095555263	IF	Annotated	Anodyne	
Cc1cc(OC(=O)c2ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1	ZINC000095556188	IF	Annotated	Anodyne	
Cc1cc(OC(=O)c2ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1	ZINC000095556189	IF	Annotated	Anodyne	
COc1cc(N2CCNC(=O)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1	ZINC000095556231	IF	Annotated	Anodyne	
O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1	ZINC000095556865	IF	Annotated	Anodyne	
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1ncccn1	ZINC000095557499	IF	Annotated	Anodyne	
Cc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O	ZINC000095559908	IF	Annotated	Clean	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(N(C)C)c3)cc21	ZINC000095560830	IF	Annotated	Mild	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(N(C)C)c3)cc21	ZINC000095560831	IF	Annotated	Mild	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(N(C)C)cc3)cc21	ZINC000095561147	IF	Annotated	Mild	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(N(C)C)cc3)cc21	ZINC000095561148	IF	Annotated	Mild	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(NC)cc3)cc21	ZINC000095562059	IF	Annotated	Mild	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(NC)cc3)cc21	ZINC000095562060	IF	Annotated	Mild	
CS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1	ZINC000095562370	IF	Annotated	Mild	
CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1	ZINC000095562714	IF	Annotated	Mild	
COc1cc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)ccc1OC(F)F	ZINC000095563026	IF	Annotated	Anodyne	
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)c(F)c3)c3cn(C)nc3c2)cn1	ZINC000095563083	IF	Annotated	Anodyne	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(NC)c3)cc21	ZINC000095563173	IF	Annotated	Mild	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(NC)c3)cc21	ZINC000095563174	IF	Annotated	Mild	
CC(C)CCNC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1	ZINC000095563355	IF	Annotated	Anodyne	
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N3CCCC3)c(=O)n3ccccc23)CC1	ZINC000095563694	IF	Annotated	Mild	
CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@@](C)(CO)CN2C	ZINC000095564434	IF	Annotated	Anodyne	
CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@](C)(CO)CN2C	ZINC000095564435	IF	Annotated	Anodyne	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1	ZINC000095565751	IF	Annotated	Anodyne	 
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1	ZINC000095565752	IF	Annotated	Anodyne	 
COc1c(N2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O	ZINC000095565880	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095566374	IF	Annotated	Anodyne	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2	ZINC000095567825	IF	Annotated	Anodyne	 
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(OC)cc2)CC1	ZINC000095567873	IF	Annotated	Clean	 
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(OC)cc2)CC1	ZINC000095567874	IF	Annotated	Clean	 
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095568267	IF	Annotated	Anodyne	
CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@@H](CCO)N(C(C)=O)C2	ZINC000095568736	IF	Annotated	Anodyne	 
CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C)C(=O)c1cc(OC)ccc12	ZINC000095568827	IF	Annotated	Anodyne	 
CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095569503	IF	Annotated	Mild	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095570828	IF	Annotated	Anodyne	
CN(C)C(=O)C1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1	ZINC000095572721	IF	Annotated	Bother	
CN(CCN1CCCC1)C(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1	ZINC000095572730	IF	Annotated	Anodyne	
O[C@@H]1CC[C@@H](Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)C1	ZINC000095572822	IF	Annotated	Anodyne	
CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F	ZINC000095573212	IF	Annotated	Anodyne	
CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F	ZINC000095573213	IF	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@H]1CN3C(=O)CC[C@H]3[C@H](O)[C@H]1c1cc(OC)c(OC)cc1-2	ZINC000095573937	IF	Annotated	Anodyne	
COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1	ZINC000095573951	IF	Annotated	Anodyne	
COc1cc2c(=O)n(CCCn3ccnc3)c3c(c2cc1O)C(=O)c1cc2c(cc1-3)OCO2	ZINC000095573973	IF	Annotated	Clean	
CS(=O)(=O)N1CCC2(CC1)CN=C1c3ccc(Br)cc3SC(=N)N1C2	ZINC000095574403	IF	Annotated	Anodyne	
O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1N1CCNCC1	ZINC000095574447	IF	Annotated	Anodyne	
[O-][n+]1nc2c(I)cnn2c2cc(NCCc3ccccc3)ccc21	ZINC000095574583	IF	Annotated	Anodyne	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(C)c3)c2)OC1(C)C	ZINC000095574882	IF	Annotated	Anodyne	
O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1	ZINC000095575123	IF	Annotated	Anodyne	
COc1ccccc1CNc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]	ZINC000095575276	IF	Annotated	Anodyne	
O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1	ZINC000095575627	IF	Annotated	Anodyne	
CC(C)(CO)Nc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1	ZINC000095575664	IF	Annotated	Anodyne	
COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1O)-c1cc2c(cc1C3=O)OCO2	ZINC000095575725	IF	Annotated	Clean	
CO[C@@H](C(=O)NCC[C@@H](c1ccccc1)c1ccco1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	ZINC000095576253	IF	Annotated	Anodyne	
CO[C@@H](C(=O)NCC[C@H](c1ccccc1)c1ccco1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	ZINC000095576254	IF	Annotated	Anodyne	
CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O	ZINC000095576320	IF	Annotated	Mild	
COc1cnc2c(ccn2S(=O)(=O)c2ccc(OC)c(NC3CCN(C)CC3)c2)c1	ZINC000095576411	IF	Annotated	Anodyne	
CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1	ZINC000095576457	IF	Annotated	Anodyne	
O=C(c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1)N1CCCCC1	ZINC000095576771	IF	Annotated	Anodyne	
Cc1cnc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1	ZINC000095577065	IF	Annotated	Mild	
COc1cccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C	ZINC000095578578	IF	Annotated	Anodyne	
CCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2	ZINC000095578795	IF	Annotated	Anodyne	
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1Br	ZINC000095579138	IF	Annotated	Mild	
CN(Cc1ccccc1)c1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]	ZINC000095580307	IF	Annotated	Anodyne	
CCOC(=O)CC1=CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000095581735	IF	Annotated	Anodyne	
CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000095581981	IF	Annotated	Anodyne	
CC(C)N1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O	ZINC000095582267	IF	Annotated	Anodyne	
CC(C)N1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O	ZINC000095582268	IF	Annotated	Anodyne	
CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1	ZINC000095583245	IF	Annotated	Anodyne	
N#Cc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1	ZINC000095583247	IF	Annotated	Mild	
CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000095584077	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3C(F)(F)F)[C@@H]12	ZINC000095584824	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3C(F)(F)F)[C@@H]12	ZINC000095584825	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3C(F)(F)F)[C@H]12	ZINC000095584826	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3C(F)(F)F)[C@H]12	ZINC000095584827	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3c(Cl)cccc3Cl)[C@@H]12	ZINC000095585613	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3c(Cl)cccc3Cl)[C@@H]12	ZINC000095585614	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3c(Cl)cccc3Cl)[C@H]12	ZINC000095585615	IF	Annotated	Anodyne	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3c(Cl)cccc3Cl)[C@H]12	ZINC000095585616	IF	Annotated	Anodyne	
CCc1[nH]c2nc(Oc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl	ZINC000095585910	IF	Annotated	Anodyne	
CN(C)CCSCCNc1ccc2c3c(nn2CCN(C)C)-c2cnccc2C(=O)c13	ZINC000095586365	IF	Annotated	Clean	
CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)cc2C#N)ON1C	ZINC000095586718	IF	Annotated	Mild	
CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)ON1C	ZINC000095586975	IF	Annotated	Anodyne	
CCCC[P@](=O)(O)C1=CC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C1	ZINC000095587046	IF	Annotated	Anodyne	
CN(C)CCn1nc2c3c(c(NCCC#CCCN4CC4)ccc31)C(=O)c1ccncc1-2	ZINC000095587750	IF	Annotated	Mild	
CCc1[nH]c2nc(Sc3cnc4ncc(O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl	ZINC000095588604	IF	Annotated	Anodyne	
COC(=O)/C(C)=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C	ZINC000095588663	IF	Annotated	Mild	
CS(=O)(=O)NCc1cccc(-c2cc(=O)n(C[C@@H]3CCCNC3)c3ccccc23)c1	ZINC000095589994	IF	Annotated	Anodyne	
CS(=O)(=O)NCc1cccc(-c2cc(=O)n(C[C@H]3CCCNC3)c3ccccc23)c1	ZINC000095589995	IF	Annotated	Anodyne	
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O	ZINC000095591161	IF	Annotated	Mild	
CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)ON1C	ZINC000095591222	IF	Annotated	Anodyne	
CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)cc2C#N)ON1C	ZINC000095591439	IF	Annotated	Mild	
CCOC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C	ZINC000095591443	IF	Annotated	Mild	
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC(F)(F)F)cc1)CC2	ZINC000095591612	IF	Annotated	Anodyne	
NS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1	ZINC000095591867	IF	Annotated	Anodyne	
Cc1cn([C@H]2CCCN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O	ZINC000095591940	IF	Annotated	Anodyne	
NC(=O)c1nc(C2CC2)nc2c1CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2	ZINC000095592731	IF	Annotated	Anodyne	
CN(CCC[C@]1(O)[C@H]2CCN(C)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1	ZINC000095593119	IF	Annotated	Clean	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncs3)ccnc12	ZINC000095597467	IF	Annotated	Anodyne	
CC(=O)Nc1cc(Cc2cc3oc4cc(=O)c(NC(C)=O)cc-4nc3cc2CO)ccc1O	ZINC000095597527	IF	Annotated	Bother	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095598792	IF	Annotated	Anodyne	
O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccnc1	ZINC000095599117	IF	Annotated	Anodyne	 
O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccnc1	ZINC000095599118	IF	Annotated	Anodyne	 
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(C#N)cc3)cc1)[C@@H]2CO	ZINC000095599148	IF	Annotated	Mild	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095599413	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095599443	IF	Annotated	Anodyne	
O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095599572	IF	Annotated	Mild	
CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@H](CCO)N(C(C)=O)C2	ZINC000095599595	IF	Annotated	Anodyne	 
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095600137	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095600629	IF	Annotated	Anodyne	
COc1cccc([C@@H](C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC	ZINC000095600658	IF	Annotated	Mild	 
COc1cccc([C@H](C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC	ZINC000095600659	IF	Annotated	Mild	 
CCCCCCCCCCOc1nc(N)nc2c1ncn2CC(=O)N[C@@H](C)C(=O)OC	ZINC000095601191	IF	Annotated	Mild	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095601256	IF	Annotated	Anodyne	
CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO	ZINC000095601309	IF	Annotated	Mild	
COc1ccc(S(=O)(=O)NC[C@@H]2CC[C@H]3[C@H](CN3Cc3cc(F)ccc3F)O2)cc1	ZINC000095601657	IF	Annotated	Anodyne	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095601661	IF	Annotated	Mild	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccc(F)cc4n3)c2c1=O	ZINC000095601825	IF	Annotated	Mild	
COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2	ZINC000095602332	IF	Annotated	Anodyne	 
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095602670	IF	Annotated	Anodyne	
CC[C@@H](C(=O)O)N1Cc2sc(-c3ccn(C#Cc4ccccc4)n3)cc2S1(=O)=O	ZINC000095602977	IF	Annotated	Mild	
CC[C@H](C(=O)O)N1Cc2sc(-c3ccn(C#Cc4ccccc4)n3)cc2S1(=O)=O	ZINC000095602978	IF	Annotated	Mild	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095603440	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095603690	IF	Annotated	Anodyne	
C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1c[nH]c2ccccc12	ZINC000095604065	IF	Annotated	Anodyne	 
C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1c[nH]c2ccccc12	ZINC000095604066	IF	Annotated	Anodyne	 
COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095604264	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21	ZINC000095604298	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095604563	IF	Annotated	Anodyne	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccccc4n3)c2c1=O	ZINC000095604945	IF	Annotated	Mild	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095605133	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095605189	IF	Annotated	Anodyne	
CC(C)(C)OC(=O)C1CCN(c2ccc3c(c2)-n2c(nc4ncccc4c2=O)C3=O)CC1	ZINC000095605294	IF	Annotated	Anodyne	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095605392	IF	Annotated	Mild	
O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CO)CC3)c2C1	ZINC000095607152	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)NC[C@@H]1C	ZINC000095661060	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)NC[C@H]1C	ZINC000095661068	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(C(C)=O)C1	ZINC000095661283	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C)CC1	ZINC000095661406	IF	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095661793	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1	ZINC000095661797	IF	Annotated	Anodyne	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN(C)C2=O	ZINC000095661799	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095661960	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095661963	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095661980	IF	Annotated	Anodyne	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN(C)C2=O	ZINC000095661992	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CN(Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095662009	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC1CCCCC1)CC31CN(C)C1	ZINC000095662041	IF	Annotated	Anodyne	
CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095662102	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C)C1	ZINC000095662200	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095662336	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	ZINC000095662500	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1	ZINC000095662563	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	ZINC000095662671	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095662673	IF	Annotated	Anodyne	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN(C)C2=O	ZINC000095662685	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C)CC1	ZINC000095662787	IF	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CCCC3)C23CN(S(=O)(=O)CC)C3)cc1	ZINC000095662911	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095662928	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(=O)CCC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095663130	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@H]32)c1	ZINC000095663211	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C)CC1	ZINC000095663270	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1	ZINC000095663431	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	ZINC000095663685	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1	ZINC000095663834	IF	Annotated	Anodyne	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN(C)C2=O	ZINC000095664037	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1	ZINC000095664046	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	ZINC000095664140	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1	ZINC000095664220	IF	Annotated	Anodyne	
CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095664310	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(C(=O)CCC)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095664322	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C	ZINC000095664550	IF	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095664704	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	ZINC000095664749	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095664777	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C	ZINC000095664854	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	ZINC000095664879	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	ZINC000095664899	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095664930	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095664966	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C	ZINC000095664972	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	ZINC000095665016	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095665080	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095665259	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@@H]1C	ZINC000095665362	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(Cc2nccs2)C1	ZINC000095665940	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(Cc2nccs2)C1	ZINC000095665942	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CC2)C1	ZINC000095665945	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CC2)C1	ZINC000095666001	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095666097	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095666100	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CC2)C1	ZINC000095666209	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(C1)CN(C(=O)C1CCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095666272	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(C1)CN(C(=O)C1CCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095666274	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CC2)C1	ZINC000095666323	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CC2)C1	ZINC000095666469	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CC2)C1	ZINC000095666471	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC1CCCCC1)CC31CN(C)C1	ZINC000095666640	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095666710	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095666712	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095666739	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095666741	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C	ZINC000095666814	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095666825	IF	Annotated	Anodyne	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H]1C	ZINC000095667037	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095667058	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C)C[C@@H]1C	ZINC000095667088	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)NC[C@@H]1C	ZINC000095667444	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)NC[C@@H]1C	ZINC000095667535	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@H]1C	ZINC000095667543	IF	Annotated	Anodyne	
COc1cccc(CN2[C@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1	ZINC000095667582	IF	Annotated	Anodyne	
COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1	ZINC000095667584	IF	Annotated	Anodyne	
COc1cccc(CN2[C@@H](CO)[C@@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1	ZINC000095667588	IF	Annotated	Anodyne	
COc1cccc(CN2[C@@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1	ZINC000095667593	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095667595	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C	ZINC000095667598	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095667644	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccccc1	ZINC000095667840	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1	ZINC000095667844	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1	ZINC000095667851	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@@H]1C	ZINC000095667873	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095668273	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095668282	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095668302	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)NC[C@H]1C	ZINC000095668335	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095668366	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095668374	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095668451	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@H]1C	ZINC000095668572	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095668706	IF	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO	ZINC000095675130	IF	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO	ZINC000095675131	IF	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO	ZINC000095675132	IF	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO	ZINC000095675133	IF	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO	ZINC000095675134	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675269	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675270	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675271	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675272	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675273	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675274	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1	ZINC000095675275	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675388	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675389	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675390	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675391	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675392	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675393	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675394	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675395	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675396	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675397	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675398	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675399	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675400	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095675401	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095675402	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095676164	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095676165	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095676166	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095676167	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095676168	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095676169	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095676170	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095676171	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO	ZINC000095676172	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095676173	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095676174	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095677998	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095677999	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095678001	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095679370	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095679371	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095679372	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095679373	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095679374	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095679375	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095679376	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2	ZINC000095679630	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@H](C)CO2	ZINC000095679631	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@H](C)CO2	ZINC000095679632	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2	ZINC000095679633	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@H](C)CO2	ZINC000095679634	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2	ZINC000095679635	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@H](C)CO2	ZINC000095679636	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2	ZINC000095679637	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H]1C	ZINC000095679807	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H]1C	ZINC000095679809	IF	Annotated	Anodyne	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H]1C	ZINC000095679810	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H]1C	ZINC000095679811	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H]1C	ZINC000095679812	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095686800	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095686801	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095686802	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095686803	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095686804	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095686805	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095686806	IF	Annotated	Anodyne	
CCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]1C	ZINC000095687517	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@H]1C	ZINC000095688050	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C)C[C@@H]1C	ZINC000095688051	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@@H]1C	ZINC000095688052	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C)C[C@@H]1C	ZINC000095688053	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@H]1C	ZINC000095688054	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C)C[C@H]1C	ZINC000095688055	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@@H]1C	ZINC000095688056	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095688153	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095688154	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095688155	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095688156	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095688157	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095688158	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C	ZINC000095688167	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C	ZINC000095688168	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C	ZINC000095688169	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C	ZINC000095688170	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C	ZINC000095688171	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095688180	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095688181	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095688182	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095688183	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095688184	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095688185	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)NC[C@H]1C	ZINC000095688271	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)NC[C@@H]1C	ZINC000095688272	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)NC[C@@H]1C	ZINC000095688273	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)NC[C@H]1C	ZINC000095688274	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)NC[C@@H]1C	ZINC000095688275	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)NC[C@H]1C	ZINC000095688276	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688432	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095688433	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688434	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095688435	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688436	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095688437	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688438	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C	ZINC000095688764	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C	ZINC000095688765	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C	ZINC000095688766	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C	ZINC000095688767	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C	ZINC000095688768	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095689814	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095689816	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095689818	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095689821	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095689822	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095689824	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2	ZINC000095689826	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2	ZINC000095689828	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C	ZINC000095689831	IF	Annotated	Anodyne	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C	ZINC000095689832	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C	ZINC000095689835	IF	Annotated	Anodyne	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C	ZINC000095689837	IF	Annotated	Anodyne	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C	ZINC000095689838	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C	ZINC000095689841	IF	Annotated	Anodyne	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C	ZINC000095689842	IF	Annotated	Anodyne	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C	ZINC000095689844	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095689984	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095689986	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095689987	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095689990	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095689991	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095689993	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095689995	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095690011	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095690013	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095690015	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095690017	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095690019	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095690021	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	ZINC000095690023	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	ZINC000095690026	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C)C[C@H]1C	ZINC000095690835	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C)C[C@@H]1C	ZINC000095690839	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095690877	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@@H]1C	ZINC000095690911	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@@H]1C	ZINC000095690963	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C)C[C@H]1C	ZINC000095691086	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095691245	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@H]1C	ZINC000095691271	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095691318	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095691334	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095691336	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095691362	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095691455	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095691540	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095691692	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095691714	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095691899	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	ZINC000095691926	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	ZINC000095692059	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C	ZINC000095692756	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C	ZINC000095692807	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C	ZINC000095692854	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C	ZINC000095692897	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C	ZINC000095693130	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@H]1C	ZINC000095693238	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C	ZINC000095693252	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2	ZINC000095693488	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2	ZINC000095693492	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC)[C@H](C)CO2	ZINC000095693559	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@H](C)CO2	ZINC000095693768	IF	Annotated	Anodyne	
CCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H]1C	ZINC000095693806	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC)[C@@H](C)CO2	ZINC000095693896	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC)[C@@H](C)CO2	ZINC000095693919	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC)[C@H](C)CO2	ZINC000095693975	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C	ZINC000095699287	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C	ZINC000095699514	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C	ZINC000095699515	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O	ZINC000095699516	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C	ZINC000095699517	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O	ZINC000095699518	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C	ZINC000095699519	IF	Annotated	Mild	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	ZINC000095700128	IF	Annotated	Mild	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	ZINC000095700129	IF	Annotated	Mild	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	ZINC000095700130	IF	Annotated	Mild	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	ZINC000095700131	IF	Annotated	Mild	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	ZINC000095700132	IF	Annotated	Mild	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	ZINC000095700133	IF	Annotated	Mild	
CCCN(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095700415	IF	Annotated	Mild	
CCCN(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095700416	IF	Annotated	Mild	
CCCN(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095700417	IF	Annotated	Mild	
CCCN(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095700418	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095701702	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095701703	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095701704	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095701705	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CC1	ZINC000095701751	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)CC1CC1	ZINC000095701752	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	ZINC000095701753	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CC1	ZINC000095701754	IF	Annotated	Mild	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095701768	IF	Annotated	Mild	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095701769	IF	Annotated	Mild	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095701770	IF	Annotated	Mild	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095701771	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095708954	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095708955	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095708956	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095708957	IF	Annotated	Mild	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095708958	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C	ZINC000095709237	IF	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C	ZINC000095709238	IF	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O	ZINC000095709239	IF	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C	ZINC000095709240	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C	ZINC000095709241	IF	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C	ZINC000095709242	IF	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O	ZINC000095709243	IF	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C	ZINC000095709244	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C	ZINC000095709533	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C	ZINC000095709534	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O	ZINC000095709535	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C	ZINC000095709536	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C	ZINC000095709537	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C	ZINC000095709539	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O	ZINC000095709540	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C	ZINC000095709542	IF	Annotated	Mild	
CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095709599	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095709601	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095709603	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095709606	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095709608	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095709610	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095709612	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095709613	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095709740	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095709742	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095709744	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095709746	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095709748	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095709750	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095709752	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095709754	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	ZINC000095710234	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	ZINC000095710236	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	ZINC000095710238	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	ZINC000095710240	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	ZINC000095710242	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	ZINC000095710244	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	ZINC000095710246	IF	Annotated	Anodyne	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	ZINC000095710248	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C	ZINC000095711509	IF	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C	ZINC000095711511	IF	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O	ZINC000095711513	IF	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C	ZINC000095711515	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C	ZINC000095711517	IF	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C	ZINC000095711519	IF	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O	ZINC000095711521	IF	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C	ZINC000095711523	IF	Annotated	Anodyne	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095711805	IF	Annotated	Mild	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095711807	IF	Annotated	Mild	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095711809	IF	Annotated	Mild	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095711812	IF	Annotated	Mild	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095711814	IF	Annotated	Mild	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095711816	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C	ZINC000095712798	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O	ZINC000095712802	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C	ZINC000095712805	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C	ZINC000095712808	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O	ZINC000095712811	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C	ZINC000095712814	IF	Annotated	Mild	
CCCN(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095712817	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095712819	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095712823	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C	ZINC000095714487	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C	ZINC000095714489	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O	ZINC000095714490	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C	ZINC000095714493	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C	ZINC000095714494	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C	ZINC000095714496	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O	ZINC000095714498	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C	ZINC000095714500	IF	Annotated	Mild	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095714528	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095714530	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095714532	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095714534	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095714536	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095714538	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095714541	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095714543	IF	Annotated	Anodyne	
CCCN(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095714579	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095714581	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095714583	IF	Annotated	Anodyne	
CCCN(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095714584	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095715230	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095715232	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095715234	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095715235	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095715237	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095715239	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095715242	IF	Annotated	Anodyne	
CC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095715244	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C	ZINC000095715272	IF	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C	ZINC000095715274	IF	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O	ZINC000095715276	IF	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C	ZINC000095715278	IF	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C	ZINC000095715280	IF	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O	ZINC000095715282	IF	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C	ZINC000095715284	IF	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C	ZINC000095715615	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C	ZINC000095715618	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O	ZINC000095715619	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C	ZINC000095715622	IF	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C	ZINC000095715624	IF	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C	ZINC000095715626	IF	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O	ZINC000095715628	IF	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C	ZINC000095715630	IF	Annotated	Mild	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095715632	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095715634	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095715636	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095715637	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095715639	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095715641	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095715643	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095715644	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095715747	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095715749	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095715751	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095715754	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095715755	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095715757	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	ZINC000095715759	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	ZINC000095715762	IF	Annotated	Anodyne	
CCCN(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095726207	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095726210	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095726212	IF	Annotated	Anodyne	
CCCN(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095726214	IF	Annotated	Anodyne	
CCCN(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095726783	IF	Annotated	Mild	
CCCN(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095726786	IF	Annotated	Mild	
CCCN(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095726789	IF	Annotated	Mild	
CCCN(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095726792	IF	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095727495	IF	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095727499	IF	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095727502	IF	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095727504	IF	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095727507	IF	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095727509	IF	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095731308	IF	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095731544	IF	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095731835	IF	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095731933	IF	Annotated	Mild	
COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1	ZINC000095783927	IF	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COCc1ccc(OC)cc1)Oc1ccccc12	ZINC000095784793	IF	Annotated	Anodyne	
COc1ccc(COC[C@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1	ZINC000095784816	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C)C1	ZINC000095793700	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1	ZINC000095793718	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095793722	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095793723	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	ZINC000095793724	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	ZINC000095793725	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(C)=O)CC1	ZINC000095793744	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(C)=O)CC1	ZINC000095793745	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C)CC1	ZINC000095793864	IF	Annotated	Anodyne	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)O)O[C@H](CO)[C@@H]2O3)cc1	ZINC000095793990	IF	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095794072	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1	ZINC000095794156	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1	ZINC000095794163	IF	Annotated	Anodyne	
O=S(=O)(c1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CCC(F)(F)F	ZINC000095794229	IF	Annotated	Anodyne	
O=S(=O)(c1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CCC(F)(F)F	ZINC000095794231	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1	ZINC000095794296	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095794304	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095794316	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095794345	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1	ZINC000095794364	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCC3)[C@H](CO)O2)nn1	ZINC000095794380	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095794386	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095794490	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCC3)[C@H](CO)O2)nn1	ZINC000095794504	IF	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(CCC(F)(F)F)C23CN(C(=O)CN(C)C)C3)cc1	ZINC000095794648	IF	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H](CO)N2C(=O)C1CC1	ZINC000095794730	IF	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H](CO)N2C(=O)C1CC1	ZINC000095794731	IF	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@H](CO)N2C(=O)C1CC1	ZINC000095794732	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1	ZINC000095794817	IF	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095794832	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095794993	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795027	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795029	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795030	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095795032	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095795034	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095795036	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095795038	IF	Annotated	Anodyne	
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795039	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@H]2C1	ZINC000095795126	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1	ZINC000095795154	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1	ZINC000095795155	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1	ZINC000095795156	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO	ZINC000095795157	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO	ZINC000095795158	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1	ZINC000095795159	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO	ZINC000095795209	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO	ZINC000095795210	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1	ZINC000095795257	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1	ZINC000095795258	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1	ZINC000095795259	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO	ZINC000095795282	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1	ZINC000095795283	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO	ZINC000095795284	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095795285	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1	ZINC000095795286	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095795287	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095795303	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795304	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095795306	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095795308	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@H]23)cc1	ZINC000095795344	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095795345	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795346	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095795347	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095795348	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@H]23)cc1	ZINC000095795349	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1	ZINC000095795471	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	ZINC000095795472	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	ZINC000095795495	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO	ZINC000095795496	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	ZINC000095795498	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1	ZINC000095795500	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO	ZINC000095795501	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	ZINC000095795502	IF	Annotated	Mild	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1C(=O)C1CCCC1	ZINC000095795541	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1cccnc1	ZINC000095795557	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1cccnc1	ZINC000095795574	IF	Annotated	Anodyne	
O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095795581	IF	Annotated	Mild	
O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	ZINC000095795582	IF	Annotated	Mild	
O=C(c1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095795583	IF	Annotated	Mild	
O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	ZINC000095795584	IF	Annotated	Mild	
O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	ZINC000095795585	IF	Annotated	Mild	
O=C(c1ccccc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095795609	IF	Annotated	Mild	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795680	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795695	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095795696	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795697	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095795698	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095795699	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095795758	IF	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095795759	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095795827	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1	ZINC000095795828	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1	ZINC000095795829	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)c1	ZINC000095795830	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1	ZINC000095795831	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)c1	ZINC000095795846	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1	ZINC000095795847	IF	Annotated	Anodyne	
COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095795848	IF	Annotated	Anodyne	
O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095795861	IF	Annotated	Mild	
O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	ZINC000095795862	IF	Annotated	Mild	
CCCNC(=O)N1CC2(C1)CN(C(=O)CCC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095796091	IF	Annotated	Anodyne	
CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796117	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(C(=O)CCC)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095796148	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2cccs2)CC1	ZINC000095796155	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(S(=O)(=O)c2cccs2)CC1	ZINC000095796157	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796204	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796205	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(C)CC1	ZINC000095796229	IF	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@@H](c2ccc(/C=C/c3ccccc3)cc2)C12CN(S(C)(=O)=O)C2	ZINC000095796266	IF	Annotated	Anodyne	
CCCC(=O)N1CCC2(CC1)CN(C(C)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796303	IF	Annotated	Anodyne	
CCCC(=O)N1CCC2(CC1)CN(C(C)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796304	IF	Annotated	Anodyne	
COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1	ZINC000095796510	IF	Annotated	Anodyne	
COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1	ZINC000095796511	IF	Annotated	Anodyne	
CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H](CO)N2S(=O)(=O)CC	ZINC000095796520	IF	Annotated	Anodyne	
CCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccc(C)cc3)cc1)[C@H](CO)N2S(=O)(=O)CC	ZINC000095796521	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CN(C(=O)Nc2ccc(F)cc2F)C1	ZINC000095796625	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	ZINC000095796694	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	ZINC000095796696	IF	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCOCC3)C23CN(C(=O)NC(C)C)C3)cc1	ZINC000095796747	IF	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CCOCC3)C23CN(C(=O)NC(C)C)C3)cc1	ZINC000095796748	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(CC3CC3)C23CN(S(C)(=O)=O)C3)cc1	ZINC000095796801	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N(CC3CC3)C23CN(S(C)(=O)=O)C3)cc1	ZINC000095796802	IF	Annotated	Anodyne	
COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N(CC3CC3)C23CN(S(C)(=O)=O)C3)cc1	ZINC000095796803	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCC3)[C@H](CO)O2)nn1	ZINC000095796814	IF	Annotated	Anodyne	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)c1	ZINC000095796822	IF	Annotated	Mild	
O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095796823	IF	Annotated	Anodyne	
O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095796833	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095796834	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1	ZINC000095796835	IF	Annotated	Mild	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095796862	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095796865	IF	Annotated	Anodyne	
O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095796870	IF	Annotated	Mild	
O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095796896	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO	ZINC000095796922	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1	ZINC000095796923	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095796937	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095796942	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095796964	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO	ZINC000095796971	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095796976	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1	ZINC000095797011	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCC3)[C@H](CO)O2)nn1	ZINC000095797024	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095797056	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095797064	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO	ZINC000095797107	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095797116	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO	ZINC000095797139	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095797147	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO	ZINC000095797156	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1	ZINC000095797171	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095797190	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095797210	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO	ZINC000095797228	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1	ZINC000095797234	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO	ZINC000095797235	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1	ZINC000095797236	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1	ZINC000095797249	IF	Annotated	Anodyne	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797275	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1	ZINC000095797276	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797277	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797278	IF	Annotated	Mild	
O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095797285	IF	Annotated	Mild	
O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095797303	IF	Annotated	Mild	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2CC1CCCC1	ZINC000095797337	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCC1	ZINC000095797345	IF	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO	ZINC000095797401	IF	Annotated	Anodyne	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1	ZINC000095797552	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1	ZINC000095797553	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095797554	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797555	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797575	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797576	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095797577	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095797579	IF	Annotated	Mild	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095797590	IF	Annotated	Anodyne	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095797664	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095797665	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095797666	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095797667	IF	Annotated	Mild	
O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095797668	IF	Annotated	Mild	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCCCC2)C3)cc1	ZINC000095797688	IF	Annotated	Anodyne	
O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095797704	IF	Annotated	Mild	
CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1	ZINC000095797725	IF	Annotated	Anodyne	
N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1	ZINC000095797757	IF	Annotated	Mild	
N#Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1	ZINC000095797758	IF	Annotated	Mild	
N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@H]34)cc2)cc1	ZINC000095797759	IF	Annotated	Mild	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095797760	IF	Annotated	Mild	
N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1	ZINC000095797761	IF	Annotated	Mild	
N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@H]34)cc2)cc1	ZINC000095797762	IF	Annotated	Mild	
N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095797792	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@H]23)cc1	ZINC000095797806	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1	ZINC000095797807	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@H]23)cc1	ZINC000095797808	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1	ZINC000095797809	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1	ZINC000095797810	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4ccccc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095797811	IF	Annotated	Mild	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12	ZINC000095797888	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](c3ccc(C4=CCCC4)cc3)[C@H](CO)N12	ZINC000095797889	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12	ZINC000095797890	IF	Annotated	Anodyne	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12	ZINC000095797891	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797896	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797897	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797898	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797899	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797900	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797901	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797908	IF	Annotated	Mild	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797909	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1	ZINC000095797910	IF	Annotated	Mild	
CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095797911	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095798108	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095798109	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095798110	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095798111	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095798112	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095798113	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095798114	IF	Annotated	Mild	
O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095798122	IF	Annotated	Mild	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1	ZINC000095798157	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095798158	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1	ZINC000095798159	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO	ZINC000095798160	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095798161	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095798162	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO	ZINC000095798163	IF	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095798164	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095798347	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095798371	IF	Annotated	Mild	
O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095798400	IF	Annotated	Mild	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095798403	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095798415	IF	Annotated	Mild	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095798426	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C)[C@@H](C(=O)Nc3ccccc3)[C@@H]2CO)cc1	ZINC000095798434	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCCC1	ZINC000095798455	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095798467	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095798468	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095798488	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095798513	IF	Annotated	Anodyne	
CCCCN1C2=N[C@@H]3C=CC=CN3C(=O)C2=C[C@@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C	ZINC000095798580	IF	Annotated	Mild	
CCCCN1C2=N[C@@H]3C=CC=CN3C(=O)C2=C[C@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C	ZINC000095798581	IF	Annotated	Mild	
CCCCN1C2=N[C@H]3C=CC=CN3C(=O)C2=C[C@@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C	ZINC000095798582	IF	Annotated	Mild	
CCCCN1C2=N[C@H]3C=CC=CN3C(=O)C2=C[C@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C	ZINC000095798583	IF	Annotated	Mild	
Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O	ZINC000095808876	IF	Annotated	Reactive	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095864435	IF	Annotated	Anodyne	
O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1	ZINC000095864438	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095864451	IF	Annotated	Mild	
CN1[C@H](C(=O)NC2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21	ZINC000095864452	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095864502	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095864503	IF	Annotated	Mild	
O=C(NC1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1	ZINC000095864557	IF	Annotated	Anodyne	
CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095864804	IF	Annotated	Anodyne	
COc1cc(CN2CC3(CN(C)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1	ZINC000095864817	IF	Annotated	Anodyne	
COc1cc(CN2CC3(CN(C)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1	ZINC000095864890	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095864965	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095864966	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(Cc2ccccc2OC)C1	ZINC000095865028	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(Cc2ccccc2OC)C1	ZINC000095865069	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)CC2CC2)C1	ZINC000095865091	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)CC2CC2)C1	ZINC000095865093	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(C(=O)Nc2ccc(F)cc2F)C1	ZINC000095865154	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(=O)Nc2ccc(F)cc2F)C1	ZINC000095865156	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CCN(Cc3cncnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	ZINC000095865283	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CCN(Cc3cncnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	ZINC000095865284	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CCN(C(C)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095865332	IF	Annotated	Anodyne	
CCCNC(=O)N1CC2(CCN(C(C)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095865333	IF	Annotated	Anodyne	
COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1	ZINC000095865398	IF	Annotated	Anodyne	
COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1	ZINC000095865399	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000095865433	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(C)=O)C1	ZINC000095865566	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(C)=O)C1	ZINC000095865567	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C)CC1	ZINC000095865606	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C)CC1	ZINC000095865607	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095865622	IF	Annotated	Mild	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095865741	IF	Annotated	Anodyne	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095865742	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1	ZINC000095865999	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@H]34)cc2)cc1	ZINC000095866000	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095866099	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)c1	ZINC000095866139	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1	ZINC000095866140	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1	ZINC000095866141	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095866142	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1	ZINC000095866158	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095866160	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1	ZINC000095866162	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)c1	ZINC000095866164	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095866174	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095866175	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095866176	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095866177	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095866178	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095866211	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095866212	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095866214	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095866216	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095866218	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095866219	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095866221	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095866242	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095866244	IF	Annotated	Mild	
COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095866246	IF	Annotated	Mild	
COc1cc(-n2nc3c(Br)cc(N)c(Cl)c3n2)c(NC(C)=O)cc1N	ZINC000095866311	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095866423	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095866425	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1	ZINC000095866427	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1	ZINC000095866429	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO	ZINC000095866526	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1	ZINC000095866635	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO	ZINC000095866647	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)cc1	ZINC000095866676	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095866677	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1	ZINC000095866678	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095866680	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1	ZINC000095866682	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)cc1	ZINC000095866684	IF	Annotated	Anodyne	 
Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1	ZINC000095866687	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1	ZINC000095866705	IF	Annotated	Anodyne	
O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095866710	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095866755	IF	Annotated	Mild	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1	ZINC000095866825	IF	Annotated	Mild	
O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095866858	IF	Annotated	Mild	
O=C(NC1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095866903	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1	ZINC000095866981	IF	Annotated	Mild	
O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095866988	IF	Annotated	Mild	
O=C(NC1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CC1CCOCC1	ZINC000095866990	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	ZINC000095867005	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095867009	IF	Annotated	Mild	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CC1	ZINC000095867016	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(C(C)=O)C1	ZINC000095867679	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1	ZINC000095867701	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1	ZINC000095867702	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@H]1C	ZINC000095867946	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO	ZINC000095867976	IF	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO	ZINC000095867992	IF	Annotated	Anodyne	
CCC(=O)N1CC2(C1)CN(Cc1nccs1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095868430	IF	Annotated	Anodyne	
CCC(=O)N1CC2(C1)CN(Cc1nccs1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095868431	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CN(Cc3ccncc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095868478	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CN(Cc3ccncc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095868479	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(CC2CC2)C1	ZINC000095868517	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(CC2CC2)C1	ZINC000095868518	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)NC(C)C)C1	ZINC000095868526	IF	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)NC(C)C)C1	ZINC000095868527	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(C)=O)C1	ZINC000095868532	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CCN(C(C)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095868548	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CCN(C(C)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095868549	IF	Annotated	Anodyne	 
CCCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095868562	IF	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095868563	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)NC(C)C)CC1	ZINC000095868564	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)NC(C)C)CC1	ZINC000095868565	IF	Annotated	Anodyne	
COc1cccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1	ZINC000095868566	IF	Annotated	Anodyne	
COc1cccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1	ZINC000095868567	IF	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(C)=O)C1	ZINC000095868600	IF	Annotated	Anodyne	
CCC(=O)N1CC2(CN(Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095868740	IF	Annotated	Anodyne	
O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1	ZINC000095868796	IF	Annotated	Anodyne	
O=C(c1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095868797	IF	Annotated	Anodyne	
O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095868837	IF	Annotated	Anodyne	
O=C(c1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO	ZINC000095868838	IF	Annotated	Anodyne	
O=C(c1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095868839	IF	Annotated	Anodyne	
O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)C1CCCC1	ZINC000095869171	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@@H](CN3Cc3cc(F)ccc3F)O2)cc1	ZINC000095869182	IF	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCCCC2)C3)cc1	ZINC000095869197	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1	ZINC000095869213	IF	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCCCC2)C3)cc1	ZINC000095869219	IF	Annotated	Anodyne	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H]3[C@H](CN3Cc3cc(F)ccc3F)O2)cc1	ZINC000095869281	IF	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CCCC1	ZINC000095869322	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095869359	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)Nc4ccccc4)N(C)[C@@H]32)cc1	ZINC000095869394	IF	Annotated	Anodyne	
O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1	ZINC000095869407	IF	Annotated	Anodyne	
O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1	ZINC000095869410	IF	Annotated	Anodyne	
O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095869500	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095869512	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095869513	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095869514	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095869515	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095869516	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095869517	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095869518	IF	Annotated	Anodyne	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095869519	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095869520	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095869521	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095869522	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095869523	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095869524	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095869525	IF	Annotated	Mild	
O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095869526	IF	Annotated	Mild	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)cc1	ZINC000095869531	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1	ZINC000095869532	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1	ZINC000095869533	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1	ZINC000095869554	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095869555	IF	Annotated	Anodyne	
Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)cc1	ZINC000095869556	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccn4)C[C@@H]23)cc1	ZINC000095869557	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccn4)C[C@@H]23)cc1	ZINC000095869558	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)Cc4ccccn4)CC(=O)N3[C@H]2CO)cc1	ZINC000095869559	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095869598	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095869599	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095869600	IF	Annotated	Anodyne	 
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095869601	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095869602	IF	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095869635	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccn4)C[C@@H]23)cc1	ZINC000095871303	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccn4)C[C@H]23)cc1	ZINC000095871304	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccn4)CC(=O)N3[C@H]2CO)cc1	ZINC000095871305	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	ZINC000095871340	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095871341	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095871342	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	ZINC000095871343	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095871344	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	ZINC000095871365	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	ZINC000095871366	IF	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095871367	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871371	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871372	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871373	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871374	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095871375	IF	Annotated	Mild	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095871376	IF	Annotated	Mild	
COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095871420	IF	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	ZINC000095871451	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095871468	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095871469	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095871470	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095871471	IF	Annotated	Anodyne	
COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccn5)C[C@@H]34)cc2)cc1	ZINC000095871503	IF	Annotated	Anodyne	
COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccn5)C[C@H]34)cc2)cc1	ZINC000095871504	IF	Annotated	Anodyne	
COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccccn5)C[C@@H]34)cc2)cc1	ZINC000095871505	IF	Annotated	Anodyne	
COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1	ZINC000095871506	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095871512	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)c1	ZINC000095871513	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)c1	ZINC000095871514	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095871515	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@H]34)cc2)c1	ZINC000095871516	IF	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)c1	ZINC000095871517	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095871543	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095871544	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095871545	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095871546	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095871588	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095871589	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095871590	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095871591	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095871592	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095871627	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095871628	IF	Annotated	Anodyne	
O=C(c1ccccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095871629	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095871630	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095871631	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095871632	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@H]1C	ZINC000095871714	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@@H]1C	ZINC000095871736	IF	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095871828	IF	Annotated	Mild	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@H]1C	ZINC000095871875	IF	Annotated	Anodyne	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	ZINC000095871884	IF	Annotated	Mild	
O=C(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1	ZINC000095871901	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C#CC5CCCC5)cc4[C@H]32)c1	ZINC000095871951	IF	Annotated	Mild	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@H]1C	ZINC000095871973	IF	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)NC[C@@H]1C	ZINC000095872020	IF	Annotated	Anodyne	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C	ZINC000095872022	IF	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@@H]1C	ZINC000095872024	IF	Annotated	Anodyne	
NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	ZINC000095872201	IF	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095873127	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095873128	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095873129	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095873130	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095873131	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095873132	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095873133	IF	Annotated	Mild	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095873134	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO	ZINC000095874030	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1	ZINC000095874031	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1	ZINC000095874032	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1	ZINC000095874033	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1	ZINC000095874034	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO	ZINC000095874035	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1	ZINC000095874036	IF	Annotated	Mild	
CC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C(=O)N(C)C)c3)cc1)[C@@H]2CO	ZINC000095874400	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095874401	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095874402	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095874403	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@H]2C1	ZINC000095874404	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095874405	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@H]2C1	ZINC000095874406	IF	Annotated	Anodyne	
CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C(=O)N(C)C)c3)cc1)[C@@H]2CO	ZINC000095874407	IF	Annotated	Anodyne	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1	ZINC000095875166	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875167	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875168	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875169	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1	ZINC000095875170	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1	ZINC000095875171	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1	ZINC000095875172	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875173	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1	ZINC000095875174	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1	ZINC000095875175	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1	ZINC000095875176	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1	ZINC000095875177	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875178	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875179	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875180	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1	ZINC000095875181	IF	Annotated	Mild	
O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875190	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095875191	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095875192	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095875193	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875194	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875195	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875196	IF	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095875197	IF	Annotated	Anodyne	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000095875252	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(C#N)cc3)cc1)[C@@H]2CO	ZINC000095875253	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	ZINC000095875254	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	ZINC000095875255	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	ZINC000095875256	IF	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000095875257	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1	ZINC000095875516	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1	ZINC000095875517	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	ZINC000095875518	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO	ZINC000095875519	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO	ZINC000095875520	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	ZINC000095875521	IF	Annotated	Mild	
O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	ZINC000095875522	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1	ZINC000095877004	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877005	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	ZINC000095877006	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	ZINC000095877007	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877008	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1	ZINC000095877009	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	ZINC000095877010	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877011	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877012	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877013	IF	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1	ZINC000095877014	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	ZINC000095877015	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877016	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877017	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	ZINC000095877018	IF	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1	ZINC000095877019	IF	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1	ZINC000095877258	IF	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1	ZINC000095877259	IF	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1	ZINC000095877260	IF	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1	ZINC000095877261	IF	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1	ZINC000095877262	IF	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1	ZINC000095877263	IF	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1	ZINC000095877264	IF	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1	ZINC000095877265	IF	Annotated	Mild	
OC[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12	ZINC000095877313	IF	Annotated	Mild	
OC[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12	ZINC000095877314	IF	Annotated	Mild	
OC[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12	ZINC000095877315	IF	Annotated	Mild	
OC[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12	ZINC000095877316	IF	Annotated	Mild	
OC[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21	ZINC000095877317	IF	Annotated	Mild	
OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21	ZINC000095877318	IF	Annotated	Mild	
OC[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12	ZINC000095877319	IF	Annotated	Mild	
OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12	ZINC000095877320	IF	Annotated	Mild	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5cccc(F)c5)cc4[C@@H]32)c1	ZINC000095877686	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5cccc(F)c5)cc4[C@H]32)c1	ZINC000095877687	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(F)c5)cc4[C@@H]32)c1	ZINC000095877688	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(F)c4)ccc2N[C@H]3CO)c1	ZINC000095877689	IF	Annotated	Anodyne	
CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@H]1CO	ZINC000095877796	IF	Annotated	Mild	
CN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO	ZINC000095877797	IF	Annotated	Mild	
CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO	ZINC000095877925	IF	Annotated	Mild	
COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)cc1	ZINC000095878176	IF	Annotated	Mild	
COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H](CO)N3)cc1	ZINC000095878177	IF	Annotated	Mild	
CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO	ZINC000095878186	IF	Annotated	Anodyne	
CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO	ZINC000095878187	IF	Annotated	Anodyne	
CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO	ZINC000095878188	IF	Annotated	Anodyne	
CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO	ZINC000095878189	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21	ZINC000095878222	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21	ZINC000095878223	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO	ZINC000095878224	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21	ZINC000095878225	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@@H]32)c1	ZINC000095878289	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@@H]32)c1	ZINC000095878290	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccc(F)cc4)ccc2N[C@H]3CO)c1	ZINC000095878291	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@H]32)c1	ZINC000095878292	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)c1	ZINC000095878541	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)c1	ZINC000095878542	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@H]32)c1	ZINC000095878543	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@H]3CO)c1	ZINC000095878544	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21	ZINC000095878580	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO	ZINC000095878581	IF	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@H]21	ZINC000095878582	IF	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1	ZINC000095878886	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C)c1ccccc1	ZINC000095878905	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C)c1ccccc1	ZINC000095878906	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C)c1ccccc1	ZINC000095878907	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C)c1ccccc1	ZINC000095878908	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1	ZINC000095878909	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1	ZINC000095878910	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO)c1ccccc1	ZINC000095878911	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO)c1ccccc1	ZINC000095878912	IF	Annotated	Anodyne	
CC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21	ZINC000095878917	IF	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1	ZINC000095878918	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO	ZINC000095878954	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO	ZINC000095878955	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCCC1	ZINC000095878960	IF	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCCC1)[C@@H]2CO	ZINC000095878961	IF	Annotated	Anodyne	
O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CC1	ZINC000095879126	IF	Annotated	Anodyne	
O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095879127	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccn1	ZINC000095879172	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccn1	ZINC000095879173	IF	Annotated	Anodyne	
O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095879245	IF	Annotated	Anodyne	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CC1	ZINC000095879246	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccc(F)cc2)c3=O)[C@@H]1CO	ZINC000095879265	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2	ZINC000095879266	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CCC	ZINC000095879381	IF	Annotated	Anodyne	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1CCC	ZINC000095879382	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CCC	ZINC000095879385	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC	ZINC000095879386	IF	Annotated	Anodyne	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1CCC	ZINC000095879387	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CCC	ZINC000095879388	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2CCC	ZINC000095879389	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC	ZINC000095879390	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccc1	ZINC000095879411	IF	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccc1)[C@@H]2CO	ZINC000095879412	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCc1ccccc1	ZINC000095879419	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1	ZINC000095879420	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2Cc1ccccc1	ZINC000095879423	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1	ZINC000095879424	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO	ZINC000095879439	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2	ZINC000095879440	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2CCC	ZINC000095879445	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC	ZINC000095879446	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C)c1ccccc1	ZINC000095879447	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C)c1ccccc1	ZINC000095879448	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C)c1ccccc1	ZINC000095879449	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C)c1ccccc1	ZINC000095879450	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C)c1ccccc1	ZINC000095879451	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C)c1ccccc1	ZINC000095879452	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C)c1ccccc1	ZINC000095879453	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C)c1ccccc1	ZINC000095879454	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2Cc1ccccc1	ZINC000095879608	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1	ZINC000095879609	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1	ZINC000095879694	IF	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO	ZINC000095879695	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccn1	ZINC000095879763	IF	Annotated	Anodyne	
CCN1[C@H](C(=O)NCc2ccccn2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21	ZINC000095879764	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1ccccc1	ZINC000095879792	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1	ZINC000095879793	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccc1F	ZINC000095879808	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1ccccc1F	ZINC000095879809	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1	ZINC000095879849	IF	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO	ZINC000095879850	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1	ZINC000095879857	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1	ZINC000095879858	IF	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1	ZINC000095879893	IF	Annotated	Anodyne	
CCC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	ZINC000095879894	IF	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO	ZINC000095879923	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1	ZINC000095879924	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccncc1	ZINC000095879948	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1	ZINC000095879949	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1	ZINC000095879972	IF	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO	ZINC000095879973	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1	ZINC000095880022	IF	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO	ZINC000095880023	IF	Annotated	Anodyne	
CN1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21	ZINC000095880069	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1	ZINC000095880070	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2CCC	ZINC000095880118	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC	ZINC000095880119	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1Cc1ccccc1	ZINC000095880316	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1Cc1ccccc1	ZINC000095880317	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1	ZINC000095880515	IF	Annotated	Anodyne	
CCN1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21	ZINC000095880516	IF	Annotated	Anodyne	
O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095880525	IF	Annotated	Anodyne	
O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CC1	ZINC000095880526	IF	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1	ZINC000095880591	IF	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CCCC1	ZINC000095880592	IF	Annotated	Anodyne	
O=C(O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCCC1	ZINC000095880619	IF	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCCCC1	ZINC000095880620	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1	ZINC000095880689	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095880734	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CC1CC1	ZINC000095880735	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1	ZINC000095880736	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1ccncc1	ZINC000095880737	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1	ZINC000095880750	IF	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO	ZINC000095880751	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1ccccc1	ZINC000095880819	IF	Annotated	Anodyne	
CCN1[C@H](C(=O)NCCc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	ZINC000095880820	IF	Annotated	Anodyne	
CCCN1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21	ZINC000095880833	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1	ZINC000095880834	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CCc1ccccc1	ZINC000095880843	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CCc1ccccc1	ZINC000095880844	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2F)c3=O)[C@@H]1CO	ZINC000095880855	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2	ZINC000095880856	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1cccnc1	ZINC000095880954	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1	ZINC000095880955	IF	Annotated	Anodyne	
O=C([C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO)N1CCc2ccccc2C1	ZINC000095880980	IF	Annotated	Anodyne	
O=C([C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO)N1CCc2ccccc2C1	ZINC000095880981	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1	ZINC000095880982	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1ccccc1	ZINC000095880983	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2)c1ccccc1	ZINC000095880992	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2F)c3=O)[C@@H]1CO)c1ccccc1	ZINC000095880993	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2F)c3=O)[C@@H]1CO)c1ccccc1	ZINC000095880994	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)[C@@H]2N1C(=O)CC1CC1	ZINC000095881047	IF	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)[C@H]2N1C(=O)CC1CC1	ZINC000095881048	IF	Annotated	Anodyne	
CCCN1[C@H](C(=O)NCC(F)(F)F)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21	ZINC000095881051	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC(F)(F)F	ZINC000095881052	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO)c1ccccc1	ZINC000095881078	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO)c1ccccc1	ZINC000095881079	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2)c1ccccc1	ZINC000095881080	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2)c1ccccc1	ZINC000095881081	IF	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCCc1ccccc1)[C@@H]2CO	ZINC000095881096	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1ccccc1	ZINC000095881097	IF	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2CCc1ccccc1	ZINC000095881102	IF	Annotated	Anodyne	
O=C(O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1	ZINC000095881103	IF	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1CCC	ZINC000095881144	IF	Annotated	Anodyne	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1CCC	ZINC000095881145	IF	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccc1)[C@@H]2CO	ZINC000095881176	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccc1	ZINC000095881177	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)C1CCCC1	ZINC000095881207	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)C1CCCC1	ZINC000095881208	IF	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1CCC(F)(F)F	ZINC000095881221	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CCC(F)(F)F	ZINC000095881222	IF	Annotated	Anodyne	
CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@@H]2CO	ZINC000095881227	IF	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1ccccc1	ZINC000095881228	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1	ZINC000095881284	IF	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO	ZINC000095881285	IF	Annotated	Anodyne	
CCCN1[C@H](C(=O)NCc2ccccn2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	ZINC000095881314	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccn1	ZINC000095881315	IF	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1	ZINC000095881429	IF	Annotated	Anodyne	
CC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	ZINC000095881430	IF	Annotated	Anodyne	
O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2	ZINC000095881435	IF	Annotated	Anodyne	
O=C(NCc1ccc(F)cc1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO	ZINC000095881436	IF	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1ccccc1	ZINC000095881446	IF	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@@H]2CO	ZINC000095881447	IF	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CCC(F)(F)F	ZINC000095881448	IF	Annotated	Anodyne	
CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CCC(F)(F)F	ZINC000095881449	IF	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CCCCC1	ZINC000095881495	IF	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CCCCC1)[C@@H]2CO	ZINC000095881496	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1	ZINC000095881523	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CC1CCCC1	ZINC000095881524	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCC(F)(F)F	ZINC000095881540	IF	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F	ZINC000095881541	IF	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@@H]1N[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@H]1CO	ZINC000095881546	IF	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1	ZINC000095881559	IF	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO	ZINC000095881560	IF	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CCCCC1	ZINC000095881853	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)Nc4ccccc4)[C@@H]3N2C)cc1	ZINC000095884555	IF	Annotated	Anodyne	
COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)Nc4ccccc4)[C@H]3N2C)cc1	ZINC000095884556	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F)c1ccccc1	ZINC000095884618	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F)c1ccccc1	ZINC000095884619	IF	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F)c1ccccc1	ZINC000095884620	IF	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F)c1ccccc1	ZINC000095884621	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884950	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884951	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884952	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884953	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884954	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884955	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1	ZINC000095884956	IF	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885220	IF	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885221	IF	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885222	IF	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885223	IF	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885224	IF	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885225	IF	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1	ZINC000095885226	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886788	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886789	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886790	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886791	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886792	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886793	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886794	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1	ZINC000095886795	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1	ZINC000095886895	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1	ZINC000095886896	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1	ZINC000095886897	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1	ZINC000095886898	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1	ZINC000095886899	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886900	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886901	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886902	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886903	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886904	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886905	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886906	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1	ZINC000095886907	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887892	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887893	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887894	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887895	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887896	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887897	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1	ZINC000095887898	IF	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888043	IF	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888044	IF	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888045	IF	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888046	IF	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888047	IF	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888048	IF	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	ZINC000095888049	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888228	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888229	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888230	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888231	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888232	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888233	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1	ZINC000095888234	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2	ZINC000095888434	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	ZINC000095888435	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2	ZINC000095888436	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	ZINC000095888437	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	ZINC000095888438	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	ZINC000095888439	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@H]1CO2	ZINC000095888440	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@H]1CO2	ZINC000095888441	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	ZINC000095888450	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2	ZINC000095888451	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	ZINC000095888452	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2	ZINC000095888453	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	ZINC000095888454	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@H]1CO2	ZINC000095888455	IF	Annotated	Anodyne	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	ZINC000095888456	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095888978	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095888979	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095888980	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095888981	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095888982	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095888983	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095888984	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095889029	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095889030	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095889031	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095889032	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095889033	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095889034	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095889035	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095889036	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095889062	IF	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095889063	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095889064	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095889065	IF	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095889066	IF	Annotated	Anodyne	 
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	ZINC000095889067	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	ZINC000095889517	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	ZINC000095889518	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	ZINC000095889519	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	ZINC000095889520	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	ZINC000095889521	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	ZINC000095889522	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	ZINC000095889523	IF	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	ZINC000095889524	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095891685	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095891686	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095891687	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095891688	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095891689	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095891690	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095891851	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095891852	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095891853	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095891854	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095891855	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095891856	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095891857	IF	Annotated	Anodyne	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095891858	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095891947	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095891948	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095891949	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095891950	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095891951	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095891952	IF	Annotated	Anodyne	 
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095891953	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095891954	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095892167	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095892168	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095892169	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095892170	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095892171	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095892172	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095892173	IF	Annotated	Anodyne	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095892174	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095892368	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095892369	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095892370	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095892371	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095892372	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095892373	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095892374	IF	Annotated	Anodyne	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095892375	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892377	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892378	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892379	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892380	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892381	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892382	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892383	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095892384	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1cccc(F)c1	ZINC000095893382	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1	ZINC000095893383	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1	ZINC000095893384	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1cccc(F)c1	ZINC000095893385	IF	Annotated	Anodyne	
O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095893410	IF	Annotated	Anodyne	
O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095893411	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3[C@@H]2[C@@H]1CO	ZINC000095893470	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@H]21	ZINC000095893471	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21	ZINC000095893472	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21	ZINC000095893473	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21	ZINC000095893543	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3ccccc3[C@@H]2[C@@H]1CO	ZINC000095893544	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21	ZINC000095893545	IF	Annotated	Anodyne	
O=C(C1CCCC1)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@H]21	ZINC000095893546	IF	Annotated	Anodyne	
O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095893567	IF	Annotated	Anodyne	
O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095893568	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2cccnc2)c1	ZINC000095893840	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2cccnc2)c1	ZINC000095893841	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2cccnc2)c1	ZINC000095893842	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)CC2CC2)c1	ZINC000095893922	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccccn2)c1	ZINC000095893942	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccccn2)c1	ZINC000095893943	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccn2)c1	ZINC000095893944	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)CC2CC2)c1	ZINC000095893963	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)CC2CC2)c1	ZINC000095893965	IF	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1	ZINC000095893991	IF	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1	ZINC000095893992	IF	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1	ZINC000095893993	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)CC2CC2)c1	ZINC000095894005	IF	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1	ZINC000095894009	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095894351	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095894352	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095894353	IF	Annotated	Anodyne	
O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095894354	IF	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894374	IF	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894375	IF	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894376	IF	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894377	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)Cc2ccccn2)cc1	ZINC000095894507	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)Cc2ccccn2)cc1	ZINC000095894508	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)Cc2ccccn2)cc1	ZINC000095894509	IF	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)Cc2ccccn2)cc1	ZINC000095894510	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3CC2CCOCC2)c1	ZINC000095894556	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3CC2CCOCC2)c1	ZINC000095894557	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3CC2CCOCC2)c1	ZINC000095894558	IF	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3CC2CCOCC2)c1	ZINC000095894559	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	ZINC000095894633	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	ZINC000095894634	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	ZINC000095894635	IF	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	ZINC000095894636	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2cccnc2)cc1	ZINC000095894701	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2cccnc2)cc1	ZINC000095894702	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2cccnc2)cc1	ZINC000095894703	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2cccnc2)cc1	ZINC000095894704	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894737	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894738	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894739	IF	Annotated	Anodyne	
O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095894740	IF	Annotated	Anodyne	
COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1cccnc1	ZINC000095894749	IF	Annotated	Anodyne	
COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1cccnc1	ZINC000095894750	IF	Annotated	Anodyne	
COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1cccnc1	ZINC000095894751	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1F	ZINC000095894769	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1F	ZINC000095894770	IF	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1F	ZINC000095894771	IF	Annotated	Anodyne	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)c1	ZINC000095897501	IF	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)c1	ZINC000095897502	IF	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)cc1	ZINC000095897557	IF	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)cc1	ZINC000095897558	IF	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)cc1	ZINC000095897559	IF	Annotated	Mild	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899281	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899282	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899283	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899284	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899285	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899286	IF	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899287	IF	Annotated	Anodyne	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899288	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899346	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899347	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899348	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899349	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899350	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899351	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899352	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899353	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095899376	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095899377	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095899378	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095899379	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2	ZINC000095899380	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095899381	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2	ZINC000095899382	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)C1CCC1	ZINC000095899494	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)C1CCC1	ZINC000095899495	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)C1CCC1	ZINC000095899496	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)C1CCC1	ZINC000095899497	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)C1CCC1	ZINC000095899498	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)C1CCC1	ZINC000095899499	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)C1CCC1	ZINC000095899500	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)C1CCC1	ZINC000095899501	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899951	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899952	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899953	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899954	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899955	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899956	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899957	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899958	IF	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899988	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095899989	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095899990	IF	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899991	IF	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095899992	IF	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095899993	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095900485	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900486	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2	ZINC000095900487	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900488	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2	ZINC000095900489	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900714	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900715	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900716	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900717	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900718	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900719	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900720	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900721	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095900782	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095900783	IF	Annotated	Anodyne	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095900784	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	ZINC000095900888	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	ZINC000095900889	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	ZINC000095900890	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	ZINC000095900891	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	ZINC000095900892	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	ZINC000095900893	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	ZINC000095900894	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	ZINC000095900895	IF	Annotated	Anodyne	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@H]1O2	ZINC000095901429	IF	Annotated	Clean	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cc(F)ccc3F)O[C@H](CO)[C@@H]1O2	ZINC000095901430	IF	Annotated	Clean	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@@H]1O2	ZINC000095901431	IF	Annotated	Clean	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)cc1	ZINC000095901572	IF	Annotated	Anodyne	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)cc1	ZINC000095901573	IF	Annotated	Anodyne	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)O)O[C@@H](CO)[C@@H]2O3)cc1	ZINC000095901574	IF	Annotated	Anodyne	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)O)O[C@H](CO)[C@H]2O3)cc1	ZINC000095901575	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	ZINC000095902177	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	ZINC000095902178	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	ZINC000095902179	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	ZINC000095902180	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	ZINC000095902181	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	ZINC000095902182	IF	Annotated	Anodyne	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	ZINC000095902183	IF	Annotated	Anodyne	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	ZINC000095902184	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095903023	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095903024	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095903025	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095903026	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095903027	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095903028	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095903029	IF	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095903030	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1	ZINC000095903184	IF	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1	ZINC000095903187	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1	ZINC000095903190	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1	ZINC000095903191	IF	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1	ZINC000095903194	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO	ZINC000095904196	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO	ZINC000095904197	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO	ZINC000095904198	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO	ZINC000095904199	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO	ZINC000095904200	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO	ZINC000095904201	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO	ZINC000095904202	IF	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO	ZINC000095904203	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095904666	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095904667	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095904668	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095904669	IF	Annotated	Anodyne	 
O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095904670	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095904671	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095904672	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095904673	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1	ZINC000095905048	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095905049	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1	ZINC000095905050	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095905051	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1	ZINC000095905052	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095905053	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1	ZINC000095905054	IF	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095905055	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906270	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906271	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906272	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906273	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906274	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906275	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906276	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1	ZINC000095906459	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1	ZINC000095906460	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1	ZINC000095906461	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1	ZINC000095906462	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1	ZINC000095906463	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1	ZINC000095906464	IF	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1	ZINC000095906465	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906665	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906666	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906667	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906668	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906669	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906670	IF	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906671	IF	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906672	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906766	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906767	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906768	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906769	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906770	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906771	IF	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906772	IF	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1	ZINC000095906773	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095907118	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095907119	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095907120	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095907121	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095907122	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095907123	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1	ZINC000095907124	IF	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1	ZINC000095907125	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1	ZINC000095907349	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1	ZINC000095907350	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1	ZINC000095907351	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1	ZINC000095907352	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1	ZINC000095907353	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1	ZINC000095907354	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1	ZINC000095907355	IF	Annotated	Anodyne	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1	ZINC000095907356	IF	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907517	IF	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907518	IF	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907519	IF	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907520	IF	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907521	IF	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907522	IF	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907523	IF	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1	ZINC000095907524	IF	Annotated	Anodyne	
CC(=O)OC[C@H]1[C@H](c2ccc(O)c(O)c2)O[C@H](c2ccc(O)c(O)c2)[C@H]1COC(C)=O	ZINC000095909802	IF	Annotated	Clean	in-vitro biogenic
O=C1C=CC[C@H]([C@H](O)[C@@H](O[C@@H]2[C@@H](c3ccccc3)O[C@H]3C=CC(=O)O[C@H]32)c2ccccc2)O1	ZINC000095911779	IF	Annotated	Anodyne	in-vitro biogenic
C/C(C=O)=C\CC/C(C)=C/COc1ccc([C@H](O)CNC(=O)/C=C/S(C)(=O)=O)cc1	ZINC000095912063	IF	Annotated	Reactive	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)CCC5=O)[C@]3(C2)[C@@H]1OC(C)=O	ZINC000095913437	IF	Annotated	Mild	in-vitro biogenic
C[C@@H]1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]2CC(=O)[C@@H]1C3	ZINC000095914044	IF	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095914742	IF	Annotated	Mild	in-vitro biogenic
C/C(=C\CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O)CO	ZINC000095914986	IF	Annotated	Anodyne	in-vitro biogenic
C/C(=C/CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O)CO	ZINC000095914992	IF	Annotated	Anodyne	in-vitro biogenic
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]1O	ZINC000095918752	IF	Annotated	Anodyne	in-vitro biogenic
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]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000095918753	IF	Annotated	Anodyne	in-vitro biogenic
C=C(C)[C@@H](O)CC[C@@]1(C)[C@@H](O)C=C(CO)C(=O)/C(=C/C(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000095919359	IF	Annotated	Mild	in-vitro biogenic
CC(=O)O[C@H]1CC(C)(C)C2=C(O)C(=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)C1	ZINC000095919422	IF	Annotated	Mild	in-vitro biogenic
CC(=O)O[C@@H]1CC2=C(C(=O)C(O)=C3C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C(=O)[C@@]23C)C(C)(C)C1	ZINC000095919423	IF	Annotated	Mild	in-vitro biogenic
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](CC[C@@]52COC(C)=O)[C@]63O)CC[C@@H]41	ZINC000095919476	IF	Annotated	Anodyne	in-vitro biogenic
CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](C(=O)NC(C)(C)C)c1ccccc1	ZINC000095920979	IF	Annotated	Anodyne	
CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCN[C@H]4C3)c12	ZINC000095921171	IF	Annotated	Anodyne	
CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2c(c1C(=O)O)OCO2)c1ccccc1	ZINC000095921225	IF	Annotated	Anodyne	
CCN(CC)C1CCN(Cc2cc(C#CCO)cc(I)c2O)CC1	ZINC000095921234	IF	Annotated	Mild	
CC(C)C[C@@H](CO)N1Cc2nnn(Cc3ccccc3)c2-c2ccccc2S1(=O)=O	ZINC000096019384	IF	Annotated	Anodyne	 
COC(=O)[C@H](C(C)C)N1Cc2nnn(Cc3ccccc3)c2-c2ccccc2S1(=O)=O	ZINC000096019979	IF	Annotated	Anodyne	 
C=CCN1[C@@H](CC(C)C)COc2cccc(NCCCN3CCOCC3)c2S1(=O)=O	ZINC000096021166	IF	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@@]123	ZINC000096085460	IF	Annotated	Anodyne	in-vitro
COC/C=C1\C[N+]2([O-])[C@H]3C[C@@]45C(=Nc6c(OC)cc(OC)c(OC)c64)OC[C@H]3[C@H]1C[C@@H]52	ZINC000096085802	IF	Annotated	Bother	
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2	ZINC000096085961	IF	Annotated	Mild	in-vitro
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1[C@@H](O)C3	ZINC000096085972	IF	Annotated	Mild	in-vitro
O=C1N(c2ccc(OCC(F)(F)F)cc2)C[C@@H]2C[C@@](O)(COCC(F)(F)F)CN12	ZINC000096168562	IF	Annotated	Anodyne	
C/C(=N\NC(=O)c1cccnc1)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	ZINC000096169188	IF	Annotated	Reactive	
CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2	ZINC000096172408	IF	Annotated	Anodyne	
CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2	ZINC000096172409	IF	Annotated	Anodyne	
CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2	ZINC000096172410	IF	Annotated	Anodyne	
CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2	ZINC000096172411	IF	Annotated	Anodyne	
Cn1cnc2c(NC3=NCC4=C3CN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)C4(C)C)ncnc21	ZINC000096172469	IF	Annotated	Anodyne	
O=C1[C@@H](Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2	ZINC000096173214	IF	Annotated	Anodyne	
O=C1[C@H](Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2	ZINC000096173215	IF	Annotated	Anodyne	
CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@](C)(=N)=O)n1	ZINC000096174412	IF	Annotated	Anodyne	
NC(=O)CN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1	ZINC000096175059	IF	Annotated	Anodyne	
CC(C)n1cc(C2=NCc3ccnc(OC4CCOCC4)c32)cc1C(=O)N1CCOCC1	ZINC000096175981	IF	Annotated	Anodyne	
O=C(NCC#Cc1ccc2ncccc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O	ZINC000096176186	IF	Annotated	Mild	
O=C(NCC#Cc1ccc2ncc(O)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O	ZINC000096176192	IF	Annotated	Mild	
CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccsc4)c3=O)cc12	ZINC000096176283	IF	Annotated	Mild	
Cc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12	ZINC000096176323	IF	Annotated	Mild	
C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O	ZINC000096177668	IF	Annotated	Anodyne	
C[C@H]1CN(c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O	ZINC000096177669	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1	ZINC000096258554	IF	Annotated	Anodyne	
CCCCNS(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1	ZINC000096258556	IF	Annotated	Anodyne	
CC(C)(C)NS(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1	ZINC000096258557	IF	Annotated	Anodyne	
CC(C)(C)NS(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1	ZINC000096258559	IF	Annotated	Anodyne	
COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2	ZINC000096269605	IF	Annotated	Anodyne	
CC(C)c1nc(N2[C@H]3CC[C@@H]2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1	ZINC000096269995	IF	Annotated	Mild	
COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C(C)C)C2=O)cc(OC)c1	ZINC000096273443	IF	Annotated	Anodyne	
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1	ZINC000096283096	IF	Annotated	Anodyne	
COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1	ZINC000096284053	IF	Annotated	Anodyne	
O=C(c1ccc(C(=O)N2CCC([C@@H]3CCCN3)CC2)cc1)N1CCC([C@@H]2CCCN2)CC1	ZINC000096284335	IF	Annotated	Anodyne	
O=C(c1ccc(C(=O)N2CCC([C@H]3CCCN3)CC2)cc1)N1CCC([C@@H]2CCCN2)CC1	ZINC000096284336	IF	Annotated	Anodyne	
O=C(c1ccc(C(=O)N2CCC([C@H]3CCCN3)CC2)cc1)N1CCC([C@H]2CCCN2)CC1	ZINC000096284337	IF	Annotated	Anodyne	
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC([C@@H]2CCCN2)CC1	ZINC000096284362	IF	Annotated	Anodyne	
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC([C@H]2CCCN2)CC1	ZINC000096284363	IF	Annotated	Anodyne	
O[C@](CN1CCN(Cc2ccc(Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000096902335	IF	Annotated	Anodyne	
O[C@@](CN1CCN(Cc2ccc(Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000096902336	IF	Annotated	Anodyne	
C[C@H]1CCCCCCCCC(=O)O[C@@H]2C[C@@H](O)[C@@H](O[C@H]2C)O[C@@H]2C[C@@H](O)[C@H](C)O[C@H]2O1	ZINC000096903158	IF	Annotated	Anodyne	
C[C@@H]1O[C@H]2O[C@@H]3C[C@@H](O)[C@H](C)O[C@H]3O[C@H](C)CCCCCCCCC(=O)O[C@@H]2C[C@H]1O	ZINC000096903682	IF	Annotated	Anodyne	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@H]3O	ZINC000096903759	IF	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)[C@@H](O)C/C=C(\C)[C@H]2OC(C)=O	ZINC000096903852	IF	Annotated	Mild	
CCN(C/C=C/CF)CCNC(=O)c1cnc2cc(I)ccc2n1	ZINC000096905510	IF	Annotated	Anodyne	
CCN(CCCF)CCNC(=O)c1cnc2cc(I)ccc2n1	ZINC000096905511	IF	Annotated	Anodyne	 
O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cc(F)cnc12	ZINC000096906473	IF	Annotated	Anodyne	
CCO/N=C(\C)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1	ZINC000096907358	IF	Annotated	Mild	
Cn1cc(-c2cnc3oc4c(-c5ccn(C)n5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1	ZINC000096907421	IF	Annotated	Anodyne	
Cn1cc(-c2cnc3oc4c(-c5ccn(C)n5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1	ZINC000096907422	IF	Annotated	Anodyne	
Cn1cc(-c2cnc3oc4c(-c5cnn(C)c5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1	ZINC000096907425	IF	Annotated	Anodyne	
Cn1cc(-c2cnc3oc4c(-c5cnn(C)c5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1	ZINC000096907426	IF	Annotated	Anodyne	
O=C(CSc1nnc(NC(=O)CCCl)s1)Nc1ccc(Br)cn1	ZINC000096908516	IF	Annotated	Reactive	
O=C1Nc2cccc(Br)c2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1	ZINC000096908826	IF	Annotated	Mild	
O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000096908840	IF	Annotated	Mild	
CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)/N=C(\O)c3ccccc3)cc1)c2=O	ZINC000096909497	IF	Annotated	Mild	
CC(C)(C)OC(=O)N1CCN(c2nc(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3s2)CC1	ZINC000096910462	IF	Annotated	Bother	
CC(=O)N1CCN(C(=O)c2ccc3nc(C)c(N(C)C(=O)CCc4ccccc4)n3c2)CC1	ZINC000096913732	IF	Annotated	Anodyne	
COc1ccc(OC)c(S(=O)(=O)Nc2n[nH]c3c2CCN(c2ccc(C)cc2)C3=O)c1	ZINC000096916148	IF	Annotated	Anodyne	
CC(C)(C)c1ccc(S(=O)(=O)Nc2n[nH]c3c2CCN(CC2CCNCC2)C3=O)cc1	ZINC000096916178	IF	Annotated	Anodyne	
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(I)c(O)cc41)[C@@H]32	ZINC000096916989	IF	Annotated	Mild	
Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000096921215	IF	Annotated	Mild	
CCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21	ZINC000096921267	IF	Annotated	Anodyne	
COc1cc(-c2c(C(=O)c3ccc(F)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC	ZINC000096921755	IF	Annotated	Anodyne	
C[C@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F	ZINC000096923948	IF	Annotated	Anodyne	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H]5CC[C@]4(OC5=O)[C@@H]3CC[C@@H]2C1	ZINC000096927209	IF	Annotated	Anodyne	 
COc1ccc(-n2nc(CCC(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)nn1	ZINC000096928100	IF	Annotated	Anodyne	
COc1cc(-c2nc3sc4c(c3c(=O)n2C(=O)NO)CCCC4)cc(OC)c1OC	ZINC000096928922	IF	Annotated	Anodyne	
CO[C@H]1O[C@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C	ZINC000096932721	IF	Annotated	Anodyne	
CO[C@@H]1O[C@@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C	ZINC000096932722	IF	Annotated	Anodyne	
NCCNCCCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4	ZINC000096932825	IF	Annotated	Bother	
CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CCCN3CCCC3)nc1)CC(=O)N2	ZINC000096934201	IF	Annotated	Anodyne	
N#CC1=C(N2C(=O)C(=O)N(c3ccccc3)C2=O)N(c2ccccc2)C(=O)N2CCC[C@@H]12	ZINC000096935417	IF	Annotated	Reactive	
N#CC1=C(N2C(=O)C(=O)N(c3ccccc3)C2=O)N(c2ccccc2)C(=O)N2CCC[C@H]12	ZINC000096935418	IF	Annotated	Reactive	
C=C1[C@@H](O)C[C@@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1	ZINC000096937429	IF	Annotated	Mild	
O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2ccc(I)cn12	ZINC000096939353	IF	Annotated	Bother	
COc1ccc(S(=O)(=O)Cc2nc3ccc(Br)cn3c2[N+](=O)[O-])cc1	ZINC000096939371	IF	Annotated	Bother	
O=C(NC1CCNCC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096939887	IF	Annotated	Bother	
CCCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	ZINC000096940403	IF	Annotated	Anodyne	
N#CC1=CC[C@@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@H]3N2CCC3(F)F)C=C1	ZINC000096940499	IF	Annotated	Reactive	
N#CC1=CC[C@@H]([C@H]2[C@H]3[C@H](O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3N2CCC3(F)F)C=C1	ZINC000096940500	IF	Annotated	Reactive	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	ZINC000096941602	IF	Annotated	Anodyne	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN23)cc1	ZINC000096941610	IF	Annotated	Anodyne	
N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	ZINC000096941631	IF	Annotated	Anodyne	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F	ZINC000096941632	IF	Annotated	Anodyne	
COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Cn1nnn(-c2ccc(C(F)(F)F)cc2)c1=O	ZINC000098082578	IF	Annotated	Bother	
NC(=O)c1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1	ZINC000098209519	IF	Annotated	Anodyne