Cc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)c(-n2cnnn2)c1	ZINC000001361499	GC	Annotated	Anodyne	 
C=C[C@H]1COC(=O)[C@H](C=O)C[C@@H](O)[C@@H]([C@H](C)C(=O)O)[C@H](OC(=O)C(=C)CO)C1	ZINC000100003356	GC	Annotated	Mild	in-vitro biogenic
NC1=NON[C@@H]1N1N=N[C@@H](c2nc(-c3ccncc3)n[nH]2)[C@@H]1CN1CCCCC1	ZINC000100060908	GC	Annotated	Anodyne	
NC1=NON[C@@H]1N1N=N[C@H](c2nc(-c3ccncc3)n[nH]2)[C@H]1CN1CCCCC1	ZINC000100060913	GC	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1C(=O)C1CC1	ZINC000100142067	GC	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1C(=O)C1CC1	ZINC000100142070	GC	Annotated	Anodyne	
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O	ZINC000100160656	GC	Annotated	Anodyne	 
C/C=C1/C(=O)O[C@]2(C)C[C@@H]3OC(=O)[C@H](COC)[C@]34O[C@@]12CC[C@@](C)(O)CC4=O	ZINC000100160696	GC	Annotated	Anodyne	 
O=C(O)C1=C/C(=C/C=N\[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)C[C@@H](C(=O)O)N1	ZINC000100204071	GC	Annotated	Mild	in-man endogenous
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100257214	GC	Annotated	Anodyne	in-man biogenic
CC(=O)O[C@@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000100257221	GC	Annotated	Anodyne	in-man biogenic
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100257226	GC	Annotated	Anodyne	in-man biogenic
CC(=O)O[C@@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000100257231	GC	Annotated	Anodyne	in-man biogenic
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257527	GC	Annotated	Anodyne	in-man biogenic
CC(=O)OC[C@@]12[C@H](C=C(C)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257530	GC	Annotated	Anodyne	in-man biogenic
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257535	GC	Annotated	Anodyne	in-man biogenic
CC(=O)OC[C@@]12[C@H](C=C(C)[C@H](O)[C@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257539	GC	Annotated	Anodyne	in-man biogenic
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]21	ZINC000100304899	GC	Annotated	Mild	in-vitro
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@@H]21	ZINC000100304902	GC	Annotated	Mild	in-vitro
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]21	ZINC000100304908	GC	Annotated	Mild	in-vitro
CO[C@@H]1[C@H]2[C@H](O)[C@@H]3O[C@@]45C(=C(O)[C@@H](C)C[C@](C)(O)C(=O)[C@H]14)C(=O)O[C@]25C[C@H]3C	ZINC000100306679	GC	Annotated	Anodyne	in-vitro
CO[C@@H]1[C@H]2[C@H](O)[C@@H]3O[C@@]45C(=C(O)[C@@H](C)C[C@](C)(O)C(=O)[C@H]14)C(=O)O[C@]25C[C@@H]3C	ZINC000100306682	GC	Annotated	Anodyne	in-vitro
CO[C@@H]1[C@H]2[C@H](O)[C@@H]3O[C@@]45C(=C(O)[C@@H](C)C[C@](C)(O)C(=O)[C@H]14)C(=O)O[C@@]25C[C@H]3C	ZINC000100306686	GC	Annotated	Anodyne	in-vitro
CO[C@@H]1[C@H]2[C@H](O)[C@@H]3O[C@@]45C(=C(O)[C@@H](C)C[C@](C)(O)C(=O)[C@H]14)C(=O)O[C@@]25C[C@@H]3C	ZINC000100306692	GC	Annotated	Anodyne	in-vitro
O=C(N[C@@H]1CN([C@H](C(=O)O)c2ccc(O)cc2)C1=O)/C(=N\O)c1ccc(O)cc1	ZINC000100395895	GC	Annotated	Mild	 
CCO/C(O)=c1\oc2c(c(=O)\c1=C1\NN=CN1c1ccccc1)C=CC(=O)C2=O	ZINC000100429848	GC	Annotated	Mild	 
O=C(Cc1csc(N2CCOCC2)n1)NN/C=C1\C=CC(=O)C(O)=C1O	ZINC000100437634	GC	Annotated	Reactive	 
NC(=S)N/N=C1/C[C@@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@@H]1O2	ZINC000100520869	GC	Annotated	Mild	 
NC(=S)N/N=C1/C[C@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@@H]1O2	ZINC000100520878	GC	Annotated	Mild	 
COC1=c2ccoc2=C(OC)C(=O)/C1=C1/C=C(c2ccc(OC)c(OC)c2)NN1	ZINC000100526233	GC	Annotated	Mild	 
CC(C)(O)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O	ZINC000100735213	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@@H]1[C@@H]2C[C@@H]3CO[C@@H]1[C@@H]3C2)c1ccccc1	ZINC000100755906	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@@H]1[C@H]2C[C@@H]3CO[C@@H]1[C@@H]3C2)c1ccccc1	ZINC000100755907	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@H]1[C@H]2C[C@@H]3CO[C@@H]1[C@@H]3C2)c1ccccc1	ZINC000100755909	GC	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	ZINC000100778360	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	ZINC000100778362	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	ZINC000100778364	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	ZINC000100778365	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	ZINC000100778368	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	ZINC000100778370	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	ZINC000100778373	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	ZINC000100778374	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12COC(=O)[C@](C)([C@@H](O)[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	ZINC000100778415	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12COC(=O)[C@@](C)([C@@H](O)[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	ZINC000100778417	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]12COC(=O)[C@@](C)([C@H]1[C@H]3C(=O)O)[C@@H](O)[C@H](O)C2	ZINC000100778420	GC	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]12COC(=O)[C@](C)([C@H]1[C@H]3C(=O)O)[C@@H](O)[C@H](O)C2	ZINC000100778422	GC	Annotated	Mild	in-man endogenous
C[C@H]1CC[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@]2(C(=O)[C@@]4(C)C([C@@H](C)CO)=CC3=O)[C@H]1O	ZINC000100778676	GC	Annotated	Mild	in-man endogenous
C[C@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	ZINC000100778677	GC	Annotated	Mild	in-man endogenous
C[C@H]1CC[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@]2(C(=O)[C@@]4(C)C([C@@H](C)CO)=CC3=O)[C@H]1O	ZINC000100778679	GC	Annotated	Mild	in-man endogenous
C[C@H](CO)C1=CC(=O)[C@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	ZINC000100778681	GC	Annotated	Mild	in-man endogenous
CC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	ZINC000100781277	GC	Annotated	Anodyne	in-man endogenous
CC(C)[C@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@]31C)[C@@H](O)[C@@H](C)CC[C@@]24O	ZINC000100781278	GC	Annotated	Anodyne	in-man endogenous
CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	ZINC000100781280	GC	Annotated	Anodyne	in-man endogenous
CC(C)[C@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@]31C)[C@@H](O)[C@@H](C)CC[C@@]24O	ZINC000100781283	GC	Annotated	Anodyne	in-man endogenous
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(CC(C)C)C(=N)C3=O)N1C[C@@H]1N[C@@H]12	ZINC000100801383	GC	Annotated	Mild	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000100824945	GC	Annotated	Mild	in-man
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000100824946	GC	Annotated	Mild	in-man
C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000100886455	GC	Annotated	Mild	
C[C@H]1CC[C@]2(O)[C@@]3(C)C[C@]4(O)O[C@]2(C(=O)[C@]4(C)C([C@@H](C)CO)=CC3=O)[C@@H]1O	ZINC000100898316	GC	Annotated	Mild	in-vitro
CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@@]31C)[C@H](O)[C@@H](C)CC[C@]24O	ZINC000100898320	GC	Annotated	Anodyne	in-vitro
CSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O	ZINC000100901055	GC	Annotated	Anodyne	 
CSC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(C)=O	ZINC000100901075	GC	Annotated	Anodyne	 
CSC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(C)=O	ZINC000100901077	GC	Annotated	Anodyne	 
CN(C)CCNC(=O)C1=CC=C(NCCN(C)C)[C@H]2C(=O)c3ccccc3N[C@H]12	ZINC000100928256	GC	Annotated	Anodyne	
CN(C)CCNC(=O)C1=CC=C(NCCN(C)C)[C@@H]2C(=O)c3ccccc3N[C@@H]12	ZINC000100928264	GC	Annotated	Anodyne	
CN1C(=O)N(CCN2CCOCC2)C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@H]1N	ZINC000100931667	GC	Annotated	Mild	
CN1C(=O)N(CCN2CCOCC2)C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@@H]1N	ZINC000100931669	GC	Annotated	Mild	
CN1C(=O)N(CCN2CCOCC2)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H]1N	ZINC000100931671	GC	Annotated	Mild	
CN1C(=O)N(CCN2CCOCC2)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@@H]1N	ZINC000100931674	GC	Annotated	Mild	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@]21CO1	ZINC000100951065	GC	Annotated	Reactive	 
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000100953057	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000100953060	GC	Annotated	Anodyne	 
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\C4CC4)C3=O)N1C[C@@H]1[C@H]2N1C	ZINC000100997170	GC	Annotated	Mild	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\C4CC4)C3=O)N1C[C@@H]1[C@H]2N1C	ZINC000100997173	GC	Annotated	Mild	
C=CC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@]1(OC)[C@H]2COC(N)=O	ZINC000100998939	GC	Annotated	Mild	
C=CC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@@]1(OC)[C@H]2COC(N)=O	ZINC000100998940	GC	Annotated	Mild	
CCN(CC)C(=O)N1CCN(Cc2cc(O)n3nc(N)c([N+](=O)[O-])c3n2)CC1	ZINC000101015427	GC	Annotated	Bother	
Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4cnccn4)CC3)cc21	ZINC000101022063	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@H](NC=O)[C@H]4C3)c(F)c2)C(=O)O1	ZINC000101027128	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(CCO)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101037517	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CN)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101038958	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=N)N)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101039014	GC	Annotated	Anodyne	
O=C(CO)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101039772	GC	Annotated	Anodyne	
CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@]3(C)O[C@]2(C[C@](C)(O)CCC3=O)OC1=O	ZINC000101129549	GC	Annotated	Anodyne	 
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12[C@@H](OC)O[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O	ZINC000101130655	GC	Annotated	Mild	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@H]2OC	ZINC000101130656	GC	Annotated	Mild	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000101132572	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@@]1(O)C(=O)[C@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000101132578	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@]1(O)C(=O)[C@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000101132582	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000101132586	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@@H]2[C@@H]2O[C@H]21)C(=O)OC	ZINC000101132599	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@@H]21)C(=O)OC	ZINC000101132605	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000101132608	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@@H]2[C@@H]2O[C@H]21)C(=O)OC	ZINC000101132637	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@@H]21)C(=O)OC	ZINC000101132641	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000101132645	GC	Annotated	Anodyne	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCl)C3=O)N1C[C@H]1N[C@H]12	ZINC000101239959	GC	Annotated	Reactive	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCl)C3=O)N1C[C@H]1N[C@H]12	ZINC000101239960	GC	Annotated	Reactive	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000101324793	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000101324796	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000101331272	GC	Annotated	Mild	 
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000101331273	GC	Annotated	Mild	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000101336419	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000101336427	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000101348955	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000101348957	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(N)=O)c(F)c2)C(=O)O1	ZINC000101359917	GC	Annotated	Anodyne	
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2cccs2)[C@@H]3C1=O	ZINC000101411485	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@@H]3C1=O	ZINC000101411500	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2ccc(F)cc2)[C@@H]3C1=O	ZINC000101411700	GC	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CO)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101417273	GC	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@@H]2OC	ZINC000101437941	GC	Annotated	Mild	
COC(=O)CCC(=O)NS(=O)(=O)c1ccc(/N=N\N2CCOCC2)cc1	ZINC000101481104	GC	Annotated	Clean	 
CCCN(CCC)CC/N=c1/c(N2CCN(C(=O)OCC)CC2)c(O)c1=O	ZINC000101508610	GC	Annotated	Anodyne	 
CCCCN(CC)CC/N=c1/c(N2CCN(C(=O)OCC)CC2)c(O)c1=O	ZINC000101508611	GC	Annotated	Anodyne	 
Cn1c(=O)c2ncn(CC(=O)/N=N/c3c(O)[nH]c4ccccc34)c2n(C)c1=O	ZINC000101679454	GC	Annotated	Clean	
C=C1CC(=O)/C=C(/C)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H]2C[C@@H]([C@@]3(C)CO3)[C@H](O)[C@]1(O)O2	ZINC000101702439	GC	Annotated	Mild	 
N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000101733942	GC	Annotated	Mild	
COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)N2CCOCC2)cc1	ZINC000101809227	GC	Annotated	Anodyne	 
N#Cc1ccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)cc1	ZINC000101877861	GC	Annotated	Mild	
COc1cccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)c1	ZINC000101887590	GC	Annotated	Anodyne	
CN(C)c1ccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)cc1	ZINC000101888536	GC	Annotated	Anodyne	
COc1ccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)cc1	ZINC000101906899	GC	Annotated	Anodyne	
COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)N1CCOCC1	ZINC000101913752	GC	Annotated	Anodyne	 
COc1ccccc1-c1cn2c(=O)c3ncn([C@H]4CO[C@@H](CO)O4)c3nc2[nH]1	ZINC000101916383	GC	Annotated	Anodyne	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000101916635	GC	Annotated	Mild	
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)NCc2cccs2)[C@@H]3C1=O	ZINC000102017476	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)NCc2ccc(F)cc2)[C@@H]3C1=O	ZINC000102017527	GC	Annotated	Anodyne	 
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2/C1=N/C	ZINC000102127980	GC	Annotated	Mild	 
C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000102234384	GC	Annotated	Mild	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000102288564	GC	Annotated	Mild	 
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000102288570	GC	Annotated	Mild	 
COC1(OC)C[C@H](C)[C@@]23O[C@]24C2=CC(=O)C=CC2=N[C@H]3C#C/C=C\C#C[C@]14O	ZINC000102917937	GC	Annotated	Mild	
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C(=C)CC(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O	ZINC000102919556	GC	Annotated	Mild	
CCCCn1c(C)nc2c1/C(=N/NC(=N)N)c1ccccc1/C2=N/NC(=N)N	ZINC000102924276	GC	Annotated	Mild	
CCOC(=O)[C@@]1(C#N)[C@@]2(C#N)C(ON=C(C)C)(ON=C(C)C)N=C(N)[C@@]21C#N	ZINC000102950043	GC	Annotated	Mild	
CCOC(=O)[C@]1(C#N)[C@@]2(C#N)C(ON=C(C)C)(ON=C(C)C)N=C(N)[C@]12C#N	ZINC000102950046	GC	Annotated	Mild	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1O	ZINC000102953938	GC	Annotated	Mild	 
COC(=N)[C@]12C(N)=NC(OC)(OC)[C@]1(C#N)[C@@]21C(=O)N(c2ccccc2)N=C1C	ZINC000102964693	GC	Annotated	Anodyne	 
COC(=N)[C@]12C(N)=NC(OC)(OC)[C@]1(C#N)[C@]21C(=O)N(c2ccccc2)N=C1C	ZINC000102964696	GC	Annotated	Anodyne	 
COc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1OC	ZINC000102972568	GC	Annotated	Anodyne	 
COc1cccc(OC)c1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O	ZINC000102972921	GC	Annotated	Anodyne	 
COc1cc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)cc(OC)c1	ZINC000102972923	GC	Annotated	Anodyne	 
Cc1cc(C)cc(NC(=O)CCC(=O)[C@@H]2CCC/C2=N\NC(=O)C(=O)NN)c1	ZINC000102977247	GC	Annotated	Reactive	
O=C1C[C@H](c2ccccc2Br)C(=O)N1CN1CCN(CCO)CC1	ZINC000103011214	GC	Annotated	Anodyne	
CC(=O)C1=C(O)C=C2O[C@]34O[C@@]3(C(C)=O)C(=O)C(C)=C(O)[C@]4(O)[C@@]2(C)C1=O	ZINC000103025660	GC	Annotated	Mild	
CC(=O)C1=C(O)C=C2O[C@]34O[C@@]3(C(C)=O)C(=O)C(C)=C(O)[C@]4(O)[C@]2(C)C1=O	ZINC000103028996	GC	Annotated	Mild	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@]1(C)C2	ZINC000103041967	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@]1(C)C2	ZINC000103041970	GC	Annotated	Anodyne	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	ZINC000103104079	GC	Annotated	Anodyne	 
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	ZINC000103104236	GC	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1OC	ZINC000103131024	GC	Annotated	Mild	 
COc1ccc([C@H]2[C@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1OC	ZINC000103131025	GC	Annotated	Mild	 
COc1ccc([C@@H]2[C@@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1OC	ZINC000103131028	GC	Annotated	Mild	 
COc1ccc([C@H]2[C@@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1OC	ZINC000103131030	GC	Annotated	Mild	 
CN(C)c1ccc([C@@H]2[C@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1	ZINC000103131033	GC	Annotated	Mild	 
CN(C)c1ccc([C@H]2[C@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1	ZINC000103131036	GC	Annotated	Mild	 
CN(C)c1ccc([C@@H]2[C@@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1	ZINC000103131038	GC	Annotated	Mild	 
CN(C)c1ccc([C@H]2[C@@H](C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1	ZINC000103131043	GC	Annotated	Mild	 
Cn1c(-n2[nH]c3c(c2=O)C(=O)CC(=O)O3)nc(-c2ccccc2)c(C#N)c1=O	ZINC000103136809	GC	Annotated	Mild	 
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1/N=C/NNC(=O)c1ccccc1	ZINC000103168194	GC	Annotated	Reactive	 
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1/N=C/NNC(=O)c1ccccc1	ZINC000103168197	GC	Annotated	Reactive	 
O=C(NC1=NC=N[C@@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1)c1ccccc1	ZINC000103170071	GC	Annotated	Anodyne	 
O=C(NC1=NC=N[C@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1)c1ccccc1	ZINC000103170073	GC	Annotated	Anodyne	 
Cc1nn(CC(=O)N/N=C/c2ccccc2O)c(=O)n1/N=C/c1ccncc1	ZINC000103195274	GC	Annotated	Reactive	 
COc1ccc(/C=N/NC(=O)Cn2nc(C)n(/N=C/c3ccncc3)c2=O)cc1	ZINC000103195278	GC	Annotated	Reactive	 
CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)CC[C@@]2(C)[C@@]12CO2	ZINC000103213836	GC	Annotated	Mild	 
NC(=O)CC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)NCC(=O)O	ZINC000103229792	GC	Annotated	Reactive	 
O=C(O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCCC[C@@H]1CCSS1	ZINC000103229795	GC	Annotated	Reactive	 
Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c2C)c(N)n1	ZINC000103231832	GC	Annotated	Reactive	 
CC(=O)c1nnn(-c2cnn(-c3cncnc3)c(=O)c2Br)c1C	ZINC000103235298	GC	Annotated	Anodyne	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000103235916	GC	Annotated	Mild	 
C=C1[C@@H](O)[C@]23C[C@@]1(O)C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000103240384	GC	Annotated	Mild	
C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2OC)n(C)c1=O	ZINC000103251201	GC	Annotated	Mild	 
C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O	ZINC000103251205	GC	Annotated	Mild	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNC3CC3)c(F)c2)C(=O)O1	ZINC000103254654	GC	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNC3CC3)c(F)c2)C(=O)O1	ZINC000103254658	GC	Annotated	Anodyne	 
COc1nsnc1OCCOCCOCCOc1nsnc1OC	ZINC000103261344	GC	Annotated	Anodyne	 
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@]1(C)OC(=CC1=O)[C@H](C)[C@@H]2O	ZINC000103268017	GC	Annotated	Mild	 
CCOP(=O)(OCC)[C@H](O)CCn1cc(Cn2ccc(=O)[nH]c2=O)nn1	ZINC000103278359	GC	Annotated	Anodyne	 
CCOP(=O)(OCC)[C@@H](O)CCn1cc(Cn2ccc(=O)[nH]c2=O)nn1	ZINC000103278361	GC	Annotated	Anodyne	 
CCOP(=O)(CCCCn1cc(Cn2ncc(=O)[nH]c2=O)nn1)OCC	ZINC000103281645	GC	Annotated	Anodyne	 
N=C(N)NS(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1	ZINC000103286101	GC	Annotated	Anodyne	 
C/C=C1\C[C@@H](C)[C@](O)(COC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000103287936	GC	Annotated	Anodyne	 
O=c1[nH]c(CSc2nc3cc(C(F)(F)F)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1	ZINC000103288893	GC	Annotated	Anodyne	 
C[C@@H]1C[C@@H](O)[C@@]2(CO)C(CO)=C[C@@H](O)C[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000103292188	GC	Annotated	Anodyne	
C=C1C(=O)[C@@]23C(=O)[C@@H](O)[C@@H]4C(C)(C)[C@@H]5OC[C@]4(C(=O)/C5=C\O)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000103292726	GC	Annotated	Mild	 
CO/N=C(\C(=O)N[C@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(C)CS1)c1ccco1	ZINC000103536170	GC	Annotated	Mild	
C=C(C(=O)O[C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\CO)CC/C=C/1C)[C@H](O)CO	ZINC000103549843	GC	Annotated	Mild	in-vitro biogenic
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@]1(O[C@H]1C[C@H]1C4=C(C(=O)OC4)[C@H](O)C[C@]13C)[C@H]2O	ZINC000103553700	GC	Annotated	Anodyne	in-vitro biogenic
O=C(O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]2c1NCC[C@H]2C(=O)O	ZINC000103554187	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](O)[C@@H]1[C@@H](O)[C@H]73	ZINC000103556091	GC	Annotated	Mild	in-vitro biogenic
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(C(=O)O)=C(SC2CN(C3=NCCS3)C2)[C@@H]1C	ZINC000103557892	GC	Annotated	Mild	
CC(C)[C@@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O	ZINC000103587032	GC	Annotated	Anodyne	in-vitro biogenic
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O	ZINC000103587039	GC	Annotated	Anodyne	in-vitro biogenic
CC(C)[C@@]12O[C@H]1[C@@H]1O[C@]13[C@@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O	ZINC000103587045	GC	Annotated	Anodyne	in-vitro biogenic
CCOc1ccccc1OC1=CNN/C1=C1\C=CC(OCC(=O)NN)=CC1=O	ZINC000103657564	GC	Annotated	Reactive	 
COc1ccc(C2=CNN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1OC	ZINC000103658407	GC	Annotated	Reactive	 
COc1ccc(C2=C(C)NN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1OC	ZINC000103659169	GC	Annotated	Reactive	 
CC(=O)OC[C@@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000103885079	GC	Annotated	Anodyne	 
O=C(CSCC(=O)NN/C=C1\C=CC=CC1=O)NN/C=C1\C=CC=CC1=O	ZINC000103916769	GC	Annotated	Reactive	 
CCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O	ZINC000103942077	GC	Annotated	Mild	
CCc1cc(C(=O)NNC2=c3cc([N+](=O)[O-])ccc3=NC2=O)c2ccccc2n1	ZINC000104006840	GC	Annotated	Reactive	 
CCN(CC)C(=O)CSC1=NN/C(=C2\C=c3ccccc3=CC2=O)N1CC	ZINC000104024810	GC	Annotated	Mild	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N/Cc3ccccc3)N21	ZINC000104188702	GC	Annotated	Mild	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N/C3CCCCC3)N21	ZINC000104188716	GC	Annotated	Mild	 
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N/C3CCCCC3)N21	ZINC000104188729	GC	Annotated	Mild	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)/C(=N/C)N21	ZINC000104188815	GC	Annotated	Mild	 
C=C1C[C@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12COC(=O)[C@@](C)([C@@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000104365981	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]12COC(=O)[C@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)C2	ZINC000104365988	GC	Annotated	Mild	in-man
C[C@@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@]24O	ZINC000104366459	GC	Annotated	Mild	in-man
C[C@H]1CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2(C(=O)[C@]4(C)C([C@@H](C)CO)=CC3=O)[C@@H]1O	ZINC000104366462	GC	Annotated	Mild	in-man
C[C@@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@@]24O	ZINC000104366466	GC	Annotated	Mild	in-man
C[C@H]1CC[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2(C(=O)[C@]4(C)C([C@@H](C)CO)=CC3=O)[C@@H]1O	ZINC000104366472	GC	Annotated	Mild	in-man
CC(C)[C@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]31C)[C@H](O)[C@H](C)CC[C@]24O	ZINC000104371344	GC	Annotated	Anodyne	in-man
CC(C)[C@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]31C)[C@H](O)[C@@H](C)CC[C@]24O	ZINC000104371348	GC	Annotated	Anodyne	in-man
CC(C)[C@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]31C)[C@H](O)[C@H](C)CC[C@@]24O	ZINC000104371353	GC	Annotated	Anodyne	in-man
CC(C)[C@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]31C)[C@H](O)[C@@H](C)CC[C@@]24O	ZINC000104371359	GC	Annotated	Anodyne	in-man
COC1(OC)C[C@H](C)[C@@]23O[C@]24C2=CC(=O)C=CC2=N[C@H]3C#C/C=C/C#C[C@]14O	ZINC000105522008	GC	Annotated	Mild	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c1N	ZINC000105530962	GC	Annotated	Mild	 
CCCS(=O)(=O)N1CC(=O)N(Cc2cccc(OC)c2OC)C[C@@H](O)C1	ZINC000105847825	GC	Annotated	Anodyne	 
CCCS(=O)(=O)N1CC(=O)N(Cc2cccc(OC)c2OC)C[C@H](O)C1	ZINC000105847827	GC	Annotated	Anodyne	 
CC(=O)NCCNS(=O)(=O)c1ccc2nc(-c3c(C)n[nH]c3N)sc2c1	ZINC000114398314	GC	Annotated	Anodyne	
COCC(=O)NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1	ZINC000011524745	GC	Annotated	Anodyne	
O=C(O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(CC(=O)O)C2=O	ZINC000011536145	GC	Annotated	Anodyne	in-vivo
COc1cccc(N2CCN(C(=O)Cn3nnnc3CN3CCCC3)CC2=O)c1	ZINC000011661043	GC	Annotated	Anodyne	 
CC(C)(CN1CCCC1)NC(=O)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1	ZINC000011662068	GC	Annotated	Anodyne	 
CC(C)(CN1CCCC1)NC(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1	ZINC000011662069	GC	Annotated	Anodyne	 
Cc1cccn2c(CN[C@H]3CCCCNC3=O)c(C(=O)N3CCOCC3)nc12	ZINC000011663592	GC	Annotated	Anodyne	 
CC(C)CN1CCNC(=O)[C@@H]1CC(=O)N1CCC(C(=O)N2CCCC2)CC1	ZINC000011764812	GC	Annotated	Anodyne	 
CC(C)CN1CCNC(=O)[C@H]1CC(=O)N1CCC(C(=O)N2CCCC2)CC1	ZINC000011764819	GC	Annotated	Anodyne	 
CC(C)CN1CCNC(=O)[C@@H]1CC(=O)N1CCN(C2CCCCC2)C(=O)C1	ZINC000011873013	GC	Annotated	Anodyne	 
CC(C)CN1CCNC(=O)[C@H]1CC(=O)N1CCN(C2CCCCC2)C(=O)C1	ZINC000011873014	GC	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)C[C@@H]2C(=O)NCCN2CCC(C)C)CC1	ZINC000011874176	GC	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)C[C@H]2C(=O)NCCN2CCC(C)C)CC1	ZINC000011874177	GC	Annotated	Anodyne	 
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC[C@@H](O)CO)c2c1=O	ZINC000115622462	GC	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC[C@H](O)CO)c2c1=O	ZINC000115622464	GC	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(NCCO)c2c1=O	ZINC000115624800	GC	Annotated	Anodyne	
COCCNc1nc(-c2cnc(N3CCOCC3)nc2)cc2ncn(C)c(=O)c12	ZINC000115625487	GC	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cn1	ZINC000115625899	GC	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(/C(N)=N\O)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	ZINC000115626398	GC	Annotated	Mild	
Cn1cnc2cc(N3CCN(c4ccccn4)CC3)nc(NCCCN)c2c1=O	ZINC000115626542	GC	Annotated	Anodyne	
CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21	ZINC000115627206	GC	Annotated	Anodyne	
CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@@H]3[C@]14CO[C@](O)([C@H]24)[C@@H]1O[C@]31C	ZINC000115726075	GC	Annotated	Anodyne	 
CC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C	ZINC000116796247	GC	Annotated	Anodyne	in-man
CS(=O)(=O)c1cnc2ncnn2c1[C@@H]1CCCN(C(=O)c2ccccn2)C1	ZINC000012118920	GC	Annotated	Anodyne	 
CS(=O)(=O)c1cnc2ncnn2c1[C@H]1CCCN(C(=O)c2ccccn2)C1	ZINC000012118922	GC	Annotated	Anodyne	 
CC(C)S(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1	ZINC000012405548	GC	Annotated	Anodyne	
O=C1NCCN(C2CCCC2)[C@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1	ZINC000012431705	GC	Annotated	Anodyne	 
O=C1NCCN(C2CCCC2)[C@@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1	ZINC000012431706	GC	Annotated	Anodyne	 
Cc1c[nH]c(CN(C)C(=O)Cn2nnnc2CN2CCc3ccccc3C2)n1	ZINC000012438861	GC	Annotated	Anodyne	 
CCOCCOCCOCCOCCOCCOCCOCCOCCO	ZINC000012503749	GC	Annotated	Anodyne	in-vivo
CN(CCCN1CCOCC1)C(=O)Cn1nnnc1CN1CCCCCC1	ZINC000012571992	GC	Annotated	Anodyne	 
C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(\C#N)C(=O)NC[C@@H]1CCCO1	ZINC000012653143	GC	Annotated	Mild	
CC1CCN(Cc2nnnn2CCCC(=O)NCCN2CCOCC2)CC1	ZINC000012714533	GC	Annotated	Anodyne	 
CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C	ZINC000013108129	GC	Annotated	Anodyne	 
N#Cc1c(N)nc2c(c1N)=C(N)SC1=NC(=O)C[C@H](c3ccccc3Cl)C=21	ZINC000013110741	GC	Annotated	Mild	 
N#Cc1c(N)nc2c(c1N)=C(N)SC1=NC(=O)C[C@@H](c3ccccc3Cl)C=21	ZINC000013110742	GC	Annotated	Mild	 
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3c[nH]cn3)CC2)cc1	ZINC000013110836	GC	Annotated	Clean	 
COC1=C/C(=C/NNc2nc(N3CCCC3)nc(N3CCCC3)n2)C=CC1=O	ZINC000013110915	GC	Annotated	Mild	 
COC1=C/C(=C/NNC(=O)C(=O)NCc2ccco2)C=C(Br)C1=O	ZINC000013119217	GC	Annotated	Reactive	 
O=C(Cc1csc(N2CCOCC2)n1)NN/C=C1/C=CC(=O)C(O)=C1O	ZINC000013119278	GC	Annotated	Reactive	
CC(C)(C)c1nnc(NN/C=C2\C=C(Br)C=CC2=O)n(N)c1=O	ZINC000013120144	GC	Annotated	Mild	 
COC1=CC(=CNNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C=C(OC)C1=O	ZINC000013120281	GC	Annotated	Mild	 
Cc1ccc(S(=O)(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)cc1[N+](=O)[O-]	ZINC000013120471	GC	Annotated	Anodyne	 
O=C(O)CCCNC(=O)C[C@@H]1SC(NN/C=C2\C=CC=CC2=O)=NC1=O	ZINC000013120472	GC	Annotated	Mild	 
O=C(O)CCCNC(=O)C[C@H]1SC(NN/C=C2\C=CC=CC2=O)=NC1=O	ZINC000013120473	GC	Annotated	Mild	 
O=C1C=CC(=CNNC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C1	ZINC000013122038	GC	Annotated	Reactive	 
COc1ccc(N2C[C@@H](C(=O)NN/C=C3\C=C([N+](=O)[O-])C=CC3=O)CC2=O)cc1	ZINC000013122452	GC	Annotated	Reactive	 
COc1ccc(N2C[C@H](C(=O)NN/C=C3\C=C([N+](=O)[O-])C=CC3=O)CC2=O)cc1	ZINC000013122453	GC	Annotated	Reactive	 
COC1=CC=C/C(=C\NNC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)C1=O	ZINC000013123377	GC	Annotated	Reactive	 
COC1=CC=C/C(=C\NNC(=O)CNC(=O)[C@H]2COc3ccccc3O2)C1=O	ZINC000013123378	GC	Annotated	Reactive	 
O=C1C=CC(=CNNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)C=C1	ZINC000013130546	GC	Annotated	Mild	 
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@@H]3C1=O	ZINC000013131408	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@@H]3C1=O	ZINC000013131409	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NCCc2ccccc2)[C@@H]3C1=O	ZINC000013132011	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCCc2ccccc2)[C@@H]3C1=O	ZINC000013132013	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NCc2ccc(F)cc2)[C@@H]3C1=O	ZINC000013132199	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2ccc(F)cc2)[C@@H]3C1=O	ZINC000013132201	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NCc2cccs2)[C@@H]3C1=O	ZINC000013147381	GC	Annotated	Anodyne	 
Cn1cc(Br)c(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)n1	ZINC000013153185	GC	Annotated	Anodyne	
Cn1cc(Br)c(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)n1	ZINC000013153186	GC	Annotated	Anodyne	
O=C1N[C@@]2(CO)c3nc4ccccc4c(=O)n3[C@@H]1C[C@]21C(=O)Nc2ccccc21	ZINC000013309810	GC	Annotated	Anodyne	 
O=C1N[C@@]2(CO)c3nc4ccccc4c(=O)n3[C@@H]1C[C@@]21C(=O)Nc2ccccc21	ZINC000013309812	GC	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000013337782	GC	Annotated	Mild	 
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000013366966	GC	Annotated	Anodyne	 
CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000013366969	GC	Annotated	Anodyne	 
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]1C=CC(=O)O1)[C@H]1Cc2cccc(O)c2C(=O)O1	ZINC000013366972	GC	Annotated	Anodyne	 
C=C1C[C@H](OC(=O)[C@@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	ZINC000013386692	GC	Annotated	Reactive	 
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	ZINC000013386693	GC	Annotated	Reactive	 
C[C@](O)(C[C@@H]1C[C@](O)(CO)C(=O)O1)[C@@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000013399241	GC	Annotated	Anodyne	 
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)[C@@H](O)OC3=O	ZINC000013407236	GC	Annotated	Anodyne	 
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(N)=O)=NO2	ZINC000013450375	GC	Annotated	Anodyne	 
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(N)=O)=NO2	ZINC000013450379	GC	Annotated	Anodyne	 
COC(=O)C[C@H]1c2c(cc(O)c(O)c2O)C(=O)c2c(O)c(O)c(O)c(O)c21	ZINC000013460588	GC	Annotated	Clean	in-vitro biogenic
O=C(O)CN/N=c1\n(Cc2ccc(F)cc2)c2ccccc2n1C(=O)C(=O)O	ZINC000013470520	GC	Annotated	Anodyne	
C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1	ZINC000013478049	GC	Annotated	Anodyne	 
NCCCC[C@H](N)c1nnc([C@H](CCC(=O)O)NC(=O)C2CCNCC2)o1	ZINC000013478083	GC	Annotated	Anodyne	 
CC1(C(=O)N2C[C@]3(CC(c4ccccc4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1	ZINC000013478197	GC	Annotated	Anodyne	 
CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N	ZINC000013524599	GC	Annotated	Anodyne	
Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCC1	ZINC000013524602	GC	Annotated	Anodyne	
Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1	ZINC000013524605	GC	Annotated	Anodyne	
Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCC1	ZINC000013524614	GC	Annotated	Anodyne	
Cn1c(=O)c2ncn(CC(=O)/N=N\c3c(O)[nH]c4ccccc34)c2n(C)c1=O	ZINC000013544026	GC	Annotated	Clean	
O=C(Nc1csc(CS(=O)(=O)c2ccccn2)n1)NN1CCOCC1	ZINC000013553614	GC	Annotated	Anodyne	
O=S(=O)(O)OC[C@H]1OCC[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)O	ZINC000013559909	GC	Annotated	Anodyne	
CC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000013560250	GC	Annotated	Mild	
CC[C@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000013560251	GC	Annotated	Mild	
CCC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000013560252	GC	Annotated	Mild	
CCC[C@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000013560253	GC	Annotated	Mild	
N=C(N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)CC2=O)cc1	ZINC000013560396	GC	Annotated	Anodyne	
N=C(N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)NC2=O)cc1	ZINC000013560411	GC	Annotated	Anodyne	
O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21	ZINC000013642352	GC	Annotated	Anodyne	
CSCC[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](O)c1cc(F)cc(F)c1	ZINC000013649022	GC	Annotated	Anodyne	
CN(C)n1c(=O)cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c1=O	ZINC000013650484	GC	Annotated	Anodyne	
COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1	ZINC000013656303	GC	Annotated	Anodyne	 
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1	ZINC000013656312	GC	Annotated	Anodyne	 
CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCNC(=O)C2)CC1	ZINC000013659317	GC	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1	ZINC000013660946	GC	Annotated	Anodyne	 
CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O	ZINC000013727931	GC	Annotated	Clean	
CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)C(=O)Nc1ccccc1S2	ZINC000013741661	GC	Annotated	Anodyne	
C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(C3CCNCC3)cc2C1=O	ZINC000013760121	GC	Annotated	Mild	
C#C[C@H](CC(=O)O)NC(=O)Cn1ccc2ccc(N3CCNCC3)cc2c1=O	ZINC000013760122	GC	Annotated	Mild	
CS(=O)(=O)CCN(CCCl)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013761784	GC	Annotated	Reactive	
COC(=O)C[C@@H](CN(C)C)NC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1	ZINC000013763290	GC	Annotated	Anodyne	
COC(=O)C[C@@H](CN(C)C)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1	ZINC000013763292	GC	Annotated	Anodyne	 
CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(C2CCNCC2)=NO1)C(=O)O	ZINC000013763408	GC	Annotated	Anodyne	
CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(C2CCNCC2)=NO1)C(=O)O	ZINC000013763411	GC	Annotated	Anodyne	
NC(=O)c1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1	ZINC000013816009	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000013890685	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@]1(O)C(=O)[C@H]2O[C@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000013890686	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@@]1(O)C(=O)[C@H]2O[C@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000013890687	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000013890688	GC	Annotated	Anodyne	
C[C@@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)CN([C@@H](CCC(=O)O)C(=O)O)C3=O)O1	ZINC000013896060	GC	Annotated	Clean	
CC(C)[C@H](N)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000013911378	GC	Annotated	Anodyne	
CC(C)[C@H](N)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000013911379	GC	Annotated	Anodyne	
CC(=O)O[C@H]1CCn2c1nc1c2C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=O	ZINC000013915395	GC	Annotated	Clean	
CCN1C[C@@]2(C)[C@H]3C[C@H]4[C@@H]1[C@]3(CC[C@H]2O)[C@@H]1C[C@@H]2CC[C@@]14[C@H](O)[C@]2(O)CO	ZINC000136187536	GC	Annotated	Anodyne	 
CO[C@]1(O)[C@H]2O[C@H]2C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12C(=O)C=CC3=O	ZINC000136548457	GC	Annotated	Mild	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1O	ZINC000136603156	GC	Annotated	Mild	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1O	ZINC000136603199	GC	Annotated	Mild	
C=C(C(=O)O[C@H]1C[C@@](C)(C(=C)O)[C@H](C(=C)C=O)[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)CO	ZINC000136798742	GC	Annotated	Reactive	
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@@](C)(O)C[C@H]2OC(C)=O)OC1=O	ZINC000137038233	GC	Annotated	Anodyne	 
O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(CCc3ccc4c(c3)OCO4)c(=O)c12	ZINC000137078234	GC	Annotated	Anodyne	
COc1cccc(OC)c1Cn1c(=O)c2c(=O)c3[nH]cc[nH]c3c(=O)c2c1=O	ZINC000137078378	GC	Annotated	Anodyne	
COc1cccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)c1OC	ZINC000137078426	GC	Annotated	Anodyne	
COc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)c(OC)c1	ZINC000137078476	GC	Annotated	Anodyne	
COc1ccc(OC)c(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)c1	ZINC000137078521	GC	Annotated	Anodyne	
COc1ccc2c(c1)N(OC)C(=O)[C@@]21C[C@@H]2N=C(C(C)=O)[C@H]3[C@@H]2CO[C@@H]1[C@@H]3O	ZINC000137135068	GC	Annotated	Anodyne	
C=C1CC(=O)/C=C(/C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H]2C[C@H]([C@]3(C)CO3)[C@@H](O)[C@]1(O)O2	ZINC000137154168	GC	Annotated	Mild	
CCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@@]1(OC)[C@H]2COC(N)=O	ZINC000137428485	GC	Annotated	Mild	
C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)[C@@H](O)[C@]57[C@@H]([C@H]2C[C@H]1C[C@]37O)N4[C@@H]6O	ZINC000137536270	GC	Annotated	Mild	 
C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=C[C@H](O)OC1=O	ZINC000137887864	GC	Annotated	Anodyne	biogenic
C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=C[C@@H](O)OC1=O	ZINC000137887970	GC	Annotated	Anodyne	biogenic
C[C@@H]1O[C@@H]2CC=C3C4=C(C(=O)OCC4)[C@H](O)O[C@H]3[C@@]23C(=O)OCCC3=C1C=O	ZINC000138211071	GC	Annotated	Reactive	
C[C@@H]1O[C@H]2CC=C3C4=C(C(=O)OCC4)[C@@H](O)O[C@@H]3[C@]23C(=O)OCCC3=C1C=O	ZINC000138211164	GC	Annotated	Reactive	
CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H](Cl)[C@H](O)[C@@H]3O	ZINC000138274195	GC	Annotated	Reactive	
C[C@@]12CC[C@@H]3C(=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@]34CC[C@@]5(O)OC4)[C@]1(O)OC[C@H]2O	ZINC000138497068	GC	Annotated	Anodyne	 
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@@H]4[C@H](C)C[C@@]3(OC2=O)[C@H](C2=NO[C@@]1(O)C2)[C@H]4O	ZINC000138919655	GC	Annotated	Mild	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000138937563	GC	Annotated	Mild	
COC(=N)[C@@]12C(N)=NC(OC)(OC)[C@@]1(C#N)[C@]21C(=O)N(c2ccccc2)N=C1C	ZINC000139064566	GC	Annotated	Mild	
O=C(Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21)N1CCOCC1	ZINC000139092063	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)CC(C)=C3C[C@H]12	ZINC000139307691	GC	Annotated	Mild	
C[C@@H](O)CC[C@H]1[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000139696992	GC	Annotated	Anodyne	
COc1cc(O)c2c(c1)[C@@H](O)[C@H](C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)O)OC2=O	ZINC000139818444	GC	Annotated	Anodyne	
CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444010	GC	Annotated	Anodyne	in-man
CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444012	GC	Annotated	Anodyne	in-man
CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444014	GC	Annotated	Anodyne	in-man
CCOC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444015	GC	Annotated	Anodyne	in-man
CCOC(=S)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444131	GC	Annotated	Anodyne	in-man endogenous
CCOC(=S)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444133	GC	Annotated	Anodyne	in-man endogenous
CCOC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444134	GC	Annotated	Anodyne	in-man endogenous
CCOC(=S)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444136	GC	Annotated	Anodyne	in-man endogenous
COc1cc2c(cc1OC)[C@@]1(O)[C@@H]3N(C)CC[C@@]34O[C@H]4[C@H](OC)[C@H]1OC2=O	ZINC000014454846	GC	Annotated	Anodyne	
CON1C(=O)[C@@]2(C[C@H]3[C@H]4CO[C@@H]2C[C@H]4[C@@](CO)([C@H](C)O)N3C)c2ccccc21	ZINC000140510961	GC	Annotated	Anodyne	
CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H]5[C@@H](CO[C@@H]5[C@@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)C4=O	ZINC000141468730	GC	Annotated	Anodyne	
N#Cc1c(NCc2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000142051001	GC	Annotated	Anodyne	 
CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000142439560	GC	Annotated	Anodyne	 
CN(Cc1cccc(-c2cnc(N3CCS(=O)(=O)CC3)nc2)c1)C(=O)CN	ZINC000142740047	GC	Annotated	Anodyne	
C[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142939592	GC	Annotated	Anodyne	 
C[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142939791	GC	Annotated	Anodyne	 
C[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000142940014	GC	Annotated	Anodyne	 
C[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000142940222	GC	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCCO)ccc1-2	ZINC000142941675	GC	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CCCO)ccc1-2	ZINC000142942725	GC	Annotated	Anodyne	 
NC(=S)c1ccc(C(=O)Nc2cccc([C@@]3(CF)COCC(N)=N3)n2)nc1	ZINC000143266859	GC	Annotated	Anodyne	
NC(=S)c1ccc(C(=O)Nc2cccc([C@]3(CF)COCC(N)=N3)n2)nc1	ZINC000143267056	GC	Annotated	Anodyne	
NC(N)=N/C=C/c1ccc2c(c1)O[C@@H](N=C(N)N)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000143674313	GC	Annotated	Mild	
NC(N)=N/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](N=C(N)N)O2	ZINC000143674709	GC	Annotated	Mild	
Cn1ncc(C(=O)N2CCOCC2)c1C(=O)NCCc1nc2ccccc2n1C	ZINC000144078163	GC	Annotated	Anodyne	
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2cccnc2)n[nH]1	ZINC000144079913	GC	Annotated	Anodyne	
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1cnn(-c2ccccc2)n1	ZINC000144083190	GC	Annotated	Anodyne	
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCn1cnc(-c2ccccc2)n1	ZINC000144089791	GC	Annotated	Anodyne	
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccncc2)n[nH]1	ZINC000144089994	GC	Annotated	Anodyne	
C[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H](Cl)[C@H](O)[C@@H]3O	ZINC000144131687	GC	Annotated	Reactive	
NCCCCCOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c[nH]c2ccccc12	ZINC000144765024	GC	Annotated	Anodyne	 
C[C@@H](O)[C@@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12	ZINC000014556469	GC	Annotated	Anodyne	
C[C@@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12	ZINC000014556476	GC	Annotated	Anodyne	
C[C@@H](O)[C@@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)[C@@H]12	ZINC000014556509	GC	Annotated	Anodyne	
C[C@@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)[C@@H]12	ZINC000014556515	GC	Annotated	Anodyne	
C[C@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)[C@@H]12	ZINC000014556518	GC	Annotated	Anodyne	in-vitro biogenic
O=C(N[C@@H]1CN([C@H](C(=O)O)c2ccc(O)cc2)C1=O)/C(=N/O)c1ccc(O)cc1	ZINC000014614222	GC	Annotated	Mild	 
NC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O	ZINC000014680712	GC	Annotated	Clean	 
CC[C@]12C(=O)O[C@@H]3CC[N+]4(C)CC=C(COC(=O)[C@](C)(OC1=O)[C@H]2C)[C@]34O	ZINC000014685687	GC	Annotated	Bother	
COC(=O)[C@](O)(CO)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	ZINC000014686464	GC	Annotated	Bother	in-vitro biogenic
COC(=O)[C@@](O)(CO)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	ZINC000014686466	GC	Annotated	Bother	in-vitro biogenic
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000014692889	GC	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000014692891	GC	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]2(CO)C[C@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000014692893	GC	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000014692895	GC	Annotated	Anodyne	in-man biogenic
CC(C)[C@]1(O)[C@H](O)[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@@]23[C@@H]1O	ZINC000014823619	GC	Annotated	Anodyne	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000014850843	GC	Annotated	Anodyne	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000014850846	GC	Annotated	Anodyne	
CC(C)C[C@@H](NC(=O)[C@H](O)[C@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000014850849	GC	Annotated	Anodyne	
CC(C)C[C@H](NC(=O)[C@H](O)[C@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000014850853	GC	Annotated	Anodyne	
C[C@@](O)(C[C@@H]1C[C@@](O)(CO)C(=O)O1)[C@@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000014927532	GC	Annotated	Anodyne	
C[C@](O)(C[C@@H]1C[C@@](O)(CO)C(=O)O1)[C@@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000014927534	GC	Annotated	Anodyne	
C[C@@](O)(C[C@H]1C[C@@](O)(CO)C(=O)O1)[C@@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000014927536	GC	Annotated	Anodyne	
C[C@](O)(C[C@H]1C[C@@](O)(CO)C(=O)O1)[C@@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000014927538	GC	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc(O)cc3O[C@@H]1[C@H](O)O2	ZINC000014928798	GC	Annotated	Anodyne	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c21	ZINC000014947111	GC	Annotated	Mild	
Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(C)C2=O	ZINC000014947197	GC	Annotated	Anodyne	
C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C(C)C	ZINC000014948000	GC	Annotated	Mild	
Cn1nnnc1SCCNC(=O)[C@@H]1CCC(=O)N(CCc2ccccc2)C1	ZINC000014954349	GC	Annotated	Anodyne	 
Cn1nnnc1SCCNC(=O)[C@H]1CCC(=O)N(CCc2ccccc2)C1	ZINC000014954354	GC	Annotated	Anodyne	 
O=C(Cn1nnnc1CN1CCCC1)N1CCN(c2nc3ccccc3o2)CC1	ZINC000014958101	GC	Annotated	Anodyne	 
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1	ZINC000014960831	GC	Annotated	Mild	
O=C(Cn1nnnc1CN1CCCCCC1)N1CCN(c2ccncc2)CC1	ZINC000014965147	GC	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC2CCOCC2)c(F)c1	ZINC000014972046	GC	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NC2CCOCC2)c(F)c1	ZINC000014972050	GC	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2cnccn2)cc1C	ZINC000014972505	GC	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2cnccn2)cc1C	ZINC000014972510	GC	Annotated	Anodyne	 
C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=C[C@H](O)[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21	ZINC000145126738	GC	Annotated	Anodyne	
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6CC[C@@](O)([C@H]5C(=O)O6)[C@@H]([C@@H](O)[C@@H]32)[C@@H]14	ZINC000145483588	GC	Annotated	Anodyne	 
CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](O)O[C@H](CO)[C@H]1OC(=O)C(C)C	ZINC000145797793	GC	Annotated	Anodyne	
Cc1cc2c(c(C)c1[C@@H](O)CO)C(=O)C(C)(C)[C@@H]2O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000146267875	GC	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)O[C@H]3[C@@H]3OC(=O)[C@@H](CO)[C@H]3[C@H](O)[C@]23O[C@]13C	ZINC000146335673	GC	Annotated	Anodyne	 
C[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@]12O)[C@](O)(CO)C3=O	ZINC000147122196	GC	Annotated	Anodyne	
CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCC(=O)NO	ZINC000147351437	GC	Annotated	Bother	
Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCC(=O)NO)C(C)C)cs2)cs1	ZINC000147361817	GC	Annotated	Bother	
CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O	ZINC000148997604	GC	Annotated	Anodyne	 
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC(=O)[C@@H](O)CO)c2)C(=O)OC1=O	ZINC000149851985	GC	Annotated	Reactive	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC(=O)[C@H](O)CO)c2)C(=O)OC1=O	ZINC000149852183	GC	Annotated	Reactive	
CNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21	ZINC000149946890	GC	Annotated	Anodyne	 
O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O)cc3C[C@@H]2C(=O)O)C[C@H](C(=O)O)N1	ZINC000001531169	GC	Annotated	Mild	in-man endogenous
Nc1nc2c(ncn2CCCCCC[P@](=O)(O)CP(=O)(O)O)c(=O)[nH]1	ZINC000001533470	GC	Annotated	Anodyne	
N[C@@H](Cc1cc(I)ccc1CCP(=O)(O)O)C(=O)O	ZINC000001535753	GC	Annotated	Anodyne	
CCS(=O)(=O)ON1C(=O)c2ccc(NC(=O)CCCC(=O)OC)cc2C1=O	ZINC000001547204	GC	Annotated	Mild	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000001570837	GC	Annotated	Mild	
O=C(O)c1cn2c3c(cc(N4CCN(CCO)CC4)cc3c1=O)SCC2	ZINC000001613495	GC	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@]3(O)[C@H](C)C(=O)O[C@@H]3C)[C@H]12	ZINC000001625086	GC	Annotated	Anodyne	
CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccccc1)S(C)(=O)=O	ZINC000001629209	GC	Annotated	Reactive	
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ccnc1[N+](=O)[O-]	ZINC000001634899	GC	Annotated	Bother	
Cn1c(=O)c2c(nc3sc4c(n32)C(=O)c2c(O)ccc(O)c2C4=O)n(C)c1=O	ZINC000001642059	GC	Annotated	Clean	
CCOP(=O)(COCCn1nc(Br)c(=O)[nH]c1=O)OCC	ZINC000001647355	GC	Annotated	Anodyne	
O=C1C2=C(CC3=C(C2)CS(=O)(=O)C3)C(=O)C2=C1CC1=C(C2)CS(=O)(=O)C1	ZINC000001648860	GC	Annotated	Mild	
CCc1c(CN)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1	ZINC000001651692	GC	Annotated	Anodyne	
COC(=O)CCC(=O)N[C@@H]1c2cccc3cccc(c23)Cn2c(=O)n(C)c(=O)n21	ZINC000001652849	GC	Annotated	Anodyne	
CNC(=S)N/N=C(C(=N/NC(=S)NC)\c1ccccn1)/c1ccccn1	ZINC000001653430	GC	Annotated	Mild	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nncc(=O)n3N)cc2)n1	ZINC000001658565	GC	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@@H]12	ZINC000001722397	GC	Annotated	Anodyne	 
O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1	ZINC000001920335	GC	Annotated	Reactive	 
COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)Cn3cnnn3)C2)cc1OC	ZINC000015065875	GC	Annotated	Anodyne	 
COc1ccc(CCN(C)[C@H]2CCCN(C(=O)Cn3cnnn3)C2)cc1OC	ZINC000015065876	GC	Annotated	Anodyne	 
CCN(CCN1CCCC1)C(=O)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1	ZINC000015080160	GC	Annotated	Anodyne	 
CCN(CCN1CCCC1)C(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1	ZINC000015080164	GC	Annotated	Anodyne	 
N=C1NC[C@@H](C[C@H](NC(=O)c2c[nH]c3cc(Br)ccc23)C(=O)O)N1	ZINC000015151336	GC	Annotated	Anodyne	 
NC(=O)/C=C/C(C[SH](=O)=O)=C(/Nc1c(C=O)cc2ccccn12)C(=O)O	ZINC000150339198	GC	Annotated	Anodyne	in-vivo
O=C(O)c1c(=O)c2cc(F)c(N3C[C@H](O)[C@@H](O)C3)c3c2n2c(csc12)CO3	ZINC000150576659	GC	Annotated	Anodyne	
COC1=C/C(=C/NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)C=CC1=O	ZINC000015836984	GC	Annotated	Reactive	 
COC1=CC=C/C(=C\NNC(=O)CNC(=O)/C=C\c2ccc(OC)cc2)C1=O	ZINC000015837004	GC	Annotated	Reactive	 
CCN(CC)Cc1c(C(=O)N/N=C\c2ccc(C)o2)nnn1-c1nonc1N	ZINC000015895407	GC	Annotated	Reactive	 
C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000015924586	GC	Annotated	Anodyne	 
COC1=CC=C/C(=C\NNC(=O)CNC(=O)/C=C\c2ccccc2OC)C1=O	ZINC000015934016	GC	Annotated	Reactive	 
CN(C)Cc1c(C(=O)N/N=C\CCc2ccccc2)nnn1-c1nonc1N	ZINC000015936871	GC	Annotated	Reactive	 
Cc1c(C(=O)NN/C=C2\C(=O)C=Cc3ccccc32)nnn1-c1nonc1N	ZINC000015936924	GC	Annotated	Reactive	 
COCc1c(C(=O)NN/C=C2\C=Nc3ccccc32)nnn1-c1nonc1N	ZINC000015936925	GC	Annotated	Reactive	 
Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(CC4CC4)CC(=O)N23)o1	ZINC000015941169	GC	Annotated	Anodyne	 
CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21C	ZINC000015941184	GC	Annotated	Anodyne	 
Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCC3)nn12	ZINC000015952063	GC	Annotated	Mild	 
COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1	ZINC000015952328	GC	Annotated	Anodyne	
C[C@H]1C[C@@]2(O[C@@H]2C)C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@@]1(C)O)C2=O	ZINC000015956563	GC	Annotated	Mild	
COC1=C/C(=C/NNC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)C=CC1=O	ZINC000015973997	GC	Annotated	Reactive	 
COC1=C/C(=C/NNC(=O)CNC(=O)[C@H]2COc3ccccc3O2)C=CC1=O	ZINC000015973998	GC	Annotated	Reactive	 
O=C(CNC(=O)c1ccncc1)NN/C=C1\C=C(Br)C=CC1=O	ZINC000015974076	GC	Annotated	Reactive	 
CCS(=O)(=O)c1nn2c(N)c(/C=C3/C=CC(=O)C(OC)=C3)c(=O)nc2s1	ZINC000015974116	GC	Annotated	Mild	 
Nn1cnnc1NN/C=C1\C=C(Br)C=C(Br)C1=O	ZINC000015974442	GC	Annotated	Mild	 
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccncc2)cc1	ZINC000015979687	GC	Annotated	Anodyne	 
CCN(CC)Cc1c(C(=O)N/N=C\c2ccccn2)nnn1-c1nonc1N	ZINC000015985650	GC	Annotated	Reactive	 
CC[C@@]12C(=O)O[C@H]3CCN(C)CC=C(COC(=O)[C@@](C)(OC1=O)[C@H]2C)C3=O	ZINC000155779312	GC	Annotated	Mild	 
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@@](C)(OC(C)=O)C[C@H]2O)OC1=O	ZINC000157022615	GC	Annotated	Anodyne	 
C=C(C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@H]2O)OC1=O	ZINC000157024418	GC	Annotated	Mild	 
C#C[C@H]1CC[C@@H](CN)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1	ZINC000016052160	GC	Annotated	Mild	
COCOCCNC(=O)Cc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O	ZINC000164914291	GC	Annotated	Anodyne	 
C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](CC[C@H]2O)[C@@H](O)O[C@H]3[C@@H]1C(=C)C(=O)OC	ZINC000165569228	GC	Annotated	Mild	
O=C(NCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	ZINC000165705107	GC	Annotated	Anodyne	 
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@H](C2=C[C@H]([C@@H](O)C(C)(C)O)OC2=O)[C@H]1CO	ZINC000166804940	GC	Annotated	Mild	
O=C(O)/C=C(\C(=O)O)[C@H]1[C@@H]2NC(=O)C[C@H]3OCC[C@H]4CCN5CC[C@@H]1[C@@H]5[C@H]4[C@@H]23	ZINC000169290758	GC	Annotated	Anodyne	
O=C(O)/C=C(\C(=O)O)[C@@H]1[C@@H]2NC(=O)C[C@H]3OCC[C@H]4CCN5CC[C@@H]1[C@@H]5[C@H]4[C@@H]23	ZINC000169290759	GC	Annotated	Anodyne	
O=C(O)/C=C(\C(=O)O)[C@H]1[C@@H]2NC(=O)C[C@H]3OCC[C@H]4CCN5CC[C@H]1[C@@H]5[C@H]4[C@@H]23	ZINC000169290761	GC	Annotated	Anodyne	
O=C(O)/C=C(\C(=O)O)[C@@H]1[C@@H]2NC(=O)C[C@H]3OCC[C@H]4CCN5CC[C@H]1[C@@H]5[C@H]4[C@@H]23	ZINC000169290763	GC	Annotated	Anodyne	
C=C1CC(=O)/C=C(\C)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H]2C[C@@H]([C@@]3(C)CO3)[C@H](O)[C@]1(O)O2	ZINC000169293275	GC	Annotated	Mild	
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@@H]3C1=O	ZINC000169293820	GC	Annotated	Anodyne	 
CCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@@]1(OC)[C@@H]2COC(N)=O	ZINC000169296153	GC	Annotated	Mild	
CCC/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@@]1(OC)[C@@H]2COC(N)=O	ZINC000169296154	GC	Annotated	Mild	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	ZINC000169296881	GC	Annotated	Anodyne	
C1CN(CC[C@]23O[C@@]4(CCN5CCNCC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CCN1	ZINC000169299217	GC	Annotated	Anodyne	
C1CN(CC[C@@]23O[C@@]4(CCN5CCNCC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CCN1	ZINC000169299219	GC	Annotated	Anodyne	
C1CN(CC[C@]23O[C@]4(CCN5CCNCC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CCN1	ZINC000169299221	GC	Annotated	Anodyne	
C1CN(CC[C@]23O[C@@]4(CCN5CCNCC5)[C@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CCN1	ZINC000169299223	GC	Annotated	Anodyne	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@@H]1/N=C/NNC(=O)c1ccccc1	ZINC000169301795	GC	Annotated	Reactive	
O=C(NC1=NC=N[C@@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1)c1ccccc1	ZINC000169301898	GC	Annotated	Anodyne	
O=C(NC1=NC=N[C@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1)c1ccccc1	ZINC000169301899	GC	Annotated	Anodyne	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000169303238	GC	Annotated	Anodyne	
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)NCCc2ccccc2)[C@@H]3C1=O	ZINC000169303498	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)NCCc2ccccc2)[C@@H]3C1=O	ZINC000169303500	GC	Annotated	Anodyne	 
COc1ccc(Cn2cc(CN3C[C@@H](N4CC=CC4)CS3(=O)=O)nn2)cc1	ZINC000169304085	GC	Annotated	Anodyne	 
COc1ccc(Cn2cc(CN3C[C@H](N4CC=CC4)CS3(=O)=O)nn2)cc1	ZINC000169304086	GC	Annotated	Anodyne	 
CCOC(=O)C(=O)Nc1cc(C(N)=O)cc(NC(=O)C(=O)OCC)c1Cl	ZINC000169316041	GC	Annotated	Anodyne	
CCOC(=O)C(=O)Nc1cc(NC(=O)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000169316051	GC	Annotated	Bother	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NS(N)(=O)=O)c2)C(=O)OC1=O	ZINC000169316804	GC	Annotated	Reactive	
COC[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)[C@H](OC)[C@@H]1OC	ZINC000169320002	GC	Annotated	Anodyne	
CN(CC(=O)N1CCCCC1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O	ZINC000169325191	GC	Annotated	Anodyne	
CN(CC(=O)N1CCCCC1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O	ZINC000169325193	GC	Annotated	Anodyne	
COCCO[C@@]12C[C@@H]3[C@H]([C@@H]1NC(=O)N2)N(C)C(=O)c1ccc(Br)n13	ZINC000169326243	GC	Annotated	Anodyne	
CN(CC(=O)Nc1ccccc1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O	ZINC000169329631	GC	Annotated	Anodyne	
CN(CC(=O)Nc1ccccc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O	ZINC000169329633	GC	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	ZINC000169332372	GC	Annotated	Reactive	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	ZINC000169332374	GC	Annotated	Reactive	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	ZINC000169332376	GC	Annotated	Reactive	
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169332775	GC	Annotated	Anodyne	
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169332777	GC	Annotated	Anodyne	
COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)NC3=N1	ZINC000169335127	GC	Annotated	Anodyne	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(NS(C)(=O)=O)c2)C(=O)OC1=O	ZINC000169336507	GC	Annotated	Reactive	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(NS(C)(=O)=O)cc2)C(=O)OC1=O	ZINC000169336510	GC	Annotated	Reactive	
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C(=O)OC)c(C)[n+]2[O-]	ZINC000169339913	GC	Annotated	Mild	
CC(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1	ZINC000169340740	GC	Annotated	Anodyne	
NC1=NON[C@H]1N1N=N[C@H](c2n[nH]c(-c3ccncc3)n2)[C@@H]1CN1CCCCC1	ZINC000169352077	GC	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000169353599	GC	Annotated	Anodyne	
COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1	ZINC000169353755	GC	Annotated	Anodyne	
C[C@H](CC[C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O)O[C@H]1O[C@H](C)[C@@H](O)C[C@H]1O	ZINC000169355033	GC	Annotated	Anodyne	
C[C@@H]1C=C2OC(N)=C(C#N)[C@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	ZINC000169357423	GC	Annotated	Reactive	
C[C@H]1C=C2OC(N)=C(C#N)[C@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	ZINC000169357424	GC	Annotated	Reactive	
CN1C(=O)[C@@H]2[C@@H](N=C(N3CCC[C@@H](CN)C3)N2Cc2ccccc2)N(C)C1=O	ZINC000169362086	GC	Annotated	Anodyne	
CN1C(=O)[C@@H]2[C@H](N=C(N3CCC[C@@H](CN)C3)N2Cc2ccccc2)N(C)C1=O	ZINC000169362087	GC	Annotated	Anodyne	
CN1C(=O)[C@H]2[C@H](N=C(N3CCC[C@@H](CN)C3)N2Cc2ccccc2)N(C)C1=O	ZINC000169362089	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000169363894	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@@H]2O[C@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000169363895	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000169363969	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@@H]2O[C@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000169363970	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169364501	GC	Annotated	Mild	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169364502	GC	Annotated	Mild	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@@]1(O)C(=O)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000169364786	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@]1(O)C(=O)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000169364787	GC	Annotated	Anodyne	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169372693	GC	Annotated	Anodyne	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169372694	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169372882	GC	Annotated	Mild	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169372883	GC	Annotated	Mild	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169373291	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000169373292	GC	Annotated	Anodyne	
C/C=C1/C[C@@H](COC(C)=O)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000169393669	GC	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@@H]1O)OC(=O)[C@@]21CO1	ZINC000169401987	GC	Annotated	Mild	biogenic
CC(=O)OC[C@]12[C@@H](C=C(C)[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000169414555	GC	Annotated	Anodyne	in-man
CC(=O)OC[C@@]12[C@H](C=C(C)[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000169414570	GC	Annotated	Anodyne	in-man
CC(=O)OC[C@]12[C@H](C=C(C)[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000169414579	GC	Annotated	Anodyne	in-man
CCOC(=O)[C@]1(C#N)[C@@]2(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@@]12C#N	ZINC000169431362	GC	Annotated	Mild	 
CCOC(=O)[C@]1(C#N)[C@]2(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]21C#N	ZINC000169431377	GC	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]4[C@](O)(OC[C@@]4(O)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)[C@H]1O[C@@]31C	ZINC000169639637	GC	Annotated	Anodyne	biogenic
CC(=O)C1=C(O)C=C2O[C@@]34O[C@]3(C(C)=O)C(=O)C(C)=C(O)[C@@]4(O)[C@]2(C)C1=O	ZINC000169640179	GC	Annotated	Mild	 
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@]4(O)C(=O)OC[C@]35[C@H](C[C@H]12)OC(=O)C[C@@H]5[C@H]4C	ZINC000169640395	GC	Annotated	Mild	 
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@]4(O)C(=O)OC[C@]35[C@H](C[C@H]12)OC(=O)C[C@@H]5[C@@H]4C	ZINC000169640793	GC	Annotated	Mild	 
CC1=CC(=O)CC(C)(C)[C@]12CC[C@@]1(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O1)O2	ZINC000169642565	GC	Annotated	Mild	
COc1cc2c(cc1OC)[C@]1(OC2=O)[C@H](O)[C@@H](OC)[C@@H]2O[C@@]23CCN(C)[C@H]31	ZINC000169650584	GC	Annotated	Anodyne	
CO[C@H]1[C@@H]2C(=O)[C@](C)(O)C[C@@H](C)C(O)=C3C(=O)O[C@@]45C[C@@H](C)[C@@H](O[C@]324)[C@H](O)[C@@H]15	ZINC000169655581	GC	Annotated	Anodyne	 
C[C@@H]1C[C@@H](O)[C@]23CO[C@](O)(CC[C@]2(O)[C@@]12C[C@@H](c1ccoc1)OC2=O)[C@]31CO1	ZINC000169669931	GC	Annotated	Anodyne	
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21	ZINC000169670792	GC	Annotated	Anodyne	
CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@]3(C)O[C@@]2(C[C@](C)(O)CCC3=O)OC1=O	ZINC000169674375	GC	Annotated	Anodyne	
Cn1c2ccccc2n2c(c3cccn31)=C(O)N(CCN1CCOCC1)CC2=O	ZINC000169684867	GC	Annotated	Bother	
C=c1c(C#N)c(O)[nH]c(=O)/c1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	ZINC000169685502	GC	Annotated	Mild	
O=C1CS(=O)(=O)C[C@@H]1NN[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21	ZINC000169691814	GC	Annotated	Anodyne	
O=C1CS(=O)(=O)C[C@H]1NN[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21	ZINC000169691815	GC	Annotated	Anodyne	
O=C1CS(=O)(=O)C[C@@H]1NN[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21	ZINC000169691816	GC	Annotated	Anodyne	
O=C1CS(=O)(=O)C[C@H]1NN[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21	ZINC000169691817	GC	Annotated	Anodyne	
COC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])[C@H]1C(=O)C[C@@H]2C1=CC(=O)CC2(C)C	ZINC000169692516	GC	Annotated	Mild	
COC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])[C@H]1C(=O)C[C@H]2C1=CC(=O)CC2(C)C	ZINC000169692517	GC	Annotated	Mild	
C=C(C)Cn1c(O)c(O[S@@](=O)O)s/c1=N\N=c1/scc(O)n1C	ZINC000169693543	GC	Annotated	Mild	
C=C(C)Cn1c(O)c(O[S@@](=O)O)s/c1=N/N=c1\scc(O)n1C	ZINC000169693544	GC	Annotated	Mild	
O=C(CN1CCC[C@@H]1C(=O)N1CC[C@@H](F)C1)N1CCN(c2ncccn2)CC1	ZINC000169697080	GC	Annotated	Anodyne	
O=C(CN1CCC[C@H]1C(=O)N1CC[C@@H](F)C1)N1CCN(c2ncccn2)CC1	ZINC000169697081	GC	Annotated	Anodyne	
CCc1ncnc(N2CCN(S(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1	ZINC000169699818	GC	Annotated	Mild	
CCc1ncnc(N2CCN(C(=O)CC#N)CC2)c1C#Cc1ccc(N)nc1	ZINC000169699825	GC	Annotated	Mild	
CNC(=O)c1nn(C)cc1NC(=O)c1nc([C@@H](C)O)cnc1Nc1cncnc1	ZINC000169701740	GC	Annotated	Anodyne	
CNC(=O)c1nn(C)cc1NC(=O)c1nc([C@H](C)O)cnc1Nc1cncnc1	ZINC000169701741	GC	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc(C(C)=O)cnc2Nc2cncnc2)cnn1C	ZINC000169701807	GC	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc([C@@H](C)O)cnc2Nc2cncnc2)cnn1C	ZINC000169701809	GC	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc([C@H](C)O)cnc2Nc2cncnc2)cnn1C	ZINC000169701810	GC	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc(OC)cnc2Nc2cncnc2)cnn1C	ZINC000169701876	GC	Annotated	Anodyne	
CS(=O)(=O)n1cc2c(n1)CN([C@H]1CN[C@@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000169701980	GC	Annotated	Anodyne	
CS(=O)(=O)n1cc2c(n1)CN([C@H]1CN[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000169701981	GC	Annotated	Anodyne	
Nc1ncnn2c(-c3ccnc(CCO)c3)cc(C(=O)NC3CCC(N)CC3)c12	ZINC000169704069	GC	Annotated	Anodyne	
O=C(O)COCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710971	GC	Annotated	Anodyne	
NC(=O)NCCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710988	GC	Annotated	Anodyne	
CN(C=O)CCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710998	GC	Annotated	Anodyne	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=C=S	ZINC000169711350	GC	Annotated	Reactive	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@H](N=C=S)[C@H]1OC(C)=O	ZINC000169711351	GC	Annotated	Reactive	
Cc1nc2c(c(=O)n1C)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2	ZINC000169711760	GC	Annotated	Anodyne	
CN(C)CCCN1CCN(CCn2c(O)c3n(c2=O)Cc2ccccc2C3)CC1	ZINC000169718933	GC	Annotated	Anodyne	
C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2c(OC)ccc(OC)c12	ZINC000169719828	GC	Annotated	Anodyne	
O=C(O)Cn1c(O)cn(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)c1=O	ZINC000169727424	GC	Annotated	Mild	
COCOn1c(=O)/c(=C/c2ccc(OC)cc2)[nH]/c(=C/c2ccccc2)c1=O	ZINC000169727840	GC	Annotated	Anodyne	
CCOC(=O)N1[C@H]2O[C@H](C(COC(C)=O)=C2COC(C)=O)N1C(=O)OCC	ZINC000017021135	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000017119672	GC	Annotated	Mild	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000017119677	GC	Annotated	Mild	
CC(=O)O[C@@H](C)[C@H](/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O	ZINC000017126383	GC	Annotated	Anodyne	
CO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Br	ZINC000017198146	GC	Annotated	Clean	
CO[C@@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Br	ZINC000017198152	GC	Annotated	Clean	
CC[C@@]1(Br)C(=O)N=C(O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	ZINC000017214643	GC	Annotated	Clean	
CC[C@]1(Br)C(=O)N=C(O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	ZINC000017214645	GC	Annotated	Clean	
CC[C@@]1(Br)C(=O)N=C(O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	ZINC000017214648	GC	Annotated	Clean	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c1N	ZINC000017260905	GC	Annotated	Mild	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c1N	ZINC000017260908	GC	Annotated	Mild	
C[C@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	ZINC000017287736	GC	Annotated	Reactive	
NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2Cl)[C@H]2CO[C@@H]1O2	ZINC000017321042	GC	Annotated	Mild	 
Cc1cc(C)cc(NC(=O)CCC(=O)[C@H]2CCC/C2=N\NC(=O)C(=O)NN)c1	ZINC000018066669	GC	Annotated	Reactive	
O=C(Cn1cncn1)N1CC[C@@H](N2CCN(CCc3ccccc3)CC2)[C@H](O)C1	ZINC000019300733	GC	Annotated	Anodyne	 
O=C(Cn1nnnc1CN1CCOCC1)N1CCCC[C@@H]1CCn1cccn1	ZINC000019638006	GC	Annotated	Anodyne	 
O=C(Cn1nnnc1CN1CCOCC1)N1CCCC[C@H]1CCn1cccn1	ZINC000019638011	GC	Annotated	Anodyne	 
Cn1cnnc1Sc1ccc(CN2CCN(c3cnn(C)c(=O)c3)CC2)o1	ZINC000019731762	GC	Annotated	Anodyne	 
CCOC(=O)[C@@H]1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1	ZINC000019837392	GC	Annotated	Anodyne	 
CCOC(=O)[C@H]1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1	ZINC000019837394	GC	Annotated	Anodyne	 
Nc1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)cc1	ZINC000195064630	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@H]2[C@H]2O[C@@H]21)C(=O)OC	ZINC000195071219	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@H]2[C@@H]2O[C@H]21)C(=O)OC	ZINC000195071229	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@H]2[C@H]2O[C@@H]21)C(=O)OC	ZINC000195075514	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@H]2[C@@H]2O[C@H]21)C(=O)OC	ZINC000195075527	GC	Annotated	Anodyne	
CCC/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@@]1(OC)[C@H]2COC(N)=O	ZINC000195316382	GC	Annotated	Mild	
COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@H](C(=O)OC)NC3=N1	ZINC000195350707	GC	Annotated	Anodyne	
COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@H](C(=O)OC)NC3=N1	ZINC000195350715	GC	Annotated	Anodyne	
C1CN(CC[C@]23O[C@@]4(CCN5CCNCC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CCN1	ZINC000195355962	GC	Annotated	Anodyne	
C1CN(CC[C@@]23O[C@]4(CCN5CCNCC5)[C@H]5[C@H]6C[C@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CCN1	ZINC000195355969	GC	Annotated	Anodyne	
C1CN(CC[C@]23O[C@]4(CCN5CCNCC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CCN1	ZINC000195355976	GC	Annotated	Anodyne	
C1CN(CC[C@@]23O[C@]4(CCN5CCNCC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CCN1	ZINC000195355981	GC	Annotated	Anodyne	
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)CC1	ZINC000195360639	GC	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1	ZINC000195360646	GC	Annotated	Anodyne	 
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C(=C)CC(=O)/C=C(\C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O	ZINC000195424613	GC	Annotated	Mild	
Cn1cc(Br)c(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)n1	ZINC000195427686	GC	Annotated	Anodyne	
[N-]=[N+]=NCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN=[N+]=[N-])C(=O)[C@@H]2[C@H]31	ZINC000195487160	GC	Annotated	Clean	
[N-]=[N+]=NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CN=[N+]=[N-])C(=O)[C@@H]3[C@H]12	ZINC000195487165	GC	Annotated	Clean	
[N-]=[N+]=NCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN=[N+]=[N-])C(=O)[C@@H]2[C@H]31	ZINC000195487170	GC	Annotated	Clean	
[N-]=[N+]=NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CN=[N+]=[N-])C(=O)[C@@H]3[C@H]12	ZINC000195487173	GC	Annotated	Clean	
C=C(C)[C@@H]1C[C@H]2O[C@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O	ZINC000195914278	GC	Annotated	Mild	
C=C(C)[C@@H]1C[C@H]2O[C@@](O)(C(=C)CC(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O	ZINC000196522524	GC	Annotated	Mild	
CC(C)=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12	ZINC000196536431	GC	Annotated	Anodyne	
CC[C@@H](C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12	ZINC000196536459	GC	Annotated	Anodyne	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C=O)=C(C)OC[C@@]21O	ZINC000197216965	GC	Annotated	Reactive	
C/C=C(/C)C(=O)O[C@@H]1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)[C@H]1O)[C@@H]1C[C@H](OC)CCN1C3	ZINC000197343253	GC	Annotated	Anodyne	
COC[C@@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000197915755	GC	Annotated	Anodyne	
COC[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000197915767	GC	Annotated	Anodyne	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc4c(c3)OCO4)C(=O)N2[C@H]1C(=O)O	ZINC000198823431	GC	Annotated	Anodyne	 
O=S1(=O)C[C@@H](N2CC=CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1	ZINC000199211863	GC	Annotated	Anodyne	 
O=S1(=O)C[C@H](N2CC=CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1	ZINC000199211878	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1	ZINC000199236398	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1	ZINC000199236414	GC	Annotated	Anodyne	 
Cc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC(C)C)cc1	ZINC000199236679	GC	Annotated	Anodyne	 
Cc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC(C)C)cc1	ZINC000199236700	GC	Annotated	Anodyne	 
Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NC(C)C	ZINC000199236723	GC	Annotated	Anodyne	 
Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC(C)C	ZINC000199236743	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1	ZINC000199236764	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1	ZINC000199236778	GC	Annotated	Anodyne	 
COCCN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1c(C)cccc1C	ZINC000199237280	GC	Annotated	Anodyne	 
COCCN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1c(C)cccc1C	ZINC000199237295	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F	ZINC000199237834	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F	ZINC000199237848	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1	ZINC000199237873	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1	ZINC000199237892	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCOc1ccccc1	ZINC000199238038	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCOc1ccccc1	ZINC000199238053	GC	Annotated	Anodyne	 
O=C1Nc2ccccc2-n2nnnc2[C@H]1N1CCN(C(=O)c2ccco2)CC1	ZINC000199242194	GC	Annotated	Anodyne	 
O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCN(C(=O)c2ccco2)CC1	ZINC000199242209	GC	Annotated	Anodyne	 
Cc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccc3)c2)[nH]c1=O	ZINC000199315905	GC	Annotated	Anodyne	 
N#CC1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(N)=O)[C@H]1c1ccco1	ZINC000002056699	GC	Annotated	Reactive	 
N#CC1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(N)=O)[C@@H]1c1ccco1	ZINC000002056701	GC	Annotated	Reactive	 
C[C@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@@]1(C)O)C2=O	ZINC000002125883	GC	Annotated	Mild	in-vitro biogenic
COCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	ZINC000002464831	GC	Annotated	Anodyne	 
Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1	ZINC000002464864	GC	Annotated	Anodyne	 
COc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)n1	ZINC000002495763	GC	Annotated	Bother	 
N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1	ZINC000020059752	GC	Annotated	Mild	 
CN(CCN1CCOCC1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1	ZINC000020167549	GC	Annotated	Anodyne	 
CN(CCN1CCOCC1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1	ZINC000020167552	GC	Annotated	Anodyne	 
Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1	ZINC000020416581	GC	Annotated	Anodyne	 
O=C(/C=C/c1cc2occc2cc1O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	ZINC000200069942	GC	Annotated	Anodyne	
COc1cc2ccoc2cc1/C=C/C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	ZINC000200069992	GC	Annotated	Anodyne	
CCCCOC(=O)[C@@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O1)[C@H]2O	ZINC000200663360	GC	Annotated	Anodyne	
CCN(CC)C(=O)c1ccc2c(c1)=C(NNc1ccccc1C(=O)O)C(=O)N=2	ZINC000200773675	GC	Annotated	Anodyne	 
CCCNS(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1Cl)C(=O)N=2	ZINC000200774888	GC	Annotated	Anodyne	 
CCN(CC)C(=O)c1ccc2c(c1)=C(NNc1ccccc1[N+](=O)[O-])C(=O)N=2	ZINC000200774939	GC	Annotated	Bother	 
CCN(CC)C(=O)c1ccc2c(c1)=C(NNc1cccc(C(=O)O)c1)C(=O)N=2	ZINC000200777689	GC	Annotated	Anodyne	 
CN(C)S(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1Cl)C(=O)N=2	ZINC000200777962	GC	Annotated	Anodyne	 
CN1CC2=CCO[C@H]3CC(=O)N4c5c(O)cccc5[C@]5(C[C@@H]1O)C(=O)C[C@@H]2[C@@H]3[C@H]45	ZINC000200867510	GC	Annotated	Anodyne	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2COc1nc(N)nc2nc[nH]c12	ZINC000201303611	GC	Annotated	Anodyne	 
NCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1	ZINC000201469376	GC	Annotated	Anodyne	 
C=C1CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O	ZINC000202154509	GC	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@](C)(O)[C@H](O)[C@H]1OC(=O)[C@H](C)[C@H]1CC[C@](C)(O)[C@@H]2O	ZINC000202197636	GC	Annotated	Mild	
CC1=CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O	ZINC000202235943	GC	Annotated	Anodyne	
O=C(NCc1nn[nH]n1)c1ncc2ccc(=O)n(Cc3ccccc3)c2c1O	ZINC000203412878	GC	Annotated	Anodyne	 
O=C(NCc1nn[nH]n1)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000203414214	GC	Annotated	Anodyne	 
COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOCC1	ZINC000203683928	GC	Annotated	Mild	 
CC(C)NC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1	ZINC000020511254	GC	Annotated	Anodyne	 
CC(C)NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1	ZINC000020511256	GC	Annotated	Anodyne	 
Cc1ccc(CN2CCN(C(=O)Cn3ncc(N(C)C)cc3=O)CC2=O)cc1	ZINC000020541981	GC	Annotated	Anodyne	 
OCC#Cc1ccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)s1	ZINC000020599959	GC	Annotated	Mild	 
CC(C)Cn1c(CN2CCN(CC(=O)NC(C)C)CC2)cnc1S(C)(=O)=O	ZINC000020600208	GC	Annotated	Anodyne	 
Cc1cc(C)n(CCCNC(=O)Cn2nnnc2CN2C[C@H](C)O[C@H](C)C2)n1	ZINC000020600369	GC	Annotated	Anodyne	 
CCc1nn(C)c(NC(=O)Cn2ncc(N3CCC(CN)CC3)cc2=O)c1C	ZINC000020859284	GC	Annotated	Anodyne	 
CCCS(=O)(=O)c1ncc(CN2CCCN(C=O)CC2)n1C[C@@H]1CCCO1	ZINC000020911211	GC	Annotated	Anodyne	 
CCCS(=O)(=O)c1ncc(CN2CCCN(C=O)CC2)n1C[C@H]1CCCO1	ZINC000020911215	GC	Annotated	Anodyne	 
CCCO[C@@H]1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1	ZINC000020999771	GC	Annotated	Anodyne	 
CCCO[C@H]1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1	ZINC000020999772	GC	Annotated	Anodyne	 
CO[C@]1(C)CC[C@@H]2[C@@H]1[C@H](O)C1=C(C(=O)C3=C(C1=O)S(=O)(=O)CCN3)C2(C)C	ZINC000205008275	GC	Annotated	Mild	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](O)O[C@@H](OC)[C@]234)[C@@H]1O	ZINC000205076501	GC	Annotated	Mild	
CC(=O)O[C@H]1C[C@]2(O)C(CO)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CCl	ZINC000205240374	GC	Annotated	Reactive	
CN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2CCO3)C1=O	ZINC000205308501	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2CCO3)C1=O	ZINC000205308514	GC	Annotated	Mild	 
O=C(/C=C/c1cc(O)c2ccoc2c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	ZINC000205440142	GC	Annotated	Anodyne	
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)cc2occc12	ZINC000205440161	GC	Annotated	Anodyne	
CN1C(N)=[N+](C)[C@@H](c2c(C(=O)O)[nH]c3cc(O)c(Br)cc23)[C@H]1O	ZINC000205713490	GC	Annotated	Anodyne	
CCn1c(=O)[nH]n(C/C(C)=C\c2c[n+](Cc3ccc4c(c3)OCO4)c(N)[nH]2)c1=O	ZINC000205717800	GC	Annotated	Anodyne	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CCC1	ZINC000205798305	GC	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CCC1	ZINC000205798325	GC	Annotated	Mild	 
CCOC(=O)Cc1c(C(=O)OCC)[n+](=O)c2cc(C(=O)OC)ccc2n1O	ZINC000205982709	GC	Annotated	Anodyne	 
CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000206065054	GC	Annotated	Anodyne	 
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@H]2N1C(C)=O	ZINC000206065403	GC	Annotated	Anodyne	 
CNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOCC1	ZINC000206172885	GC	Annotated	Mild	 
CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOCC1	ZINC000206172926	GC	Annotated	Mild	 
COc1ccc2c(c1)OC(N)=C1C(=O)N(CCCN3CCOCC3)C(=O)C[C@@H]12	ZINC000206393627	GC	Annotated	Anodyne	 
COc1ccc2c(c1)OC(N)=C1C(=O)N(CCCN3CCOCC3)C(=O)C[C@H]12	ZINC000206393662	GC	Annotated	Anodyne	 
CO[C@@H]1[C@@H](CC(=O)CN2CN(C)CN(C)C2=O)n2cccc2C(=O)N1OC	ZINC000206394561	GC	Annotated	Anodyne	 
CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@](C)(O)[C@H]4O	ZINC000206756520	GC	Annotated	Anodyne	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@]21CCN3C	ZINC000207764643	GC	Annotated	Reactive	 
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)C1=C[C@H](O)[C@H]1O[C@]132	ZINC000210654290	GC	Annotated	Anodyne	
N[C@@H]1[C@H](N(CCO)C(=O)/C=C/c2ccco2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000215379037	GC	Annotated	Anodyne	 
N[C@H]1[C@H](N(CCO)C(=O)/C=C/c2ccco2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000215379119	GC	Annotated	Anodyne	 
C[C@@H]1[C@@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=C[C@H](O)OC1=O	ZINC000215552857	GC	Annotated	Anodyne	biogenic
COC(=O)c1c(OC)c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC	ZINC000215558027	GC	Annotated	Anodyne	
Cc1nc([C@](C)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)CO)n[nH]1	ZINC000215738134	GC	Annotated	Mild	 
Cc1nc([C@@](C)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)CO)n[nH]1	ZINC000215738181	GC	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)NC1CC1	ZINC000215738864	GC	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)NC1CC1	ZINC000215738912	GC	Annotated	Mild	 
CN(C)C(=O)[C@](C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2	ZINC000215745980	GC	Annotated	Mild	 
CN(C)C(=O)[C@@](C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2	ZINC000215746029	GC	Annotated	Mild	 
CN1CCC[C@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)C1=O	ZINC000215746454	GC	Annotated	Mild	 
CN1CCC[C@@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)C1=O	ZINC000215746498	GC	Annotated	Mild	 
CN1CCC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)C1=O	ZINC000215746571	GC	Annotated	Mild	 
CN1CCC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)C1=O	ZINC000215746618	GC	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(n2)-n2cc(C(N)=O)nc2CCO3)no1	ZINC000215746887	GC	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncn[nH]1	ZINC000215747256	GC	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncn[nH]1	ZINC000215747306	GC	Annotated	Mild	 
Cc1nnc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)o1	ZINC000215751132	GC	Annotated	Mild	 
Cc1nnc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)o1	ZINC000215751178	GC	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CNC3COC3)n1CCO2	ZINC000215752476	GC	Annotated	Mild	 
COCCNCc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	ZINC000215753028	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC3(O)CCC3)cc1-2	ZINC000215761806	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#CC3(O)CCC3)cc1-2	ZINC000215762126	GC	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)no1	ZINC000215774500	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C2(CC2)CO3)C1=O	ZINC000215775112	GC	Annotated	Mild	 
NC(=O)c1cc2n(n1)-c1cc(C#C[C@]3(O)CCNC3=O)ccc1OCC2(F)F	ZINC000215777076	GC	Annotated	Mild	 
CN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C(=O)C1	ZINC000219310689	GC	Annotated	Mild	 
N#C[C@H](Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219312978	GC	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@H](O)CO3)no1	ZINC000219418400	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@H](F)CO3)C1=O	ZINC000219441314	GC	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)n[nH]1	ZINC000219458754	GC	Annotated	Mild	 
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)n[nH]1	ZINC000219458820	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)C1=O	ZINC000219466154	GC	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@H](O)CO3)no1	ZINC000219469126	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@](C)(F)CO3)C1=O	ZINC000219474058	GC	Annotated	Mild	 
CN1CC[C@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)C1=O	ZINC000219485825	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)C1=O	ZINC000219487130	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2	ZINC000219487982	GC	Annotated	Mild	 
C[C@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-n2nc(C(N)=O)cc21	ZINC000219492789	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@](C)(F)CO3)C1=O	ZINC000219498288	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)C1=O	ZINC000219500011	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@](C)(O)CF)cc1-2	ZINC000219503748	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)CF)cc1-2	ZINC000219503822	GC	Annotated	Mild	 
C[C@@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-n2nc(C(N)=O)cc21	ZINC000219509193	GC	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@H](F)CO3)C1=O	ZINC000219523845	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@](C)(O)COC)cc1-2	ZINC000219539954	GC	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)COC)cc1-2	ZINC000219540031	GC	Annotated	Mild	 
O=C(O)CN1CCN2CCCCCCCCN(CC1)CCN(CC(=O)O)CC2	ZINC000022039990	GC	Annotated	Anodyne	
COc1c(C)c(O)c2c(c1O)[C@@H]1CO[C@@H]3[C@@H]4C[C@H]5[C@@H](N4)[C@H]([C@@H]2N2CCO[C@H]52)N13	ZINC000022448912	GC	Annotated	Clean	
O=C(OCCN1CCCCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	ZINC000220089774	GC	Annotated	Mild	 
O=Cc1c(O)ccc2nc(N3CC[C@H](NC(=O)CN4CCOCC4)C3)ccc12	ZINC000221063954	GC	Annotated	Anodyne	 
O=Cc1c(O)ccc2nc(N3CC[C@@H](NC(=O)CN4CCOCC4)C3)ccc12	ZINC000221064010	GC	Annotated	Anodyne	 
CN1CCCC12CN(c1nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n1)C2	ZINC000221175354	GC	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H](F)[C@H](F)C3)n2)cn1	ZINC000221203287	GC	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CC4)CC3)n2)cn1	ZINC000221203565	GC	Annotated	Anodyne	 
CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1	ZINC000221230924	GC	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CC4CC3C4)n2)cn1	ZINC000221231012	GC	Annotated	Anodyne	 
CCC[C@@](C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)NO	ZINC000221938299	GC	Annotated	Bother	 
CCC[C@](C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)NO	ZINC000221938352	GC	Annotated	Bother	 
CCS(=O)(=O)N1CC[C@H](n2cc(Oc3nc(=O)c4ccncc4[nH]3)cn2)C1	ZINC000222659520	GC	Annotated	Anodyne	 
C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](C)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl	ZINC000222803283	GC	Annotated	Reactive	in-vitro
CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1	ZINC000224293505	GC	Annotated	Anodyne	 
[O-][n+]1c2cc3c(cc2[n+]([O-])c2c(O)cccc21)CN(CCN1CCOCC1)C3	ZINC000022863248	GC	Annotated	Bother	
Cc1c(Sc2ccccc2)n(COCCN2CCNCC2)c(=O)[nH]c1=O	ZINC000022874921	GC	Annotated	Anodyne	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(c2)OCC3)cc1	ZINC000225180116	GC	Annotated	Bother	 
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(c2)OCC3)cc1	ZINC000225180151	GC	Annotated	Bother	 
COc1cc(F)ccc1C(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1	ZINC000023153296	GC	Annotated	Anodyne	 
COc1cc(F)ccc1C(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1	ZINC000023153297	GC	Annotated	Anodyne	 
CN(C)S(=O)(=O)N1CCC2(CC1)c1ccccc1[C@@H](n1ccnc1)[C@@H]2O	ZINC000023153575	GC	Annotated	Anodyne	 
CCc1nccn1CCC(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1	ZINC000023367461	GC	Annotated	Anodyne	 
CCc1nccn1CCC(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1	ZINC000023367465	GC	Annotated	Anodyne	 
O=C1CN(Cc2cn(C3CCN(C4CSCCSC4)CC3)nn2)CCN1	ZINC000023399477	GC	Annotated	Anodyne	 
CS(=O)(=O)NC1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1	ZINC000023478968	GC	Annotated	Anodyne	 
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C(=O)O)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080715	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C(=O)O)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080726	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]1(C(=O)O)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080729	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]1(C(=O)O)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080732	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080738	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080746	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080750	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000230080755	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]12COC(=O)[C@](C)([C@@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080878	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]12COC(=O)[C@](C)([C@@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080884	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]12COC(=O)[C@](C)([C@@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000230081043	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]12COC(=O)[C@](C)([C@@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000230081051	GC	Annotated	Mild	in-man
C[C@H]1CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2(C(=O)[C@@]4(C)C([C@@H](C)CO)=CC3=O)[C@H]1O	ZINC000230081479	GC	Annotated	Mild	in-man
C[C@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@]24O	ZINC000230081484	GC	Annotated	Mild	in-man
C[C@H]1CC[C@@]2(O)[C@@]3(O[C@]4(O)C[C@@]2(C)C(=O)C=C([C@@H](C)CO)[C@]4(C)C3=O)[C@H]1O	ZINC000230081490	GC	Annotated	Mild	in-man
C[C@H](CO)C1=CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]42O	ZINC000230081496	GC	Annotated	Mild	in-man
CC(=O)O[C@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000230081608	GC	Annotated	Anodyne	in-man
CC(=O)O[C@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000230081615	GC	Annotated	Anodyne	in-man
CC(=O)O[C@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000230081621	GC	Annotated	Anodyne	in-man
CC(=O)O[C@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2	ZINC000230081630	GC	Annotated	Anodyne	in-man
CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000230082383	GC	Annotated	Anodyne	in-man
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000230082388	GC	Annotated	Anodyne	in-man
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	ZINC000230082394	GC	Annotated	Anodyne	in-man
CC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@@H](O)[C@@H](C)CC[C@]24O	ZINC000230087803	GC	Annotated	Anodyne	in-man
CC(C)[C@]1(O)CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@@]31C)[C@@H](O)[C@@H](C)CC[C@]24O	ZINC000230087807	GC	Annotated	Anodyne	in-man
CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@@H](O)[C@@H](C)CC[C@@]42O	ZINC000230087812	GC	Annotated	Anodyne	in-man
CC(C)[C@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@@]31C)[C@@H](O)[C@@H](C)CC[C@@]42O	ZINC000230087819	GC	Annotated	Anodyne	in-man
CCc1csc(CCNC(=O)Cn2ncc(N3CCOCC3)cc2=O)n1	ZINC000023506441	GC	Annotated	Anodyne	 
C=C(C(=O)O[C@@H]1C[C@]2(C)C[C@H]3C(=O)O[C@@H](C4=C(C)[C@H](O)C[C@H]42)[C@@H]13)[C@H](O)CO	ZINC000238730634	GC	Annotated	Mild	
CN1CC[C@]23C(=O)C[C@@H]4[C@H]5[C@H](CC(=O)N(c6c(O)cccc62)[C@@H]53)OC[C@H]2O[C@]24C1	ZINC000238730661	GC	Annotated	Anodyne	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C(C)=O)=COC[C@@]21O	ZINC000238730676	GC	Annotated	Mild	
CC(=O)O[C@H]1C[C@@]2(CO)[C@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000238730788	GC	Annotated	Anodyne	
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2C	ZINC000238731229	GC	Annotated	Mild	
O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@@H](CO)C[C@H](O)[C@H]3O)cc12	ZINC000238731242	GC	Annotated	Clean	
C=C1C[C@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	ZINC000238731328	GC	Annotated	Mild	
C/C=C1/C[C@@H](COC(C)=O)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	ZINC000238731348	GC	Annotated	Anodyne	
C=C[C@]1(C)C[C@H](OC(=O)[C@@]2(CO)CO2)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000238731508	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(O)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238732027	GC	Annotated	Anodyne	
COC(=O)[C@H](C)[C@H]1OC(=O)C=C2[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13	ZINC000238732059	GC	Annotated	Anodyne	
COC1=CC(=O)[C@]2([C@@H]1O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@]21CCN3C	ZINC000238732206	GC	Annotated	Reactive	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)CO)[C@H](O)C(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	ZINC000238732563	GC	Annotated	Mild	
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2C	ZINC000238732726	GC	Annotated	Mild	
C[C@@H]1C=CC(=O)[C@@H]2[C@@]1(CO)CC[C@H]1C(=O)O[C@H]([C@H](CO)CCO)[C@H](O)[C@@]12C	ZINC000238732815	GC	Annotated	Mild	
COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3cc[nH]c3c(=O)n12)C(=O)OC	ZINC000238733026	GC	Annotated	Anodyne	
COC(=S)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)cc1	ZINC000238733424	GC	Annotated	Anodyne	
C=C(CO)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)[C@@H](C)[C@H]12)CO[C@@H]3O	ZINC000238733518	GC	Annotated	Mild	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23	ZINC000238734186	GC	Annotated	Mild	
N=C(N)N[C@H]1[C@H](c2ccc(O)c(O)c2)[C@H](NC(=N)N)[C@H]1c1ccc(O)c(O)c1	ZINC000238734441	GC	Annotated	Clean	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238734672	GC	Annotated	Mild	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@](O)(CO)[C@@H]2C[C@H](O)[C@H]1CCOC1=O	ZINC000238734895	GC	Annotated	Anodyne	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238734964	GC	Annotated	Mild	
CN1CC[C@@]23C(=O)C[C@]4(O)[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@]24C1)c1ccccc13	ZINC000238735515	GC	Annotated	Anodyne	
CO[C@@H](O)[C@]1(O)C[C@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@@]2(O)C(=O)[C@H](O)[C@@]1(O)C3	ZINC000238735908	GC	Annotated	Anodyne	
C[C@H]1[C@@H](C)[C@](C)(O)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(O)CCl)[C@@H]23	ZINC000238735932	GC	Annotated	Reactive	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)CO)C=C(C)[C@]1(O)CC=C(C)[C@H]21	ZINC000238736181	GC	Annotated	Mild	
CC1(C)[C@@H](O)C[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@@H]3[C@]23CO[C@@H](O)[C@H]13)[C@](C)(O)C4=O	ZINC000238736259	GC	Annotated	Anodyne	
COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3[C@H]4OC[C@H](O4)[C@]4(O)CN5CC[C@]21[C@@H]5C[C@H]34	ZINC000238736459	GC	Annotated	Anodyne	
COc1cc2c(cc1O)[C@@]1(O)C(=O)c3c(ccc4c3OCO4)[C@@]1(O)N(C)CC2	ZINC000238737443	GC	Annotated	Anodyne	
C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H]3C[C@H]12	ZINC000238737493	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]4[C@](O)(OC[C@@]4(O)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)[C@H]1O[C@@]31C	ZINC000238737538	GC	Annotated	Mild	
C[C@@]12C(=O)O[C@H]3C=C4[C@H](CC[C@]5(C)[C@@H](O)CO[C@]45O)[C@]4(CC[C@@]1(O)OC4)[C@@H]32	ZINC000238738091	GC	Annotated	Anodyne	
C/C=C1/CC[C@@](C)(OC(C)=O)C(=O)OC[C@@]2(O)CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	ZINC000238738579	GC	Annotated	Bother	
CC(=O)O[C@H]1C2=C(C=C3C(=O)c4c(O)cccc4C(O)=C32)C(=O)[C@@](C)(O)[C@@H]1O	ZINC000238738580	GC	Annotated	Mild	
CC1=C([C@H](C)CO)C[C@@]2(O)[C@@]3(C)CC(=O)O[C@@H]4[C@@H](C)CC[C@@]3(O)[C@@]4(O)[C@@]12O	ZINC000238738878	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)C[C@H]1O)[C@H](C)[C@H]2O	ZINC000238739355	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H](C(=C)C[C@H](OC(=O)/C=C/C)[C@@H]12)[C@H](O)[C@H](O)[C@]3(O)CCl	ZINC000238739464	GC	Annotated	Reactive	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]12	ZINC000238739620	GC	Annotated	Mild	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2C[C@@H](O)C(=C)[C@H]2[C@@H]2OC(=O)[C@H](COC)[C@H]21	ZINC000238739659	GC	Annotated	Mild	
C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H]1O)OC(=O)[C@@]21CO1	ZINC000238739843	GC	Annotated	Mild	
COC1=CC(=O)[C@]2([C@@H]1O)[C@H](Cl)C[C@@]13NCC[C@@]21CC(=O)C(OC)=C3OC	ZINC000238740365	GC	Annotated	Reactive	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]12[C@@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC	ZINC000238740380	GC	Annotated	Mild	
CC(=O)OCC(O)(COC(C)=O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2[C@H]1O	ZINC000238740486	GC	Annotated	Anodyne	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CC=C(C)[C@@H]2C3(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O	ZINC000238740789	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]4[C@](O)(OC[C@@]4(O)C[C@@H](OC(=O)CC(C)C)[C@@H]12)[C@H]1O[C@@]31C	ZINC000238741178	GC	Annotated	Mild	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23	ZINC000238741694	GC	Annotated	Mild	
CCOC(=O)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	ZINC000238741844	GC	Annotated	Anodyne	
COc1c(O)c(OC)c2c(c1O)[C@@H](O)[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2	ZINC000238741929	GC	Annotated	Clean	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]12[C@@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@H]2OC	ZINC000238742004	GC	Annotated	Mild	
C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@]2(O)[C@H]2OC(=O)[C@@H](C)[C@H]12)[C@@H](C)O	ZINC000238742479	GC	Annotated	Mild	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@@H]([C@@H]34)[C@@]2(C)C1=O	ZINC000238742578	GC	Annotated	Mild	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23	ZINC000238742671	GC	Annotated	Mild	
COC(=O)[C@@]1(O)C=C(C)C2=CC(=O)[C@@]3(C)[C@H]4C(=O)O[C@H]([C@@H]4C)[C@H](O)[C@@H]3[C@]21C	ZINC000238743168	GC	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1C[C@H](O)[C@@]2(C)C[C@H]3[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]3(O)CO	ZINC000238743376	GC	Annotated	Anodyne	
C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@H]([C@H](C=O)CC[C@H]2O)[C@@H](O)[C@@H]1C(=C)C(=O)OC	ZINC000238743520	GC	Annotated	Mild	
CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238743582	GC	Annotated	Anodyne	
C/C(=C\C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2)CO	ZINC000238743693	GC	Annotated	Mild	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	ZINC000238743816	GC	Annotated	Mild	
C[C@@]12C3=CC=C[C@@H]1[C@@]1(C)C[C@@H](/C(=C\C(=O)O)CO)OC(=O)[C@]1(O)C[C@@H]2OC3=O	ZINC000238743932	GC	Annotated	Anodyne	
CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3CC[C@@]4(C)O[C@@]34[C@H]2OC1=O	ZINC000238744196	GC	Annotated	Anodyne	
C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C)C[C@H]12	ZINC000238744477	GC	Annotated	Mild	
C=C[C@@](C)(O)[C@@H](O[C@H]([C@H](O)CC(C)(C)O)[C@](C)(O)C=C)[C@@H](O)CC(C)(C)O	ZINC000238744832	GC	Annotated	Mild	
Cc1cc2c(c(C)c1CCO)C(=O)C(C)(C)[C@@H]2O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000238745459	GC	Annotated	Anodyne	
CC[C@@]12C(=O)O[C@@H]3CCN(C)CC=C(COC(=O)[C@@](C)(OC1=O)[C@H]2C)C3=O	ZINC000238746187	GC	Annotated	Mild	
C[C@H]1C[C@@]2(C)O[C@H]2C(=O)O[C@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O	ZINC000238746400	GC	Annotated	Mild	
CC(=O)OC[C@]1(OC(C)=O)C=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000238746711	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	ZINC000238746736	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@H]1C[C@H]1[C@@H]2[C@]23[C@@H](O)CCC(C)(C)[C@H]2[C@H](O)[C@@]1(O)O[C@@H]3OC	ZINC000238746768	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1CCN2C[C@H]3[C@H](O)[C@H](CN4C(=O)[C@@H](O)CC[C@H]34)[C@@H]2C1	ZINC000238746953	GC	Annotated	Anodyne	
C[C@@H](O)[C@@](C)(O)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O	ZINC000238747145	GC	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@H](O)C[C@@H]2OC3=O	ZINC000238747236	GC	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)([C@@H](O)C[C@@H]1OC3=O)[C@@H]42	ZINC000238747252	GC	Annotated	Mild	
C[C@@H]1[C@H](O)C[C@@]23COC(=O)[C@]2(O)[C@H]2O[C@H]2C[C@H]3[C@@]12C[C@H](c1ccoc1)OC2=O	ZINC000238747792	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O	ZINC000238747814	GC	Annotated	Mild	
CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5[C@@H](O)C(=O)N(c6ccccc62)[C@H]3[C@@H]45)C1	ZINC000238747969	GC	Annotated	Anodyne	
CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)CC[C@@H]1OC(C)=O)OC(C)=O	ZINC000238748074	GC	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC=O)CC[C@@](C)(/C=C3/OC(=O)C(CO)=C31)O2	ZINC000238748194	GC	Annotated	Anodyne	
CO[C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)C(=O)[C@@H](O)CC[C@@H]3C[C@H]3OC(=O)C[C@@](O)([C@H]1C)[C@@]23C	ZINC000238748719	GC	Annotated	Anodyne	
CC(=O)O[C@@H](C)[C@H](/C=C/[C@@H]1O[C@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O	ZINC000238748746	GC	Annotated	Anodyne	
C=C(C)[C@@H]1C[C@@H]2O[C@@](O)(C(=C)CC(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O	ZINC000238749379	GC	Annotated	Mild	
C=C1C[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12COC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)C2	ZINC000238749405	GC	Annotated	Mild	
CC1=C2C[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H](C)[C@H]2CC1=O	ZINC000238750340	GC	Annotated	Mild	
C=C1C[C@]23C[C@H]1[C@@H]1C[C@H]2[C@@]2(C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]2[C@@H]3C(=O)O)C(=O)O1	ZINC000238750639	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)O)[C@@H]1C(C)C	ZINC000238751045	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)O)[C@@H]1C(C)C	ZINC000238751056	GC	Annotated	Mild	
C[C@H]1C[C@@]2(O[C@@H]2C)C(=O)O[C@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O	ZINC000238751150	GC	Annotated	Mild	
C[C@@H]1O[C@@]12C[C@H](C)[C@@](C)(O)C(=O)OCC1=CCN(C)CC[C@@H](OC2=O)C1=O	ZINC000238751286	GC	Annotated	Mild	
C/C=C(/C)C(=O)OC[C@@H]1O[C@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@@H]1O	ZINC000238751622	GC	Annotated	Anodyne	
C[C@@H]1C[C@@H](O)[C@]23COC(=O)[C@@]1(C[C@H](O)c1ccoc1)[C@H]2C[C@H](O)C=C3CO	ZINC000238751724	GC	Annotated	Anodyne	
COC[C@H](OC)[C@](COC)(CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)OC	ZINC000238751780	GC	Annotated	Anodyne	
CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238751981	GC	Annotated	Anodyne	
CCO[C@@H]1S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000238752502	GC	Annotated	Anodyne	
COC(=O)[C@H](C)[C@H]1OC(=O)C=C2[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13	ZINC000238752714	GC	Annotated	Anodyne	
COc1c(C)c(O)c2c(c1O)[C@H]1CO[C@@H]3[C@@H]4C[C@@H]5[C@@H]6OCCN6[C@H]2[C@@H]([C@@H]5N4)N13	ZINC000238752845	GC	Annotated	Clean	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000238753207	GC	Annotated	Mild	
CC[C@@H](C)C(=O)OC[C@@H]1O[C@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@@H]1O	ZINC000238753220	GC	Annotated	Anodyne	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H]1C=CC(=O)O1)[C@H]1Cc2cccc(O)c2C(=O)O1	ZINC000238753341	GC	Annotated	Anodyne	
CC[C@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1O)C2=O	ZINC000238753514	GC	Annotated	Mild	
CCO[C@H]1CC(=O)[C@@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC1=O	ZINC000238753618	GC	Annotated	Anodyne	
C[C@@]12[C@@H]([C@H]3OC(=O)[C@]1(O)[C@@H]1O[C@H]31)[C@@]1(C)C[C@H](c3ccoc3)OC(=O)C1=C[C@H]2O	ZINC000238753891	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)C[C@H]1O)[C@H](C)[C@H]2O	ZINC000238753936	GC	Annotated	Mild	
C=C1[C@H](O)CC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)[C@@H](O)[C@@H](O)[C@@]12CO	ZINC000238754295	GC	Annotated	Mild	
C=C(CO)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2	ZINC000238754417	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1CCN2C[C@@H]3[C@H](O)[C@@H](CN4C(=O)[C@@H](O)CC[C@H]34)[C@@H]2C1	ZINC000238754960	GC	Annotated	Anodyne	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@@H](O)C(=O)[C@@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000238755728	GC	Annotated	Mild	
C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000238755878	GC	Annotated	Mild	
C[C@@H]1[C@@H](C)[C@](O)(CCl)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	ZINC000238756152	GC	Annotated	Reactive	
C=C[C@@H]1[C@@H](C)[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000238756209	GC	Annotated	Mild	
O=C1[C@@H]2C(=O)[C@]3(O)C[C@]45CCCN1[C@@H]4[C@]21c2ccc4c(c2N[C@]31CC5)OCO4	ZINC000238756224	GC	Annotated	Anodyne	
CO[C@H](O)[C@@]1(O)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@]2(O)C(=O)[C@H](O)[C@]1(O)C3	ZINC000238756237	GC	Annotated	Anodyne	
COC[C@H]1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O	ZINC000238756829	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000238756970	GC	Annotated	Mild	
C[C@H]1C[C@H](O)[C@@]23COC(=O)[C@]2(O)[C@H]2O[C@H]2C[C@@H]3[C@@]12C[C@@H](c1ccco1)OC2=O	ZINC000238757019	GC	Annotated	Anodyne	
C=C1C2=CC(=O)[C@](C)(C[C@@H]3O[C@](O)([C@H](C)CC)[C@@](C)(C(=O)O)[C@@H]3[C@H](O)[C@H]1O)O2	ZINC000238757391	GC	Annotated	Mild	
CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(O)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238757607	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H](C(=C)C[C@H](OC(=O)/C=C/C)[C@@H]12)[C@@H](O)[C@H](O)[C@]3(O)CCl	ZINC000238757728	GC	Annotated	Reactive	
C[C@@]1(O)c2cccc(O)c2C(=O)c2c1cc(CC(=O)O)c(C(=O)CC(N)=O)c2O	ZINC000238757747	GC	Annotated	Anodyne	
CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@@H]1C)O[C@H]4C)[C@H]23	ZINC000238757872	GC	Annotated	Anodyne	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23	ZINC000238757926	GC	Annotated	Mild	
C[C@H]1[C@H](O)C(=O)[C@]2(C)C(CO)=CCC[C@@H]2[C@]1(C)C[C@H](O)[C@]1(C(=O)C=O)CO1	ZINC000238758039	GC	Annotated	Anodyne	
C[C@@]12CC[C@@H]3C(=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@@]34CO[C@@]5(O)C[C@H]4O)[C@@H]1OCC2=O	ZINC000238758443	GC	Annotated	Anodyne	
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H]([C@@H](C)C(=O)O)[C@@H](OC(=O)C(=C)CO)C2	ZINC000238758590	GC	Annotated	Mild	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000238758870	GC	Annotated	Mild	
C[C@@H]1C[C@@H](O)[C@@]23COC(=O)[C@]2(O)[C@@H]2O[C@@H]2C[C@@H]3[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000238759122	GC	Annotated	Anodyne	
COC(=O)[C@H](C)[C@H]1OC(=O)C=C2[C@@H]1C[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4[C@H](O)[C@@]2(C)[C@@H]13	ZINC000238759490	GC	Annotated	Anodyne	
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@@](O)(C(=O)c2ccccc2)[C@@H]3O)o1	ZINC000238759632	GC	Annotated	Mild	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000238760113	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@]3(O)[C@H](C)OC(=O)[C@H]3C)[C@H]12	ZINC000238760457	GC	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C12	ZINC000238760540	GC	Annotated	Anodyne	
CC(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C	ZINC000238760738	GC	Annotated	Anodyne	
COc1cc(C[C@@]2(O)CO[C@@](O)(c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O	ZINC000238760830	GC	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@]1(O)C=C[C@@](C)(O)[C@H]21	ZINC000238760981	GC	Annotated	Mild	
C[C@@]12C3=CC=C[C@@H]1[C@@]1(C)C[C@@H](/C(=C/C(=O)O)CO)OC(=O)[C@]1(O)C[C@@H]2OC3=O	ZINC000238761179	GC	Annotated	Anodyne	
CN1CC[C@@]23C(=O)C[C@@H]4[C@@H]5[C@@H]2N(C(=O)[C@@H](O)[C@@H]5OC[C@H]2O[C@]24C1)c1ccccc13	ZINC000238761555	GC	Annotated	Anodyne	
C[C@@H]1C[C@@H](O)[C@@]23COC(=O)[C@]2(O)[C@H]2O[C@H]2C[C@@H]3[C@@]12C[C@@H](c1ccco1)OC2=O	ZINC000238761744	GC	Annotated	Anodyne	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)CC(C)(C)O)[C@@H]12)[C@H](C)O	ZINC000238761794	GC	Annotated	Anodyne	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1	ZINC000238762109	GC	Annotated	Mild	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@@H](O)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000238762273	GC	Annotated	Mild	
C/C=C1/CC[C@@](C)(OC(C)=O)C(=O)OC[C@@]2(O)CCN3CC[C@@H](OC1=O)[C@H]32	ZINC000238762587	GC	Annotated	Anodyne	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12)[C@@H](C)O	ZINC000238762598	GC	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)[C@@](C)(O)CCl)C(=C)[C@@H]1C[C@H](O)[C@]3(CO3)[C@H]21	ZINC000238762898	GC	Annotated	Reactive	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(O)CO)C(C=O)=C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238763003	GC	Annotated	Reactive	
CCC(=O)[C@]12N[C@H]3C[C@@]4(C(=O)N(OC)c5cc(OC)ccc54)[C@H](OC[C@H]31)[C@@H]2O	ZINC000238763017	GC	Annotated	Anodyne	
C/C(=C(/O)CO)[C@H]1OC(=O)C=C2[C@]3(C)[C@@H]4[C@H](C[C@@H]5O[C@@H]53)C(=O)O[C@@H]4[C@H]3O[C@]213	ZINC000238763035	GC	Annotated	Anodyne	
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)O)[C@@H](OC(=O)C(=C)CO)C2	ZINC000238763341	GC	Annotated	Mild	
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000238763444	GC	Annotated	Anodyne	
CC[C@@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@H](C)[C@H]1OC(C)=O)[C@@H]23	ZINC000238763668	GC	Annotated	Anodyne	
C=C[C@]1(CO)C[C@H](OC(=O)/C(=C\C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000238763897	GC	Annotated	Mild	
C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1	ZINC000238764029	GC	Annotated	Mild	
C[C@@H]1C[C@@H](O)[C@@]23COC(=O)[C@]2(O)[C@H]2O[C@H]2C[C@@H]3[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000238764496	GC	Annotated	Anodyne	
COC[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000238764635	GC	Annotated	Anodyne	
C=C1[C@@H]2C[C@@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2OC[C@]4(C)CC[C@H](O)[C@@]32[C@@H]4C=O)[C@@H]1O	ZINC000238764785	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3CC[C@@](C)(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H]3C[C@H]12	ZINC000238764887	GC	Annotated	Mild	
CC1=C(C[C@@H]2OC(=O)C3=CCC[C@@H](O)[C@@]32C)C(=O)O[C@H](C2=C[C@@H](O)OC2=O)C1	ZINC000238764954	GC	Annotated	Anodyne	
C=C1C[C@H](OC(=O)[C@H]2O[C@@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	ZINC000238765694	GC	Annotated	Reactive	
C=C[C@]1(C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000238766160	GC	Annotated	Mild	
COC[C@H]1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000238766203	GC	Annotated	Anodyne	
N=C(N)N/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(=N)N)O2	ZINC000238766455	GC	Annotated	Clean	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@H]4[C@H]3[C@H]([C@H](O)[C@@H](O)[C@@]4(C)O)[C@@]2(C)C1=O	ZINC000238766598	GC	Annotated	Mild	
C=C(CO)C(=O)O[C@H]1[C@H](C(=C)C(=O)OC)CC[C@@]2(C)[C@H](O)C[C@H](O)C(=C)[C@H]12	ZINC000238766767	GC	Annotated	Mild	
C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@@H](O)[C@@H]1C(=C)C(=O)OC	ZINC000238767089	GC	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)C[C@@](C)(O)[C@@]1(O)[C@@H](O)[C@H]3O[C@@]3(C)[C@H]21	ZINC000238767306	GC	Annotated	Mild	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H]1OC(=O)[C@@]23CCC[C@](C)(CO)[C@@H]3[C@H]1O	ZINC000238767399	GC	Annotated	Mild	
CC(=O)[C@H]1CC[C@@H]2[C@]34CO[C@@]5(O)[C@H](OC(=O)[C@@]25[C@H]1O)[C@H]3C(C)(C)CC[C@H]4O	ZINC000238767911	GC	Annotated	Anodyne	
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]1(C)[C@H]2C[C@@H]2OC(=O)[C@@]1(O)[C@H]2O	ZINC000238768225	GC	Annotated	Anodyne	
COC(=O)[C@H](C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	ZINC000238768303	GC	Annotated	Anodyne	
C[C@]1(O)C[C@H](O)[C@@]23CO[C@]2(CO)CCC[C@]3(O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000238768332	GC	Annotated	Anodyne	
C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)[C@]1(O)C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O	ZINC000238768374	GC	Annotated	Anodyne	
COC[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CO)[C@H](C[C@H](O)C(C)(C)[C@@H]1C=O)OC3=O	ZINC000238768574	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(CC[C@H](OC(=O)/C(=C\C)CO)[C@]3(C)C[C@H](O)[C@@H]12)CO4	ZINC000238769089	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)[C@H](OC(=O)C=C(C)C)C(C)=C1C[C@H]3O[C@@]3(C)[C@@]12O	ZINC000238769145	GC	Annotated	Mild	
C/C=C1/C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23	ZINC000238769380	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]4[C@](O)(OC[C@@]4(O)C[C@@H](OC(=O)CC(C)C)[C@@H]12)[C@H]1O[C@@]31C	ZINC000238769636	GC	Annotated	Mild	
COC(=O)[C@H](C)[C@H]1OC(=O)C=C2[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@@H]1[C@]2(C)C[C@@H]1O[C@@H]13	ZINC000238769716	GC	Annotated	Anodyne	
C[C@@]1(C[C@@H](O)C2=C[C@H](O)OC2=O)[C@@H](C(=O)O)C[C@H]2OC(=O)C3=CCC[C@@H]1[C@]32C	ZINC000238770299	GC	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000238770681	GC	Annotated	Mild	
COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000238770712	GC	Annotated	Anodyne	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@H]1[C@@H](C(=O)O)C[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000238770841	GC	Annotated	Mild	
CN[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)C(C)(C)C(=O)[C@H]1C(C)C	ZINC000238770881	GC	Annotated	Anodyne	
CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238770965	GC	Annotated	Anodyne	
C=C[C@@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)CO)[C@H]2[C@@H](OC(=O)[C@@H]2C)[C@@H]1C(=C)CO	ZINC000238771137	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(=C\C)CO)[C@]3(C)C[C@H](O)[C@@H]12)CO4	ZINC000238771317	GC	Annotated	Mild	
N=C(N)N/C=C/c1ccc2c(c1)O[C@H](NC(=N)N)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000238772705	GC	Annotated	Clean	
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@]3(O)O[C@H]1OC)C(C)(C)CC[C@H]2O	ZINC000238772768	GC	Annotated	Mild	
C[C@H](O)[C@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@@]1(C)O	ZINC000238772880	GC	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(CO)=C31)O2	ZINC000238772979	GC	Annotated	Mild	
C=C1C[C@@H](OC(=O)[C@](C)(O)C(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	ZINC000238773137	GC	Annotated	Mild	
C=C(CO)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@]1(C)C(=C)O	ZINC000238773460	GC	Annotated	Mild	
CN1CC[C@]23C(=O)C[C@@]4(O)C(=CCOC5=CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1	ZINC000238773557	GC	Annotated	Anodyne	
COC(=O)c1cc(O)cc2oc3cc([C@H](CO)[C@H](O)CO)cc(O)c3c(=O)c12	ZINC000238773873	GC	Annotated	Bother	
C/C=C(/C)C(=O)O[C@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H]2O[C@H]2[C@H](C)[C@@]1(O)C(=O)C[C@H](C)O	ZINC000238775081	GC	Annotated	Anodyne	
COC(=O)Cc1ccc(N2CC[C@@H]3[C@H]2[C@@H]2C(=O)C[C@H]3[C@@]3(O)CC(=O)O[C@@H]23)cc1	ZINC000238775235	GC	Annotated	Anodyne	
CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238775643	GC	Annotated	Mild	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC	ZINC000238775788	GC	Annotated	Mild	
CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)[C@@H]([C@H]3OC(=O)[C@@H](C)[C@H]13)[C@](C)(O)[C@H]1O[C@H]12	ZINC000238775795	GC	Annotated	Anodyne	
C/C(=C\C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12)CO	ZINC000238776123	GC	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)CC(C)C)C[C@]1(O)CO[C@]3(O)[C@H]4O[C@@]4(C)[C@H]2[C@H]31	ZINC000238776946	GC	Annotated	Mild	
CC(=O)OC[C@@]1(OC(C)=O)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000238776992	GC	Annotated	Anodyne	
COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@@H](O)C[C@H]4[C@](C)(O)[C@@H](O)C(=O)[C@@H]([C@@]2(C)C1=O)[C@]34C	ZINC000238777016	GC	Annotated	Mild	
CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@](O)(O3)[C@@](C)(O)C[C@H]2OC(C)=O)OC1=O	ZINC000238777450	GC	Annotated	Anodyne	
COC(=O)C1=C2Nc3ccccc3[C@@]23[C@H](O)CN2CC[C@@H]4O[C@@H](O)C[C@]4(C1)[C@H]23	ZINC000238777949	GC	Annotated	Anodyne	
C[C@@]12C(=O)O[C@H]3C=C4[C@H](CC[C@]5(C)[C@@H](O)CO[C@@]45O)[C@]4(CC[C@@]1(O)OC4)[C@H]32	ZINC000238778132	GC	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)(C)O)[C@H]12	ZINC000238778378	GC	Annotated	Anodyne	 
Cc1cc2c(c(C)c1CCO)C(=O)C(C)(C)[C@@H]2O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000238778383	GC	Annotated	Anodyne	
C=C1C[C@H](O)[C@@H](C(=C)C(=O)O)[C@H](OC(=O)[C@@H]2CCCN2)[C@H]2C(=C)[C@@H](O)C[C@@H]12	ZINC000238778442	GC	Annotated	Mild	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2N[C@@H]1C[C@@H]1C(C(C)=O)=COC[C@]21O	ZINC000238779017	GC	Annotated	Mild	
C[C@@H]1C[C@@]2(O)OC[C@@]3(O)[C@@H](O)CC[C@H]4[C@@]23COC(=O)[C@@]41C[C@H](O)c1ccoc1	ZINC000238779120	GC	Annotated	Anodyne	
C[C@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@H]2CCN(C)CC=C(COC(=O)[C@@]1(C)O)C2=O	ZINC000238779232	GC	Annotated	Mild	
C=C1C[C@H](OC(=O)[C@H]2O[C@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	ZINC000238779838	GC	Annotated	Reactive	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](O)[C@@H]12	ZINC000238780611	GC	Annotated	Mild	
N[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O	ZINC000238780835	GC	Annotated	Anodyne	
C[C@H](O)[C@](C)(O)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O	ZINC000238781173	GC	Annotated	Mild	
COc1c(C)c(O)c2c(c1O)[C@H]1CO[C@@H]3[C@@H]4C[C@@H]5[C@@H](N4)[C@H]([C@@H]2N2CCO[C@H]52)N13	ZINC000238781181	GC	Annotated	Clean	
CC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1O)C2=O	ZINC000238781350	GC	Annotated	Mild	
O=C(/C=C\c1cc2occc2cc1O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	ZINC000238781596	GC	Annotated	Anodyne	
O=C(O)[C@H]1O[C@@H](O[C@@H]2c3cc4ccccc4cc3C=C[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000238781636	GC	Annotated	Anodyne	
CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(O)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238781786	GC	Annotated	Anodyne	
O=C1Oc2c(O)cccc2[C@@]2(O)C[C@@H]1[C@]13O[C@]21C(=O)c1c(O)cccc1C3=O	ZINC000238782634	GC	Annotated	Clean	
C/C=C(/C)C(=O)O[C@H]1CCN2CC[C@@H](COC(=O)[C@@]3(O)[C@H](C)OC(=O)[C@@H]3C)[C@H]12	ZINC000238782635	GC	Annotated	Anodyne	
CC1=CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@]13O[C@]1(C)C(=O)O[C@H]3/C=C(/C)C[C@H](O)[C@@H]2O	ZINC000238783021	GC	Annotated	Anodyne	
CN1C(=O)c2cc(C(N)=O)nc3c(N)c(I)c(N)c1c23	ZINC000238783022	GC	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238783363	GC	Annotated	Anodyne	
COC(=O)[C@@H](CO)[C@H]1C=C2[C@@H](CC1)[C@@]13CO[C@]2(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]3O	ZINC000238783482	GC	Annotated	Anodyne	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C[C@H]3[C@H](C)[C@]4(O)C(=O)OC[C@@]31[C@@H]24	ZINC000238783495	GC	Annotated	Mild	
C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000238783523	GC	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@H](C=C(C)[C@@H](O)[C@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	ZINC000238784479	GC	Annotated	Anodyne	
COc1ccc2c(c1)[C@](O)(CCn1c(=O)c3ccccc3n(C)c1=O)C(=O)N2	ZINC000238784677	GC	Annotated	Anodyne	
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCN1	ZINC000238785075	GC	Annotated	Anodyne	
COc1cc(C[C@@]2(O)C(=O)OC[C@]2(O)Cc2ccc3c(c2)OCO3)ccc1O	ZINC000238785665	GC	Annotated	Anodyne	
COc1cc2ccoc2cc1/C=C\C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	ZINC000238786065	GC	Annotated	Anodyne	
C[C@H]1CC[C@H]2[C@@H](C=C[C@H]3[C@@H]2C(=O)[C@]24C(=O)N(C)[C@H](CO)[C@@]2(O)O[C@H](C)[C@H]34)C1	ZINC000238786845	GC	Annotated	Anodyne	
CO[C@@H]1CC(=O)[C@]23O[C@@]2([C@H]1O)[C@@H](O)[C@H]1O[C@H]1C31Oc2cccc3cccc(c23)O1	ZINC000238787597	GC	Annotated	Anodyne	
CC1=CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C\[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O	ZINC000238788265	GC	Annotated	Anodyne	
CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@H](CO)C4=O	ZINC000238788294	GC	Annotated	Anodyne	
C[C@H]1CC[C@H]2[C@@H](C=C[C@H]3[C@@H]2C(=O)[C@]24C(=O)N(C)[C@H](CO)[C@@]2(O)O[C@@H](C)[C@H]34)C1	ZINC000238788550	GC	Annotated	Anodyne	
C[C@@]1(O)C[C@@H](C[C@@](C)(O)[C@H](O)COc2ccc3ccc(=O)oc3c2O)OC1=O	ZINC000238788677	GC	Annotated	Anodyne	
CC(C)(O[C@H]1COC(=O)[C@]1(C)O)[C@H](O)Cc1c(O)ccc2ccc(=O)oc12	ZINC000238789169	GC	Annotated	Anodyne	
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C\N2c3cc(O)c(O)cc3C[C@H]2C(=O)O)=C1	ZINC000238789355	GC	Annotated	Clean	 
C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@]3(O)[C@H](C)C(=O)O[C@@H]3C)[C@H]12	ZINC000238789401	GC	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)[C@H](O)C[C@@H]1CN4C[C@@H](C)[C@@H](C=C[C@@]12O)[C@]43O	ZINC000238789630	GC	Annotated	Anodyne	
C=C1CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C\[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O	ZINC000238789665	GC	Annotated	Mild	
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2cccs2)[C@H]3C1=O	ZINC000245380685	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCc2cccs2)[C@H]3C1=O	ZINC000245380686	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]3C1=O	ZINC000248320968	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCc2ccc(F)cc2)[C@H]3C1=O	ZINC000248320970	GC	Annotated	Anodyne	 
CCCn1c(N)c(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c(=O)n(C)c1=O	ZINC000002638182	GC	Annotated	Mild	 
CCOC(=O)C1CCN(C(=O)Cn2c(=O)c3ccccc3n(CC)c2=O)CC1	ZINC000002923203	GC	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	ZINC000002940350	GC	Annotated	Anodyne	 
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1	ZINC000002964761	GC	Annotated	Anodyne	 
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1	ZINC000002964763	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCc2ccc(C)cc2)[C@H]3C1=O	ZINC000250478041	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCCc2ccccc2)[C@H]3C1=O	ZINC000250480894	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCCc2ccccc2)[C@H]3C1=O	ZINC000250480898	GC	Annotated	Anodyne	 
Cc1cc(C)n(CCC(=O)N[C@@H]2C[C@H](c3nnc(CN(C)C)n3C)C2)c(=O)n1	ZINC000252537561	GC	Annotated	Anodyne	 
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@@H]1[C@@H]2C[C@H]3[C@H](CO[C@H]31)C2)c1ccccc1	ZINC000253632403	GC	Annotated	Anodyne	 
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@@H]1[C@H]2C[C@@H]3CO[C@H]1[C@H]3C2)c1ccccc1	ZINC000253632404	GC	Annotated	Anodyne	 
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@@H]1[C@@H]2C[C@@H]3[C@@H]1OC[C@@H]3C2)c1ccccc1	ZINC000253632405	GC	Annotated	Anodyne	 
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@@H]1[C@H]2C[C@@H]3CO[C@@H]1[C@H]3C2)c1ccccc1	ZINC000253632406	GC	Annotated	Anodyne	 
CCCCC[C@H](C[C@H](O)NO)[C@H](O)N[C@H](C(C)C)[C@H](O)N1CCC[C@H]1CO	ZINC000253643330	GC	Annotated	Anodyne	 
CCCCC[C@H](C[C@H](O)NO)[C@H](O)N[C@H](C(C)C)[C@@H](O)N1CCC[C@H]1CO	ZINC000253643332	GC	Annotated	Anodyne	 
CCCCC[C@H](C[C@H](O)NO)[C@H](O)N[C@H](C(C)C)[C@H](O)N1CCC[C@@H]1CO	ZINC000253643335	GC	Annotated	Anodyne	 
CCCCC[C@H](C[C@H](O)NO)[C@H](O)N[C@H](C(C)C)[C@@H](O)N1CCC[C@@H]1CO	ZINC000253643336	GC	Annotated	Anodyne	 
C1CN(CC[C@]23O[C@@]4(CCN5CCNCC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)CCN1	ZINC000253651184	GC	Annotated	Anodyne	 
C1CN(CC[C@]23O[C@@]4(CCN5CCNCC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)CCN1	ZINC000253651192	GC	Annotated	Anodyne	 
C1CN(CC[C@@]23O[C@]4(CCN5CCNCC5)[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@@H]([C@H]25)[C@@H]4[C@@H]63)CCN1	ZINC000253651197	GC	Annotated	Anodyne	 
C1CN(CC[C@@]23O[C@@]4(CCN5CCNCC5)[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CCN1	ZINC000253651202	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@@H]2O[C@@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000253666671	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@@H]2O[C@@H]2[C@H]2O[C@@H]21)C(=O)OC	ZINC000253666677	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@@H]2O[C@@H]2[C@H]2O[C@@H]21)C(=O)OC	ZINC000253666682	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@@H]2O[C@@H]2[C@@H]2O[C@H]21)C(=O)OC	ZINC000253666687	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@@H]2O[C@@H]2[C@@H]2O[C@H]21)C(=O)OC	ZINC000253666693	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@@H]2O[C@@H]2[C@H]2O[C@H]21)C(=O)OC	ZINC000253666698	GC	Annotated	Anodyne	 
CC(C)C[C@H](NC(=O)[C@H](O)[C@H]1C=CC(=O)O1)[C@H]1Cc2cccc(O)c2C(=O)O1	ZINC000253671894	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000253693205	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000253693211	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000253693217	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000253693221	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000253693481	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000253693490	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000253693498	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000253693657	GC	Annotated	Anodyne	 
O=C(O)/C=C(\C(=O)O)[C@@H]1[C@@H]2CCN3CC[C@@H]4CCO[C@@H]5CC(=O)N[C@@H]1[C@@H]5[C@@H]4[C@H]23	ZINC000253724034	GC	Annotated	Anodyne	 
O=C(O)/C=C(\C(=O)O)[C@H]1[C@@H]2NC(=O)C[C@H]3OCC[C@H]4CCN5CC[C@@H]1[C@@H]5[C@@H]4[C@@H]23	ZINC000253724040	GC	Annotated	Anodyne	 
O=C(O)/C=C(\C(=O)O)[C@@H]1[C@@H]2CCN3CC[C@@H]4CCO[C@@H]5CC(=O)N[C@@H]1[C@@H]5[C@H]4[C@H]23	ZINC000253724044	GC	Annotated	Anodyne	 
Cn1c(=O)c2ncn(CC(=O)N=Nc3c(O)[nH]c4ccccc34)c2n(C)c1=O	ZINC000253993166	GC	Annotated	Clean	 
COC(=O)CCC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1	ZINC000254047108	GC	Annotated	Clean	 
C[C@@H]1C=C2OC(N)=C(C#N)[C@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@H]2C(=O)O1	ZINC000254103713	GC	Annotated	Reactive	 
CCO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](O)C[C@@H]1n1cc(C)c(O)nc1=O	ZINC000254130852	GC	Annotated	Anodyne	 
CCO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O)C[C@H]1n1cc(C)c(O)nc1=O	ZINC000254130854	GC	Annotated	Anodyne	 
CCO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](O)C[C@H]1n1cc(C)c(O)nc1=O	ZINC000254130857	GC	Annotated	Anodyne	 
O=c1nc(O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)c2nc3ccc4ccccc4c3nc12	ZINC000254144247	GC	Annotated	Bother	 
[N-]=[N+]=NCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(CN=[N+]=[N-])C(=O)[C@@H]21	ZINC000254201064	GC	Annotated	Clean	 
[N-]=[N+]=NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CN=[N+]=[N-])C(=O)[C@H]21	ZINC000254201065	GC	Annotated	Clean	 
[N-]=[N+]=NCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CN=[N+]=[N-])C(=O)[C@H]43)[C@H]2C1=O	ZINC000254201067	GC	Annotated	Clean	 
[N-]=[N+]=NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CN=[N+]=[N-])C(=O)[C@@H]21	ZINC000254201068	GC	Annotated	Clean	 
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c1N	ZINC000254209857	GC	Annotated	Mild	 
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c1N	ZINC000254209858	GC	Annotated	Mild	 
Cn1ccsc1=NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	ZINC000254700208	GC	Annotated	Anodyne	 
CN(C)S(=O)(=O)NCC(C)(C)NC[C@@H](O)COC(=O)c1ccccc1F	ZINC000025967222	GC	Annotated	Anodyne	
CN(C)S(=O)(=O)NCC(C)(C)NC[C@H](O)COC(=O)c1ccccc1F	ZINC000025967228	GC	Annotated	Anodyne	
CC(C)(CNC(=O)N1CCOCC1)NC[C@@H](O)COC(=O)c1ccccc1F	ZINC000025970017	GC	Annotated	Anodyne	
CC(C)(CNC(=O)N1CCOCC1)NC[C@H](O)COC(=O)c1ccccc1F	ZINC000025970025	GC	Annotated	Anodyne	
Cn1c2c(s/c1=N\C(=O)c1ccc(C(=N)N)cc1)C(=O)N(CCC(=O)O)C2	ZINC000025983684	GC	Annotated	Anodyne	
CC(=O)[C@]1(O)CC[C@@]2(O)[C@@]3(O)CC=C4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C	ZINC000255197022	GC	Annotated	Anodyne	 
CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000255197025	GC	Annotated	Anodyne	 
CC1(C)[C@@H]2C[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@H](O)[C@H]4[C@]34CO[C@H](O2)[C@H]14)[C@](C)(O)[C@H]5O	ZINC000255198744	GC	Annotated	Anodyne	 
CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)[C@@H]([C@H]3OC(=O)[C@@H](C)[C@H]13)[C@](C)(O)[C@H]1O[C@H]12	ZINC000255200477	GC	Annotated	Anodyne	 
CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	ZINC000255200857	GC	Annotated	Anodyne	 
CO[C@H]1[CH][C@@H]2C(=O)[C@@H]3N[CH][CH][C@H]4[C@H]3[C@H]([C@H]3OCO[C@@H]3[C@@H]4OC)[C@H]2[C@H](OC)[CH]1	ZINC000255218230	GC	Annotated	Anodyne	 
C=C1[C@H](O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12[C@@H](OC)O[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O	ZINC000255219483	GC	Annotated	Mild	 
C=C1[C@H](O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@]3(O)O[C@H]1OC)C(C)(C)CC[C@H]2O	ZINC000255219484	GC	Annotated	Mild	 
C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)[C@@H]([C@H]3OC(=O)[C@@H](C)[C@H]13)[C@](C)(O)[C@H]1O[C@H]12	ZINC000255219546	GC	Annotated	Anodyne	 
CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	ZINC000255223720	GC	Annotated	Anodyne	 
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000255236206	GC	Annotated	Mild	 
CCN1C[C@@]2(O)CC[C@@H](O)[C@]34[C@H]5C[C@@H]6[C@H](OC)[C@H]5[C@@](O)(C[C@H]6OC)[C@H](C[C@@H]23)[C@H]14	ZINC000255240078	GC	Annotated	Anodyne	 
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@@H](O)[C@@H]32)[C@@H]14	ZINC000255243970	GC	Annotated	Anodyne	 
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H]([C@@H](O)[C@@H]32)[C@@H]14)[C@H]5[C@@H]6O	ZINC000255243973	GC	Annotated	Anodyne	 
COC(=O)[C@]12[C@H]3C[C@H]4[C@H]5N(C)c6ccccc6[C@@]5(C[C@@H]1N4C[C@@H]3[C@H](C)O)[C@H]2O	ZINC000255251772	GC	Annotated	Anodyne	 
CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000255261306	GC	Annotated	Anodyne	 
CC(=O)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)[C@@H](O)[C@@H]1[C@@]2(O)CCC2=C[C@@H](O)CC[C@@]21C	ZINC000255261967	GC	Annotated	Anodyne	 
C=C1C[C@]23C[C@]4(O)[C@H]5[C@@]6(C)C[C@H](O)[C@@H](OC(C)=O)[C@@]57[C@H]([C@H]2C(=O)[C@H]1C[C@@H]37)N4C6	ZINC000255265118	GC	Annotated	Mild	 
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6CC[C@]5([C@H](O)[C@]6(O)CO)[C@@H](C[C@H]23)[C@@H]14	ZINC000255271511	GC	Annotated	Anodyne	 
C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5([C@@H](O)C[C@@H](O)[C@@]4(C)CN(CC)[C@H]15)[C@@H]3C[C@H]2O	ZINC000255272198	GC	Annotated	Mild	 
CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@@H]6O	ZINC000255272913	GC	Annotated	Anodyne	 
CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6O	ZINC000255272914	GC	Annotated	Anodyne	 
C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@@]3(O)CC=C4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000255276012	GC	Annotated	Anodyne	 
C[C@@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000255276014	GC	Annotated	Anodyne	 
CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@](O)(C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	ZINC000255279821	GC	Annotated	Anodyne	 
C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000255281210	GC	Annotated	Anodyne	 
CO[C@H]1[CH][C@@H]2[C@@H](C[C@@H]3NCC[C@@H]4[C@H](OC)[C@@H]5OCO[C@@H]5[C@H]2[C@H]34)[C@H](O)[C@@H]1OC	ZINC000255282945	GC	Annotated	Anodyne	 
CCN1C[C@H]2[C@@H](O)C[C@@H](OC)[C@]34[C@H]2C[C@H]([C@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@@H]2O	ZINC000255284073	GC	Annotated	Anodyne	 
CC1=C[C@@]23O[C@@H](C[C@@H]4[C@@H](C)C(=O)O[C@H]4[C@]1(O)O2)[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@H]3[C@H]12	ZINC000255284561	GC	Annotated	Clean	 
CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@H](C)O)C(=O)O3)[C@]12C	ZINC000255288118	GC	Annotated	Anodyne	 
CO[C@@H]1[C@H]2OC(=O)[C@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@@H](C)O)C(=O)O3)[C@]12C	ZINC000255288119	GC	Annotated	Anodyne	 
C[C@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@]24O	ZINC000257387024	GC	Annotated	Mild	
C[C@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@@]24O	ZINC000257387025	GC	Annotated	Mild	
C[C@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@@]24O	ZINC000257387026	GC	Annotated	Mild	
C[C@H](CO)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@]24O	ZINC000257387027	GC	Annotated	Mild	
C[C@H](Cl)[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000257396467	GC	Annotated	Reactive	
C[C@H](Cl)[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	ZINC000257396468	GC	Annotated	Reactive	
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)C[C@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000257403367	GC	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	ZINC000257403368	GC	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@]31CO1	ZINC000257403369	GC	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)C[C@H]1OC(=O)CC(C)C)[C@]31CO1	ZINC000257403370	GC	Annotated	Anodyne	in-man biogenic
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	ZINC000257418692	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	ZINC000257418693	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000257418694	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000257418695	GC	Annotated	Mild	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@@]23CCN4C)[C@H]1O	ZINC000257419562	GC	Annotated	Reactive	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@]23CCN4C)[C@H]1O	ZINC000257419563	GC	Annotated	Reactive	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@@]21CCN3C	ZINC000257419564	GC	Annotated	Reactive	
C[C@](O)(C[C@@H]1C[C@](O)(CO)C(=O)O1)[C@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000257427524	GC	Annotated	Anodyne	
CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@@H](O)[C@H](C)CC[C@@]42O	ZINC000257445106	GC	Annotated	Anodyne	
CC(C)[C@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@@]31C)[C@H](O)[C@H](C)CC[C@@]42O	ZINC000257445107	GC	Annotated	Anodyne	
CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@@]42O	ZINC000257445108	GC	Annotated	Anodyne	
CC(C)[C@]1(O)CC(=O)[C@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@@]31C)[C@@H](O)[C@H](C)CC[C@@]42O	ZINC000257445109	GC	Annotated	Anodyne	
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	ZINC000257457884	GC	Annotated	Anodyne	
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000257457885	GC	Annotated	Anodyne	
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@@H]1O)O[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	ZINC000257457886	GC	Annotated	Anodyne	
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@@H]1O)O[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000257457887	GC	Annotated	Anodyne	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	ZINC000257473871	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000257473872	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	ZINC000257473873	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000257473874	GC	Annotated	Mild	
CCOC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000257499260	GC	Annotated	Anodyne	
CCOC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000257499261	GC	Annotated	Anodyne	
CCOC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]2O)cc1	ZINC000257499262	GC	Annotated	Anodyne	
CCOC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)cc1	ZINC000257499263	GC	Annotated	Anodyne	
CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(O[C@H]1C[C@H]1C4=C(C(=O)OC4)[C@@H](O)C[C@]13C)[C@@H]2O	ZINC000257516601	GC	Annotated	Anodyne	 
CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@]13[C@H]2O	ZINC000257516602	GC	Annotated	Anodyne	 
CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(O[C@H]1C[C@H]1C4=C(C(=O)OC4)[C@@H](O)C[C@]13C)[C@H]2O	ZINC000257516603	GC	Annotated	Anodyne	 
CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@]13[C@@H]2O	ZINC000257516604	GC	Annotated	Anodyne	 
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]12COC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000257529993	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]12COC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	ZINC000257529994	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]12COC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	ZINC000257529995	GC	Annotated	Mild	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]12COC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@H]2[C@H]3C(=O)O	ZINC000257529996	GC	Annotated	Mild	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13NCC[C@]12CC(=O)C(OC)=C3OC	ZINC000257538414	GC	Annotated	Reactive	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34NCC[C@]32CC(=O)C(OC)=C4OC)[C@H]1O	ZINC000257538415	GC	Annotated	Reactive	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@]1(C)[C@]21CO1	ZINC000257557511	GC	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@]1(C)[C@@]21CO1	ZINC000257557512	GC	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@]2(CO)[C@H](C=C1C)O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000257557513	GC	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@]2(CO)[C@H](C=C1C)O[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000257557514	GC	Annotated	Anodyne	
CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)cc1	ZINC000257567675	GC	Annotated	Anodyne	
CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000257567678	GC	Annotated	Anodyne	
CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]2O)cc1	ZINC000257567680	GC	Annotated	Anodyne	
CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)cc1	ZINC000257567682	GC	Annotated	Anodyne	
COc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@@H](OC)[C@H](O)C3	ZINC000257608255	GC	Annotated	Anodyne	
COc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@@H](OC)[C@@H](O)C3	ZINC000257608256	GC	Annotated	Anodyne	
COc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@H](OC)[C@H](O)C3	ZINC000257608257	GC	Annotated	Anodyne	
COc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@H](OC)[C@@H](O)C3	ZINC000257608258	GC	Annotated	Anodyne	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C[C@@H]3[C@@H](C)[C@@]4(O)C(=O)OC[C@@]13[C@H]42	ZINC000257618603	GC	Annotated	Mild	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C[C@@H]3[C@H](C)[C@@]4(O)C(=O)OC[C@@]13[C@H]42	ZINC000257618604	GC	Annotated	Mild	
N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O[C@H]1[C@@H]2C[C@@H]3CO[C@@H]1[C@@H]3C2)c1ccccc1	ZINC000026003063	GC	Annotated	Anodyne	
CCCCN(CC#N)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	ZINC000026018513	GC	Annotated	Mild	
C=CCN(CC=C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	ZINC000026022756	GC	Annotated	Mild	
OCC(CO)OCn1cc(I)c2c(NO)ncnc21	ZINC000026143788	GC	Annotated	Anodyne	
CCCCCC[S@@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	ZINC000026157528	GC	Annotated	Anodyne	
CCCCCC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	ZINC000026157536	GC	Annotated	Anodyne	
COC(=O)C[C@H](CN(C)C)NC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1	ZINC000026172757	GC	Annotated	Anodyne	
COC(=O)C[C@H](CN(C)C)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1	ZINC000026179949	GC	Annotated	Anodyne	
C[C@H](NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)N1CCC(CC(=O)O)CC1	ZINC000026182905	GC	Annotated	Mild	
CO[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1N	ZINC000026185782	GC	Annotated	Anodyne	
CNC1=NS(=O)(=O)N=C1NCCSCc1ccc(CN(C)C)s1	ZINC000026185909	GC	Annotated	Anodyne	
C[C@H](C(=O)O)N1C(=O)[C@@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O	ZINC000026189302	GC	Annotated	Anodyne	
C[C@@H](C(=O)O)N1C(=O)[C@@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O	ZINC000026189305	GC	Annotated	Anodyne	
C[C@H](C(=O)O)N1C(=O)[C@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O	ZINC000026189309	GC	Annotated	Anodyne	
C[C@@H](C(=O)O)N1C(=O)[C@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O	ZINC000026189311	GC	Annotated	Anodyne	
CN(CC(=O)N1CCC(CC(=O)O)CC1)C(=O)c1ccc(CN=C(N)N)cc1	ZINC000026255237	GC	Annotated	Mild	
CN(NS(C)(=O)=O)S(=O)(=O)c1ccc(I)cc1	ZINC000026273912	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc(O)c(O)c3)S[C@H]12	ZINC000026282394	GC	Annotated	Clean	
CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@@H](CN2CC[C@H](O)C2)C1	ZINC000026285129	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(CN)cc4)cc3)C[C@H]12	ZINC000026287130	GC	Annotated	Anodyne	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026288815	GC	Annotated	Reactive	 
CS[C@H]1O[C@@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026288819	GC	Annotated	Reactive	 
CS[C@@H]1O[C@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026288823	GC	Annotated	Reactive	 
CS[C@H]1O[C@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026288828	GC	Annotated	Reactive	 
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](CN2CC[C@@H](O)C2)C1	ZINC000026288839	GC	Annotated	Bother	
CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@H](CN2CC[C@@H](O)C2)C1	ZINC000026290764	GC	Annotated	Anodyne	
CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@@H](CN2CC[C@@H](O)C2)C1	ZINC000026290770	GC	Annotated	Anodyne	
CC(=O)Nc1ccn([C@@H]2CS[C@@H](COC(=O)P(=O)(O)O)O2)c(=O)n1	ZINC000026292271	GC	Annotated	Anodyne	
CC(=O)Nc1ccn([C@H]2CS[C@@H](COC(=O)P(=O)(O)O)O2)c(=O)n1	ZINC000026292277	GC	Annotated	Anodyne	
CC(=O)Nc1ccn([C@@H]2CS[C@H](COC(=O)P(=O)(O)O)O2)c(=O)n1	ZINC000026292282	GC	Annotated	Anodyne	
CC(=O)Nc1ccn([C@H]2CS[C@H](COC(=O)P(=O)(O)O)O2)c(=O)n1	ZINC000026292287	GC	Annotated	Anodyne	
CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@H](CN2CC[C@H](O)C2)C1	ZINC000026292500	GC	Annotated	Anodyne	
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](CN2CC[C@@H](O)C2)C1	ZINC000026295386	GC	Annotated	Bother	
Cn1nnnc1SC[C@]1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O	ZINC000026375622	GC	Annotated	Reactive	
C[C@@]1(CSc2ncn[nH]2)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O	ZINC000026375624	GC	Annotated	Reactive	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026375751	GC	Annotated	Reactive	 
CS[C@H]1O[C@@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026375753	GC	Annotated	Reactive	 
CS[C@@H]1O[C@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026375754	GC	Annotated	Reactive	 
CS[C@H]1O[C@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026375756	GC	Annotated	Reactive	 
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](CN2CC[C@H](O)C2)C1	ZINC000026379046	GC	Annotated	Bother	
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1	ZINC000026379049	GC	Annotated	Bother	
CC1=CN([C@H]2C[C@H](O)[C@@H](COC(=O)C[C@@]3(C)C[C@@](C)(O)CO3)O2)C(=O)NC1	ZINC000026487136	GC	Annotated	Anodyne	 
CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)N)cc3)C(=O)O2)CC1	ZINC000026489896	GC	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)OCn3ncc4c(=O)[nH]cnc43)cc2)CC1	ZINC000026496370	GC	Annotated	Anodyne	
CC1(C)O[C@@H]2O[C@H](COc3nc(N)nc4nc[nH]c34)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000261123752	GC	Annotated	Anodyne	 
NC(=O)/C=C/C(C[SH](=O)=O)=C(/Nc1c(C=O)cc2ccccn12)C(=O)O	ZINC000261527208	GC	Annotated	Anodyne	in-vivo
COC1=C/C(=c2/[nH]c3n(c2=Nc2ccc4c(c2)OCCO4)C=CNC=3)C=CC1=O	ZINC000263591675	GC	Annotated	Mild	
COc1ccc(-n2nc([N+](=O)[O-])c(=NCCCN3CCCC3=O)n2O)cc1	ZINC000263592009	GC	Annotated	Bother	
C[C@@H](O)[C@H](N)C1=N/C(=C\C2C=C(Cl)C(=O)C(Cl)=C2)C(=O)N1CC(=O)O	ZINC000263620989	GC	Annotated	Mild	
Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@@H](N)C(=O)O)c1O	ZINC000263621296	GC	Annotated	Anodyne	in-vitro
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13CC(OC)=C(OC)C(=O)[C@@]21CCN3C	ZINC000263635879	GC	Annotated	Reactive	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34CC(OC)=C(OC)C(=O)[C@]23CCN4C)[C@H]1O	ZINC000263635880	GC	Annotated	Reactive	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34CC(OC)=C(OC)C(=O)[C@@]23CCN4C)[C@H]1O	ZINC000263635881	GC	Annotated	Reactive	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13CC(OC)=C(OC)C(=O)[C@]21CCN3C	ZINC000263635882	GC	Annotated	Reactive	
CN1CCN(Cc2cccc(C(=O)OCn3ncc4c(=O)[nH]cnc43)c2)CC1	ZINC000026572532	GC	Annotated	Anodyne	 
O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)nc1	ZINC000026577783	GC	Annotated	Anodyne	
Cc1csc(NC2=NC(=O)[C@H](N(C)C(=O)C[C@@H](N)CCCCN)CN2)n1	ZINC000026578523	GC	Annotated	Anodyne	
Cc1csc(NC2=NC(=O)[C@@H](N(C)C(=O)C[C@@H](N)CCCCN)CN2)n1	ZINC000026578524	GC	Annotated	Anodyne	
O=C(CI)NC[C@@H](NC(=O)OC(F)(F)F)C(=O)O	ZINC000026655912	GC	Annotated	Reactive	
O=C(CI)NC[C@H](NC(=O)OC(F)(F)F)C(=O)O	ZINC000026655917	GC	Annotated	Reactive	
COc1ccccc1OCCNCC(=O)N1CCCOc2c1cnn(C)c2=O	ZINC000026720332	GC	Annotated	Anodyne	
Cn1ncc2c(c1=O)OCCCN2C(=O)CNC[C@@H]1COc2ccccc2O1	ZINC000026729102	GC	Annotated	Anodyne	
Cn1ncc2c(c1=O)OCCCN2C(=O)CNC[C@H]1COc2ccccc2O1	ZINC000026729107	GC	Annotated	Anodyne	
C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](OC)[C@@H]2O)cc1O	ZINC000026749331	GC	Annotated	Mild	
CC(=O)NC[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1	ZINC000026827837	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1	ZINC000026827843	GC	Annotated	Anodyne	
CC(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1	ZINC000026827848	GC	Annotated	Anodyne	
CC(=O)NC[C@@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1	ZINC000026827853	GC	Annotated	Anodyne	
CO[C@@H]1[C@H](OC(=O)NCCCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1	ZINC000026828246	GC	Annotated	Reactive	
CO[C@@H]1[C@H](OC(=O)NCCCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1	ZINC000026828247	GC	Annotated	Reactive	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CO[C@@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831376	GC	Annotated	Bother	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CO[C@@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831380	GC	Annotated	Bother	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CO[C@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831383	GC	Annotated	Bother	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CO[C@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831387	GC	Annotated	Bother	
CN(CC(=O)O)NC(=O)C[C@H](N)c1csc(CNC(=O)OC(C)(C)C)n1	ZINC000026831659	GC	Annotated	Reactive	
CNC(=O)[C@@H]1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1	ZINC000026831917	GC	Annotated	Anodyne	
CNC(=O)[C@H]1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1	ZINC000026831920	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CO[C@@H](C/N=C/N(C)C)C3)[C@H](C)[C@H]12	ZINC000026834374	GC	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CO[C@@H](C/N=C/N(C)C)C3)[C@H](C)[C@H]12	ZINC000026834376	GC	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CO[C@H](C/N=C/N(C)C)C3)[C@H](C)[C@H]12	ZINC000026834378	GC	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CO[C@H](C/N=C/N(C)C)C3)[C@H](C)[C@H]12	ZINC000026834380	GC	Annotated	Mild	
CC(=O)NC[C@@H]1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1	ZINC000026834381	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](CNC(C)=O)C3)c(F)c2)C(=O)O1	ZINC000026834385	GC	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@@H](O)CN3CCCC3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026979019	GC	Annotated	Anodyne	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@@H](O)CN1CCCC1	ZINC000026979027	GC	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@H](O)CN3CCCC3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026979036	GC	Annotated	Anodyne	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@H](O)CN1CCCC1	ZINC000026979044	GC	Annotated	Anodyne	
C=CCn1c(=S)n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21	ZINC000027107258	GC	Annotated	Mild	
CCCn1c(=O)n([C@@H]2CC[C@@H](COC(C)=O)O2)c2nc(NC(C)=O)[nH]c(=O)c21	ZINC000027108435	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@H]2CC[C@@H](COC(C)=O)O2)c2nc(NC(C)=O)[nH]c(=O)c21	ZINC000027108438	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@@H]2CC[C@H](COC(C)=O)O2)c2nc(NC(C)=O)[nH]c(=O)c21	ZINC000027108441	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@H]2CC[C@H](COC(C)=O)O2)c2nc(NC(C)=O)[nH]c(=O)c21	ZINC000027108444	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@@H]2CC[C@@H](CO)O2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21	ZINC000027108996	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@H]2CC[C@@H](CO)O2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21	ZINC000027108998	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@@H]2CC[C@H](CO)O2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21	ZINC000027109001	GC	Annotated	Anodyne	
CCCn1c(=O)n([C@H]2CC[C@H](CO)O2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21	ZINC000027109004	GC	Annotated	Anodyne	
COc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c(=O)c1=O)C2	ZINC000027209670	GC	Annotated	Anodyne	
COCCNC(=O)N/N=C/c1ccc2c(c1)[n+](=O)c1cc(C#N)c(N)cc1n2O	ZINC000027215269	GC	Annotated	Anodyne	 
COC(=O)/C=C1/C[C@H]2[C@@H](S(=O)(=O)O)Nc3cc(O)c(OC)cc3C(=O)N2C1	ZINC000027310089	GC	Annotated	Anodyne	
CCOC(=O)c1nc2c(O)nc3cc(Cl)c(-n4ccc[n+]4C=O)cc3n2n1	ZINC000027326405	GC	Annotated	Clean	
CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(C(N)=O)s3)c(F)c2)C(=O)O1	ZINC000027409289	GC	Annotated	Anodyne	
CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1	ZINC000027411766	GC	Annotated	Reactive	
O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CC1	ZINC000027412707	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC(N)=O)s3)c(F)c2)C(=O)O1	ZINC000027420337	GC	Annotated	Anodyne	
CCCCC[C@@H](C[C@@H](O)NO)[C@@H](O)N[C@@H](C(C)C)[C@@H](O)N1CCC[C@@H]1CO	ZINC000027428467	GC	Annotated	Anodyne	
CCCCC[C@H](C[C@@H](O)NO)[C@@H](O)N[C@@H](C(C)C)[C@@H](O)N1CCC[C@@H]1CO	ZINC000027428472	GC	Annotated	Anodyne	
CCCCC[C@@H](C[C@H](O)NO)[C@@H](O)N[C@@H](C(C)C)[C@@H](O)N1CCC[C@@H]1CO	ZINC000027428476	GC	Annotated	Anodyne	
CCCCC[C@H](C[C@H](O)NO)[C@@H](O)N[C@@H](C(C)C)[C@@H](O)N1CCC[C@@H]1CO	ZINC000027428481	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(S(C)(=O)=O)CC3)C(=O)O1	ZINC000027428579	GC	Annotated	Anodyne	
CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000027429709	GC	Annotated	Clean	
CO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000027429712	GC	Annotated	Clean	
CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000027429717	GC	Annotated	Clean	
COc1ccc(-c2cn3c(O)c4ncn(COC(CO)CO)c4nc3n2)cc1	ZINC000027430454	GC	Annotated	Anodyne	
CO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Br	ZINC000027436240	GC	Annotated	Clean	
CC1=NC(=NNc2ccc(C(=O)O)cc2)C(COP(=O)(O)O)=C(C=O)C1=O	ZINC000271773422	GC	Annotated	Reactive	 
C/C(=C\c1ncc(CO)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000027522838	GC	Annotated	Anodyne	
N#Cc1cc2c(nc1N1CCOCC1)sc1c(N3CCNCC3)nnnc12	ZINC000027524585	GC	Annotated	Mild	
NS(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCC[C@@H]1CCCCC1=O	ZINC000027525693	GC	Annotated	Anodyne	
NS(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCC[C@H]1CCCCC1=O	ZINC000027525695	GC	Annotated	Anodyne	
CN(C)CCNC(=O)C1=CC=C(NCCN(C)C)[C@@H]2C(=O)c3ccccc3N[C@H]12	ZINC000027548675	GC	Annotated	Anodyne	
CN(C)CCNC(=O)C1=CC=C(NCCN(C)C)[C@H]2C(=O)c3ccccc3N[C@@H]12	ZINC000027548682	GC	Annotated	Anodyne	
O=C(O)CCNC(=O)c1cc2n(n1)CCN(CCCC1CCNCC1)C2=O	ZINC000027549052	GC	Annotated	Anodyne	
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027627684	GC	Annotated	Anodyne	
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000027627689	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027627699	GC	Annotated	Mild	in-man
CNCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1ccncc1-2	ZINC000027635375	GC	Annotated	Clean	
CC(=O)O[C@H]1C[C@@]2(CO)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027637504	GC	Annotated	Anodyne	
CC1=C(NCCCN2CCN(CCCN)CC2)C(=O)c2c(O)cccc2C1=O	ZINC000027638454	GC	Annotated	Mild	
N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)nn3-c2nccs2)C1	ZINC000027641849	GC	Annotated	Anodyne	
N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)nn3-c2nccs2)C1	ZINC000027641855	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027647500	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027647505	GC	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	ZINC000027652315	GC	Annotated	Reactive	
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027653325	GC	Annotated	Anodyne	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027656055	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027656921	GC	Annotated	Anodyne	
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027656923	GC	Annotated	Anodyne	
CC(=O)O[C@H]1CCn2c1nc1c2C(=O)c2c(nc3n2CC[C@@H]3OC(C)=O)C1=O	ZINC000027707768	GC	Annotated	Clean	
CC(=O)O[C@@H]1CCn2c1nc1c2C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=O	ZINC000027707773	GC	Annotated	Clean	
C[C@H]1C(CN2Cc3ccccc3S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	ZINC000027733589	GC	Annotated	Anodyne	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@H](C)[C@H](O)C(=O)[C@@H]2[C@]31CO	ZINC000027751463	GC	Annotated	Mild	
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@@H]4CC(=O)O[C@H](C[C@H]12)[C@@]43CO	ZINC000027751473	GC	Annotated	Mild	
CCOC(=O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1	ZINC000027758479	GC	Annotated	Bother	
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)CNC(=O)OC(C)(C)C	ZINC000027857046	GC	Annotated	Mild	
O=[N+]([O-])c1cccc([C@@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	ZINC000027999130	GC	Annotated	Bother	
O=[N+]([O-])c1cccc([C@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	ZINC000027999132	GC	Annotated	Bother	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)CCN3CCCCC3)C[C@H]12	ZINC000027999797	GC	Annotated	Anodyne	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@@H]12	ZINC000028000303	GC	Annotated	Anodyne	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]12	ZINC000028000309	GC	Annotated	Anodyne	
O=C(c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000028001178	GC	Annotated	Bother	 
CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)CCN3CCCCC3)C[C@H]12	ZINC000028003999	GC	Annotated	Anodyne	
O=C(c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000028005323	GC	Annotated	Bother	 
COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3cccs3)[nH]c2=O)c(OC)c1	ZINC000028006323	GC	Annotated	Anodyne	
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@@H]12	ZINC000028007259	GC	Annotated	Anodyne	
O=C(c1ccc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000028012261	GC	Annotated	Bother	 
COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3ccccn3)[nH]c2=O)c(OC)c1	ZINC000028013616	GC	Annotated	Anodyne	 
O=c1[nH]/c(=C\c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C\c1ccc([N+](=O)[O-])cc1	ZINC000028018910	GC	Annotated	Bother	
O=c1[nH]/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)[nH]/c1=C\c1ccc([N+](=O)[O-])cc1	ZINC000028019148	GC	Annotated	Bother	 
COC(=O)c1ncn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)n1	ZINC000028020234	GC	Annotated	Anodyne	
COc1cc(/C=c2\[nH]c(=O)/c(=C/c3cccs3)[nH]c2=O)cc(OC)c1OC	ZINC000028022525	GC	Annotated	Anodyne	
COC(=O)c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1	ZINC000028091301	GC	Annotated	Anodyne	
CO/N=C/c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1	ZINC000028094228	GC	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(=O)CO)n3)c(F)c2)C(=O)O1	ZINC000028098579	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H]4CCN(C)O4)C3)[C@H](C)[C@H]12	ZINC000028099235	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H]4CCN(C)O4)C3)[C@H](C)[C@H]12	ZINC000028099241	GC	Annotated	Anodyne	
CNC(=O)c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1	ZINC000028102842	GC	Annotated	Anodyne	
NC(N)=Nc1nc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cs1	ZINC000028104059	GC	Annotated	Mild	
C=CCONC(=O)c1nn(S(=O)(=O)NCCCC)c2c1CCc1n[nH]cc1-2	ZINC000028126910	GC	Annotated	Mild	
O=C(O)CCC(=O)N[C@@H]1c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21	ZINC000028226069	GC	Annotated	Anodyne	
O=C(O)CCC(=O)N[C@H]1c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21	ZINC000028226073	GC	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(=O)(=O)N(C)CCCO)cc3C[C@@H]12	ZINC000028237372	GC	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3C[C@@H]12	ZINC000028237567	GC	Annotated	Anodyne	
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1ccc(O)cc1	ZINC000028255432	GC	Annotated	Anodyne	
Nc1ccc([C@@H](N)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(F)(F)F)CC[C@H]23)cc1	ZINC000028256994	GC	Annotated	Anodyne	
Nc1nn2c(O)cc(CNNc3ccc(S(=O)(=O)O)cc3)nc2c1[N+](=O)[O-]	ZINC000028352223	GC	Annotated	Bother	
O=C(CCS(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO	ZINC000028527790	GC	Annotated	Bother	
O=C(CNS(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO	ZINC000028528013	GC	Annotated	Bother	
NC1=NON[C@@H]1N1N=N[C@H](c2n[nH]c(-c3ccncc3)n2)[C@@H]1CN1CCCCC1	ZINC000028529682	GC	Annotated	Anodyne	
NC1=NON[C@H]1N1N=N[C@@H](c2n[nH]c(-c3ccncc3)n2)[C@@H]1CN1CCCCC1	ZINC000028529684	GC	Annotated	Anodyne	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000028537431	GC	Annotated	Mild	
CC(=O)O[C@@H]1C2=C(C=C3C(=O)c4c(O)cccc4C(O)=C32)C(=O)[C@](C)(O)[C@@H]1O	ZINC000028540817	GC	Annotated	Mild	 
CCOC(=O)[C@@H](C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1	ZINC000028570487	GC	Annotated	Bother	
CCOC(=O)[C@H](C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1	ZINC000028570488	GC	Annotated	Bother	
O=C1C2=C(C(=O)c3ccccc31)[C@@]1(CS2)NC(=O)[C@H](Cn2ccnc2)NC1=O	ZINC000028604345	GC	Annotated	Mild	
O=C1C2=C(C(=O)c3ccccc31)[C@]1(CS2)NC(=O)[C@H](Cn2ccnc2)NC1=O	ZINC000028635303	GC	Annotated	Mild	
O=C1[C@H](O)[C@@H](COP2OCCC(F)(F)O2)O[C@H]1N1C=C(F)C(O)=NC1	ZINC000028636241	GC	Annotated	Anodyne	
CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCNC(=N)N)nc2n1	ZINC000028639778	GC	Annotated	Anodyne	
CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCCNC(=N)N)nc2n1	ZINC000028640336	GC	Annotated	Anodyne	
C=CCNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(F)cc21	ZINC000028651480	GC	Annotated	Mild	
NCCNCCNc1ccc2c3c(nn2CCO)-c2c(O)ccc(O)c2C(=O)c13	ZINC000028757699	GC	Annotated	Clean	
NCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13	ZINC000028757730	GC	Annotated	Clean	
O=C1c2ccccc2-c2nn(CCNCO)c3ccc(NCCNCCO)c1c23	ZINC000028758577	GC	Annotated	Clean	
NCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2	ZINC000028758879	GC	Annotated	Clean	
O=C1c2c(O)ccc(O)c2-c2nn(CCO)c3ccc(NCCNCCO)c1c23	ZINC000028759002	GC	Annotated	Clean	
O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(CP(=O)(O)O)cn12	ZINC000028760540	GC	Annotated	Anodyne	
CC(=O)O[C@H]1CO[C@@H](Nc2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000028761462	GC	Annotated	Anodyne	
CC(=O)O[C@H]1CO[C@@H](Nc2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000028761464	GC	Annotated	Anodyne	
CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC#N	ZINC000028816932	GC	Annotated	Mild	
COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O	ZINC000028816937	GC	Annotated	Anodyne	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34NCC[C@@]32CC(=O)C(OC)=C4OC)[C@@H]1O	ZINC000028824874	GC	Annotated	Reactive	in-vitro
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34C(OC)=C(OC)C(=O)C[C@]32CCN4C)[C@H]1O	ZINC000028824875	GC	Annotated	Reactive	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34NCC[C@@]32CC(=O)C(OC)=C4OC)[C@H]1O	ZINC000028824876	GC	Annotated	Reactive	
C[C@@H]1CN(C(=O)c2ccn(C)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12	ZINC000028826910	GC	Annotated	Anodyne	
C[C@@H]1CN(C(=O)c2cnccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12	ZINC000028826925	GC	Annotated	Anodyne	
CC(C)(C)C(=O)OCO[P@@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1	ZINC000028869708	GC	Annotated	Anodyne	
CC(C)(C)C(=O)OCO[P@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1	ZINC000028869712	GC	Annotated	Anodyne	
N[C@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C(F)(F)F)C1	ZINC000028884494	GC	Annotated	Anodyne	
CC(=O)Nn1c(=O)c2cc(F)c(N3CC[C@@H](N)C3)c(Cl)c2n(C2CC2)c1=O	ZINC000028884703	GC	Annotated	Anodyne	
CC(=O)Nn1c(=O)c2cc(F)c(N3CC[C@H](N)C3)c(Cl)c2n(C2CC2)c1=O	ZINC000028884706	GC	Annotated	Anodyne	
C[C@H](NC(=O)Cc1cccnc1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21	ZINC000028899635	GC	Annotated	Anodyne	
C[C@H](NC(=O)Cc1cccnc1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21	ZINC000028899640	GC	Annotated	Anodyne	
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(CCO[N+](=O)[O-])CC[N+](=O)[O-]	ZINC000028948280	GC	Annotated	Bother	
CCn1c(=O)c2c(C)[nH]nc2c2cc3c(cc21)CN(S(=O)(=O)CCN)CC3	ZINC000028957021	GC	Annotated	Anodyne	
C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)[C@H]2O[C@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000028968394	GC	Annotated	Anodyne	
COc1cc2c(c(OC)c1OC)C(=O)O[C@]21[C@H](O)[C@@H](O)C=C2CCN(C)[C@H]21	ZINC000028975144	GC	Annotated	Anodyne	
O=C(NC[C@@H](c1ccc2c(c1)OCO2)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1	ZINC000029042156	GC	Annotated	Anodyne	
Cc1nsc(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)N4CCCC4)N[C@H]3C)CC2)n1	ZINC000029130371	GC	Annotated	Anodyne	
Cc1nsc(N2CCCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1	ZINC000029130895	GC	Annotated	Anodyne	
O=c1ccc2c(Br)cc(O)c(S(=O)(=O)N3CCNCC3)c2o1	ZINC000029131972	GC	Annotated	Anodyne	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@](C)(O)[C@@H](C)O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000029134112	GC	Annotated	Mild	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@](C)(O)[C@H](C)O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000029134113	GC	Annotated	Mild	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000029134115	GC	Annotated	Mild	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@@](C)(O)[C@H](C)O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000029134116	GC	Annotated	Mild	
CC(=O)NCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1	ZINC000029306988	GC	Annotated	Mild	
NCCCC[C@@H]1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O	ZINC000029333372	GC	Annotated	Reactive	
NCCCC[C@H]1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O	ZINC000029333377	GC	Annotated	Reactive	
CCCCc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1	ZINC000029335456	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCN(C)CC3)[C@H](C)[C@H]12	ZINC000029345466	GC	Annotated	Anodyne	
COc1cc(O)c2c(c1)C(=O)c1cc(CN(CCO)CCO)cc(O)c1C2=O	ZINC000029346106	GC	Annotated	Clean	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC(O)CC3)[C@H](C)[C@H]12	ZINC000029390410	GC	Annotated	Anodyne	
CC(=O)OC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)[C@H](OC(C)=O)C1	ZINC000029392052	GC	Annotated	Anodyne	
CC(=O)OC[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)[C@H](OC(C)=O)C1	ZINC000029392054	GC	Annotated	Anodyne	
CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)C1	ZINC000029392057	GC	Annotated	Anodyne	
O=S(=O)(O)OC[C@H]1OCC[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)O	ZINC000029412876	GC	Annotated	Anodyne	
CN1Cc2cc(C(=O)NCCc3cccc(N)n3)ccc2N[C@@H](CC(=O)O)C1=O	ZINC000029476030	GC	Annotated	Anodyne	
CN1Cc2cc(C(=O)NCCNc3ncc[nH]3)ccc2N[C@@H](CC(=O)O)C1=O	ZINC000029481253	GC	Annotated	Anodyne	
NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCOCC3)sc2s1	ZINC000029482475	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCN(C(=O)CO)C3)c(F)c2)C(=O)O1	ZINC000029544270	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCN(C(=O)CO)C3)c(F)c2)C(=O)O1	ZINC000029544273	GC	Annotated	Anodyne	
CNC(=O)OCc1c2c(n(C)c1COC(C)=O)C(=O)C(C)=C(N1CC1)C2=O	ZINC000029547163	GC	Annotated	Mild	
CNC(=O)OCc1c2c(n(C)c1COC(=O)NC)C(=O)C(C)=C(N1CC1)C2=O	ZINC000029548033	GC	Annotated	Mild	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccoc2)[C@H](O)[C@@H]1O	ZINC000029552534	GC	Annotated	Anodyne	 
CC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000029560106	GC	Annotated	Mild	
CC[C@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000029560108	GC	Annotated	Mild	
O=C(O)C[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2	ZINC000029565178	GC	Annotated	Anodyne	
CCC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000029569423	GC	Annotated	Mild	
CCC[C@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000029569425	GC	Annotated	Mild	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	ZINC000299804742	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	ZINC000299804743	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000299804744	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	ZINC000299804745	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	ZINC000299808123	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	ZINC000299808124	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000299808125	GC	Annotated	Reactive	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	ZINC000299808126	GC	Annotated	Reactive	
CC[C@]1(Br)C(=O)NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	ZINC000299815684	GC	Annotated	Clean	
CC[C@]1(Br)C(=O)NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	ZINC000299815685	GC	Annotated	Clean	
COC(=N)[C@]12C(N)=NC(OC)(OC)[C@@]1(C#N)[C@@]21C(=O)N(c2ccccc2)N=C1C	ZINC000299816412	GC	Annotated	Mild	
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@@H](O)Cn1cnc([N+](=O)[O-])c1	ZINC000299820878	GC	Annotated	Bother	
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@H](O)Cn1cnc([N+](=O)[O-])c1	ZINC000299820886	GC	Annotated	Bother	
CCC[C@H]1O[C@H]([C@H](O)C(N)=O)C[C@]23O[C@]12C(=O)c1c(O)cc(OC)cc1C3=O	ZINC000299824718	GC	Annotated	Clean	
CCC[C@H]1O[C@H]([C@@H](O)C(N)=O)C[C@]23O[C@]12C(=O)c1c(O)cc(OC)cc1C3=O	ZINC000299824723	GC	Annotated	Clean	
CCNC(=S)NNC(=O)Cc1nc(O)c2c(C)c(C(=O)OCC)sc2n1	ZINC000299824889	GC	Annotated	Reactive	
C[C@@H]1C[C@@]1(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12	ZINC000299826168	GC	Annotated	Anodyne	
O=S(=O)(CCCN(CCO)CCO)NCCNc1cccc2ccccc12	ZINC000299829440	GC	Annotated	Anodyne	
CCC[C@H]1O[C@H](CC(N)=O)C[C@]2(O)C(=O)c3cc(OC)cc(O)c3C(=O)[C@@]12O	ZINC000299830805	GC	Annotated	Clean	
COc1ccc(/C=N/NC(=O)Cn2nc(Cc3cccs3)n(N)c2=O)cc1	ZINC000299831549	GC	Annotated	Reactive	
CC1=C([C@H](C)CO)C[C@]2(O)[C@@]1(O)[C@@H]1OC(=O)C[C@@]2(C)[C@@]2(O)CC[C@@H](C)[C@@]12O	ZINC000299835963	GC	Annotated	Anodyne	
O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O	ZINC000299838032	GC	Annotated	Anodyne	
O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1	ZINC000299838033	GC	Annotated	Anodyne	
O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	ZINC000299838034	GC	Annotated	Anodyne	
O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	ZINC000299838035	GC	Annotated	Anodyne	
O=C(c1cc[nH]n1)N1CC[C@H]2CN(Cc3ccncc3)S(=O)(=O)[C@@H]2CC1	ZINC000299842535	GC	Annotated	Anodyne	
Cc1cccc(CN2CCS(=O)(=O)[C@H]3CCN(S(C)(=O)=O)CC[C@H]32)n1	ZINC000299843682	GC	Annotated	Anodyne	 
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	ZINC000299844996	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	ZINC000299844998	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	ZINC000299845001	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	ZINC000299845391	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	ZINC000299845392	GC	Annotated	Anodyne	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	ZINC000299845393	GC	Annotated	Anodyne	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	ZINC000299845838	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	ZINC000299845839	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	ZINC000299845840	GC	Annotated	Anodyne	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@H]1/N=C/NNC(=O)c1ccccc1	ZINC000299848271	GC	Annotated	Reactive	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(OS(=O)(=O)O)(C3)C1)C2	ZINC000299851212	GC	Annotated	Mild	 
CCS(=O)(=O)N1CC[C@H](OC)c2ccccc2N(CC(=O)NC)C(=O)C1	ZINC000299852142	GC	Annotated	Anodyne	
CCS(=O)(=O)N1CC[C@@H](OC)c2ccccc2N(CC(=O)NC)C(=O)C1	ZINC000299852143	GC	Annotated	Anodyne	
CCOC(=O)CN1C(=O)CN(S(C)(=O)=O)CC[C@H](OC)c2ccccc21	ZINC000299852902	GC	Annotated	Anodyne	
CCOC(=O)CN1C(=O)CN(S(C)(=O)=O)CC[C@@H](OC)c2ccccc21	ZINC000299852903	GC	Annotated	Anodyne	
Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@H](C)C2	ZINC000299854268	GC	Annotated	Anodyne	
Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@@H](C)C2	ZINC000299854269	GC	Annotated	Anodyne	
COC1(OC)C[C@@H](C)[C@@]23O[C@@]24C2=CC(=O)C=CC2=N[C@H]3C#C/C=C\C#C[C@@]14O	ZINC000299857618	GC	Annotated	Mild	
COC1(OC)C[C@H](C)[C@@]23O[C@@]24C2=CC(=O)C=CC2=N[C@H]3C#C/C=C\C#C[C@@]14O	ZINC000299857620	GC	Annotated	Mild	
CC1(C)C[C@@]12NC(=O)N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000299860064	GC	Annotated	Bother	
CC1(C)C[C@]12NC(=O)N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000299860065	GC	Annotated	Bother	
C=C1C(=O)O[C@H]2C[C@H]1C[C@H]1[C@@H]2[C@]23[C@@H](O)CCC(C)(C)[C@H]2[C@H](O)[C@@]1(O)O[C@@H]3OC	ZINC000299862748	GC	Annotated	Mild	
C=C1C(=O)O[C@H]2C[C@H]1C[C@H]1[C@@H]2[C@]23[C@@H](O)CCC(C)(C)[C@H]2[C@H](O)[C@@]1(O)O[C@H]3OC	ZINC000299862749	GC	Annotated	Mild	
O=C1NC(=O)[C@@H]2[C@@H]1C1(c3ccccc3)NC2(c2ccccc2)[C@@H]2C(=O)NC(=O)[C@H]21	ZINC000299877731	GC	Annotated	Anodyne	 
O=C1NC(=O)[C@@H]2[C@H]1[C@]1(c3ccccc3)N[C@]2(c2ccccc2)[C@@H]2C(=O)NC(=O)[C@H]21	ZINC000299877732	GC	Annotated	Anodyne	 
O=C1NC(=O)[C@@H]2[C@H]1C1(c3ccccc3)NC2(c2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]21	ZINC000299877733	GC	Annotated	Anodyne	 
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C(=O)OCC)CC2)C1	ZINC000003008232	GC	Annotated	Anodyne	 
CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)OCC)CC2)C1	ZINC000003008233	GC	Annotated	Anodyne	 
CS(=O)(=O)N(C(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)C1CCCCC1	ZINC000003177161	GC	Annotated	Anodyne	
O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O	ZINC000003233057	GC	Annotated	Reactive	 
O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1	ZINC000030726399	GC	Annotated	Mild	world endogenous
CC(=O)C[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@@]1(C)[C@]21CO1	ZINC000306146305	GC	Annotated	Anodyne	 
CC(=O)C[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@@]3(COC(C)=O)[C@@]1(C)[C@]21CO1	ZINC000306146306	GC	Annotated	Anodyne	 
CC(=O)C[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1	ZINC000306146307	GC	Annotated	Anodyne	 
CC(=O)C[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1	ZINC000306146308	GC	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C(=O)O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]12	ZINC000031157197	GC	Annotated	Mild	 
C[C@@H]1C[C@](O)([C@@H](C)Cl)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	ZINC000031298235	GC	Annotated	Reactive	
C[C@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000031298238	GC	Annotated	Unstable	 
CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000031502631	GC	Annotated	Anodyne	
COc1c2c(cc3c1OCO3)[C@@]13[C@@H](OC(C)=O)CN(C2)[C@@H]1C[C@@H](OC)[C@@H]1O[C@@H]13	ZINC000031905205	GC	Annotated	Anodyne	
CCOC(=O)c1cc(C)n(CN(CCO)Cn2nc(C(=O)OCC)cc2C)n1	ZINC000031909333	GC	Annotated	Anodyne	
CN1c2ccccc2N2C(=O)CN(CCN3CCOCC3)C(=O)[C@H]2c2cccn21	ZINC000032017144	GC	Annotated	Anodyne	
CN1c2ccccc2N2C(=O)CN(CCN3CCOCC3)C(=O)[C@@H]2c2cccn21	ZINC000032017145	GC	Annotated	Anodyne	
O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@H]5O	ZINC000032036222	GC	Annotated	Anodyne	 
CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(Br)c(=O)[nH]c2=O)C1	ZINC000032138123	GC	Annotated	Anodyne	 
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(F)c2)c1CN1CCCC1	ZINC000033339251	GC	Annotated	Reactive	 
CCN(CC)Cc1c(C(=O)N/N=C\c2cccnc2)nnn1-c1nonc1N	ZINC000033345032	GC	Annotated	Reactive	 
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccncc2)cc1	ZINC000033352209	GC	Annotated	Reactive	 
CN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1	ZINC000033363595	GC	Annotated	Anodyne	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@H](O)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833006	GC	Annotated	Mild	in-vitro biogenic
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833039	GC	Annotated	Mild	in-vitro biogenic
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833041	GC	Annotated	Mild	in-vitro
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833043	GC	Annotated	Mild	in-vitro biogenic
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833045	GC	Annotated	Mild	in-vitro
CC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000033836677	GC	Annotated	Mild	 
CC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000033836679	GC	Annotated	Mild	 
CCC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000033836681	GC	Annotated	Mild	 
CCC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	ZINC000033836683	GC	Annotated	Mild	 
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)CO)C[C@@]1(CO1)[C@@H]1CC=C(C)[C@H]21	ZINC000033843206	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000033913435	GC	Annotated	Anodyne	biogenic
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@]3(O)[C@H](C)OC(=O)[C@@H]3C)[C@H]12	ZINC000033913555	GC	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000033918331	GC	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000033918333	GC	Annotated	Anodyne	 
CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O	ZINC000033955327	GC	Annotated	Anodyne	in-vitro biogenic
CN(C(=O)C[C@@H](N)CCCCCN)[C@@H]1CN=C(Nc2ccccn2)NC1=O	ZINC000033991944	GC	Annotated	Anodyne	investigational
CN(C(=O)C[C@@H](N)CCCCCN)[C@H]1CN=C(Nc2ccccn2)NC1=O	ZINC000033991945	GC	Annotated	Anodyne	investigational
CCCc1c(O)n(Cc2ccccn2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090824	GC	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@]2(CO)[C@@H](C=C1C)O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000034096934	GC	Annotated	Anodyne	in-man
CC(=O)O[C@H]1C[C@]2(CO)[C@H](C=C1C)O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000034096935	GC	Annotated	Anodyne	in-man
CC(=O)O[C@H]1C[C@@]2(CO)[C@@H](C=C1C)O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000034096936	GC	Annotated	Anodyne	in-man
CC(=O)O[C@H]1C[C@@]2(CO)[C@H](C=C1C)O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000034096937	GC	Annotated	Anodyne	in-man
CCOC(=S)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000034104558	GC	Annotated	Anodyne	
C#CCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C	ZINC000034168922	GC	Annotated	Mild	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1O	ZINC000034172728	GC	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)O)[C@H]2OC(=O)[C@H](C)CC	ZINC000034495773	GC	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000034495774	GC	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)O)[C@H]2OC(=O)[C@H](C)CC	ZINC000034495775	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000034495776	GC	Annotated	Mild	in-vitro biogenic
CC(=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	ZINC000034506767	GC	Annotated	Anodyne	 
COC(=O)[C@@]1(O)C(OC)=C(OC)C(=O)[C@]12OC(c1ccc(O)cc1)=CC2=O	ZINC000034554626	GC	Annotated	Mild	 
COc1cccc(OC)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1	ZINC000034567347	GC	Annotated	Anodyne	 
C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000034582244	GC	Annotated	Anodyne	 
CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C	ZINC000034582515	GC	Annotated	Anodyne	 
O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(F)cc3)CO)CC2)nc1	ZINC000034635540	GC	Annotated	Anodyne	
NC1=NON[C@@H]1N1N=N[C@@H](c2n[nH]c(-c3ccncc3)n2)[C@H]1CN1CCCCC1	ZINC000034641722	GC	Annotated	Anodyne	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13NCC[C@@]12CC(=O)C(OC)=C3OC	ZINC000034955113	GC	Annotated	Reactive	 
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34NCC[C@@]32CC(=O)C(OC)=C4OC)[C@H]1O	ZINC000034955115	GC	Annotated	Reactive	 
COc1ccc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1	ZINC000034987424	GC	Annotated	Anodyne	 
COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c(OC)c1	ZINC000034987530	GC	Annotated	Anodyne	 
COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)cc1OC	ZINC000034987531	GC	Annotated	Anodyne	 
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2[N+](=O)[O-])[nH]c1=O	ZINC000034987743	GC	Annotated	Bother	 
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc([N+](=O)[O-])c2)[nH]c1=O	ZINC000034987744	GC	Annotated	Bother	 
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	ZINC000034987847	GC	Annotated	Bother	 
CC(C)(CO)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3N)CC2)nc1	ZINC000003592331	GC	Annotated	Anodyne	
Cc1cc2c(cc1Cl)S[C@@H](C1C(=O)NC(=S)NC1=O)NS2(=O)=O	ZINC000003611285	GC	Annotated	Anodyne	
Cc1cc2c(cc1Cl)S[C@H](C1C(=O)NC(=S)NC1=O)NS2(=O)=O	ZINC000003611287	GC	Annotated	Anodyne	
Cc1cc2c(cc1Cl)S[C@@H](C1C(=O)NC(=O)NC1=O)NS2(=O)=O	ZINC000003611289	GC	Annotated	Anodyne	
Cc1cc2c(cc1Cl)S[C@H](C1C(=O)NC(=O)NC1=O)NS2(=O)=O	ZINC000003611291	GC	Annotated	Anodyne	
CN1CC[C@@]23C(=O)C[C@@H]4[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@]24C1)c1c(O)cccc13	ZINC000003619382	GC	Annotated	Anodyne	
NC(=O)Nc1ccc(-c2cn3c(O)c4ncn(COCCO)c4nc3n2)cc1	ZINC000003626341	GC	Annotated	Anodyne	
CC(=O)OC[C@H]1C[C@H](OC(C)=O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)C1	ZINC000003653544	GC	Annotated	Anodyne	
O=[N+]([O-])c1ccc([C@@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	ZINC000003778076	GC	Annotated	Bother	 
NCCCNc1ccc2c(CNCCO)nn3c4c(O)ccc(O)c4c(=O)c1c23	ZINC000003780554	GC	Annotated	Bother	
CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000003807955	GC	Annotated	Clean	
CN(C)CCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1	ZINC000003813494	GC	Annotated	Anodyne	
O=C(NCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	ZINC000003814482	GC	Annotated	Clean	
CN1Cc2cc(C(=O)NCc3cccc(N)n3)ccc2N[C@@H](CC(=O)O)C1=O	ZINC000003827634	GC	Annotated	Anodyne	
CC(=O)N/C=C\SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1	ZINC000003913972	GC	Annotated	Anodyne	 
C/C=C/CCCC/C=C/C(=O)N[C@H](C[C@]1(O)C(=O)[C@H]2O[C@H]2[C@@H]2O[C@@H]21)C(=O)OC	ZINC000003920750	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCOCC3)S[C@H]12	ZINC000003927506	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCNCC3)S[C@H]12	ZINC000003927513	GC	Annotated	Anodyne	
CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F	ZINC000003933032	GC	Annotated	Anodyne	
C#C[C@H](CC(=O)O)NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O	ZINC000003985773	GC	Annotated	Mild	
CC(=O)NC[C@H]1CC(c2cc(F)c(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1	ZINC000003988467	GC	Annotated	Anodyne	
Cc1cc(S(=O)(=O)Nc2nc3n[nH]cc3c(=O)n2N)c(S)cc1Cl	ZINC000035246304	GC	Annotated	Anodyne	
CCCCCCC(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]2OC[C@H](C(=O)O)CO[C@H]12	ZINC000035457066	GC	Annotated	Anodyne	 
CCCCCCC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]2OC[C@H](C(=O)O)CO[C@H]12	ZINC000035457070	GC	Annotated	Anodyne	 
CCCCCCC(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]2OC[C@H](C(=O)O)CO[C@@H]12	ZINC000035457072	GC	Annotated	Anodyne	 
CCCCCCC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]2OC[C@H](C(=O)O)CO[C@@H]12	ZINC000035457076	GC	Annotated	Anodyne	 
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(O)c2)c1CN1CCCC1	ZINC000036008036	GC	Annotated	Reactive	 
O=C1[C@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1	ZINC000036187822	GC	Annotated	Reactive	
O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1	ZINC000036187823	GC	Annotated	Reactive	
CN1C(=O)[C@@H]2[C@H](N=C(N3CCC[C@H](CN)C3)N2Cc2ccccc2)N(C)C1=O	ZINC000036350330	GC	Annotated	Anodyne	
CN1C(=O)[C@@H]2[C@@H](N=C(N3CCC[C@H](CN)C3)N2Cc2ccccc2)N(C)C1=O	ZINC000036350331	GC	Annotated	Anodyne	
C[C@@H]1O[C@H](OC(=O)C2=C[C@@]3(O)CC(C)(C)C[C@]34[C@H](C)CC[C@@H]24)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036375407	GC	Annotated	Anodyne	
C[C@@H]1O[C@H](OC(=O)C2=C[C@@]3(O)CC(C)(C)C[C@]34[C@@H](C)CC[C@@H]24)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036375409	GC	Annotated	Anodyne	
C[C@@H]1O[C@H](OC(=O)C2=C[C@@]3(O)CC(C)(C)C[C@@]34[C@@H]2CC[C@H]4C)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036375410	GC	Annotated	Anodyne	
C[C@@H]1O[C@H](OC(=O)C2=C[C@@]3(O)CC(C)(C)C[C@]34[C@@H](C)CC[C@H]24)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036375412	GC	Annotated	Anodyne	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCNCC1)C(=O)OC(C)(C)C	ZINC000036378354	GC	Annotated	Anodyne	 
C/C=C1/C(=O)O[C@]2(C)C[C@@H]3OC(=O)[C@@H](COC)[C@]34O[C@@]12CC[C@@](C)(O)CC4=O	ZINC000036378693	GC	Annotated	Anodyne	
CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC)ccc1CC2	ZINC000036379099	GC	Annotated	Anodyne	 
CS(=O)(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000036380539	GC	Annotated	Clean	
O=C(O)CNc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1	ZINC000036380848	GC	Annotated	Anodyne	
NCC(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1	ZINC000036381000	GC	Annotated	Anodyne	
O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000036384452	GC	Annotated	Anodyne	 
C[C@@H]1O[C@H](O[C@H](C)CC[C@@H](C)O[C@@H]2O[C@H](C)[C@H](O)C[C@@H]2O)[C@H](O)C[C@@H]1O	ZINC000036386599	GC	Annotated	Anodyne	 
C[C@@H]1O[C@H](O[C@H](C)CC[C@@H](C)O[C@@H]2O[C@@H](C)[C@H](O)C[C@@H]2O)[C@H](O)C[C@@H]1O	ZINC000036386600	GC	Annotated	Anodyne	 
C[C@@H]1O[C@H](O[C@H](C)CC[C@@H](C)O[C@@H]2O[C@H](C)[C@H](O)C[C@H]2O)[C@H](O)C[C@@H]1O	ZINC000036386601	GC	Annotated	Anodyne	 
C[C@@H]1O[C@H](O[C@H](C)CC[C@@H](C)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)[C@H](O)C[C@@H]1O	ZINC000036386602	GC	Annotated	Anodyne	 
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12	ZINC000036387016	GC	Annotated	Reactive	
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C	ZINC000036388993	GC	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C	ZINC000036389012	GC	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@]3(C)C[C@H](O)[C@@H]12	ZINC000036417420	GC	Annotated	Mild	
O=[N+]([O-])c1ccc(ON[N+](=O)N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1	ZINC000377795127	GC	Annotated	Bother	
C=CCOC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377815862	GC	Annotated	Mild	
CCNC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377819835	GC	Annotated	Bother	
C#CCOC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377829970	GC	Annotated	Mild	
C=COC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377830194	GC	Annotated	Bother	
C[C@@H]1O[C@@H](O[C@H](C)CC[C@@H](C)O[C@H]2O[C@H](C)[C@@H](O)C[C@H]2O)[C@@H](O)C[C@H]1O	ZINC000038144587	GC	Annotated	Anodyne	
COC1=C(CC(C)C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21	ZINC000038150119	GC	Annotated	Mild	
CO[C@@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Br	ZINC000038155297	GC	Annotated	Clean	
CO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Br	ZINC000038155298	GC	Annotated	Clean	
CO[C@@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Br	ZINC000038155299	GC	Annotated	Clean	
CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000038155300	GC	Annotated	Clean	
CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000038155301	GC	Annotated	Clean	
CO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)Br	ZINC000038155302	GC	Annotated	Clean	
C[C@H](O)CC[C@H]1[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000038231252	GC	Annotated	Anodyne	in-vitro biogenic
O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccc(F)cc3)CO)CC2)nc1	ZINC000038238840	GC	Annotated	Anodyne	
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O	ZINC000038358565	GC	Annotated	Anodyne	in-vitro biogenic
CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000038557494	GC	Annotated	Anodyne	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H]1C=CC(=O)O1)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000038558128	GC	Annotated	Anodyne	 
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	ZINC000038558357	GC	Annotated	Mild	in-vitro biogenic
C[C@H](CC[C@H]1[C@H](C)C[C@H](O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038722015	GC	Annotated	Anodyne	
NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O	ZINC000038844507	GC	Annotated	Anodyne	
CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C	ZINC000038857361	GC	Annotated	Anodyne	 
N[C@H](C(=O)N[C@H]1CN([C@H](C(=O)O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1	ZINC000038896527	GC	Annotated	Anodyne	 
CC(C)=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)(C)O)[C@H]12	ZINC000038967334	GC	Annotated	Anodyne	
Cc1cc2c(c(O)c1C(=O)OC[C@@H](O)CO)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000039010213	GC	Annotated	Clean	
C[C@@H]1CC(=O)[C@]2(CO)[C@@](O)(CCC[C@]2(O)CO)[C@@]12C[C@H](c1ccoc1)OC2=O	ZINC000039032471	GC	Annotated	Anodyne	
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCSCC2)c(OC)c1	ZINC000039353819	GC	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCSCC2)c(OC)c1	ZINC000039353820	GC	Annotated	Anodyne	 
COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3[nH]nc(C)c32)c2ccccc21	ZINC000004009665	GC	Annotated	Anodyne	 
COC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3[nH]nc(C)c32)c2ccccc21	ZINC000004009666	GC	Annotated	Anodyne	 
NC(=O)C1CCN(C(=O)CCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O)CC1	ZINC000004019788	GC	Annotated	Anodyne	 
COC(=O)c1cc(NS(=O)(=O)c2coc(C(N)=O)c2)cc(C(=O)OC)c1	ZINC000004030523	GC	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1	ZINC000004035010	GC	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1	ZINC000004035011	GC	Annotated	Anodyne	 
CN(CCc1ccccn1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O	ZINC000004057097	GC	Annotated	Anodyne	 
CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O	ZINC000004084252	GC	Annotated	Anodyne	 
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@H]1C2	ZINC000004097210	GC	Annotated	Mild	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@@H]1C2	ZINC000004097211	GC	Annotated	Mild	in-vitro
C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@]21CO1	ZINC000004097986	GC	Annotated	Reactive	in-vitro biogenic
C[C@@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O	ZINC000004098680	GC	Annotated	Mild	in-man endogenous
C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O	ZINC000004102286	GC	Annotated	Anodyne	in-vitro
Cn1c(=O)c2c(SCC(N)=O)nc(-c3ccc(F)cc3)nc2n(C)c1=O	ZINC000004139132	GC	Annotated	Anodyne	 
CC[C@@H](c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C	ZINC000004165116	GC	Annotated	Anodyne	
CC[C@H](c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C	ZINC000004165124	GC	Annotated	Anodyne	
O=C1NC(=O)[C@H]2[C@H]1C1(c3ccccc3)NC2(c2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]21	ZINC000004173755	GC	Annotated	Anodyne	 
O=C1NC(=O)[C@H]2[C@H]1C1(c3ccccc3)NC2(c2ccccc2)[C@@H]2C(=O)NC(=O)[C@H]21	ZINC000004173757	GC	Annotated	Anodyne	 
O=C1NC(=O)[C@H]2[C@H]1C1(c3ccccc3)NC2(c2ccccc2)[C@H]2C(=O)NC(=O)[C@@H]21	ZINC000004173759	GC	Annotated	Anodyne	 
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1SC(c2ccccc2)=NN1c1ccccc1	ZINC000004174623	GC	Annotated	Anodyne	
CS(=O)(=O)N(C(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCCC1	ZINC000004195240	GC	Annotated	Anodyne	
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCNCC3)nc21	ZINC000004238541	GC	Annotated	Mild	 
CCCCN(Cc1ccccc1)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	ZINC000004339403	GC	Annotated	Anodyne	 
O=C(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCO	ZINC000004411259	GC	Annotated	Anodyne	 
NC(=O)C1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	ZINC000004479732	GC	Annotated	Anodyne	 
NC(=O)C1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	ZINC000004479733	GC	Annotated	Anodyne	 
CCN(CC)Cc1c(C(=O)N/N=C\c2cccs2)nnn1-c1nonc1N	ZINC000004480407	GC	Annotated	Reactive	 
CCN(CC)C(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000040392405	GC	Annotated	Anodyne	
C=C1[C@]2(C)CC[C@@]3(O)[C@@H](C)C[C@]2(C[C@@H](O)[C@]2(O)C(C)(C)[C@@H](O)[C@@H](O)[C@@]12C)[C@H]3O	ZINC000040392762	GC	Annotated	Mild	
C/C(=C\C(=O)OC(C)C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000040393113	GC	Annotated	Anodyne	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O	ZINC000040394309	GC	Annotated	Reactive	
COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)CN1C(C)=O	ZINC000040405185	GC	Annotated	Anodyne	
O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O	ZINC000040410307	GC	Annotated	Anodyne	
O=C(OCO[P@](=O)(O)CCN1CCCNc2c1c(=O)c2=O)c1ccccc1	ZINC000040412414	GC	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@](O)(C(=O)C[C@@H](C)O)[C@@H](C)[C@H](O)C[C@H]12	ZINC000040413323	GC	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@@H](C)CC)[C@](O)(C(=O)C[C@@H](C)O)[C@@H](C)[C@H](O)C[C@H]12	ZINC000040413326	GC	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@](O)(C(=O)C[C@H](C)O)[C@@H](C)[C@H](O)C[C@H]12	ZINC000040413329	GC	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@@H](C)CC)[C@](O)(C(=O)C[C@H](C)O)[C@@H](C)[C@H](O)C[C@H]12	ZINC000040413331	GC	Annotated	Mild	
O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1O	ZINC000040413428	GC	Annotated	Anodyne	
O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2Cl)n1O	ZINC000040421014	GC	Annotated	Anodyne	
O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](O3)(O2)[C@H](O)C[C@@H]5O)[C@@H]2O[C@H]12	ZINC000040422977	GC	Annotated	Anodyne	
O=C1NC(=S)S[C@@H]1[C@H](c1ccccc1)C(P(=O)(O)O)P(=O)(O)O	ZINC000040425208	GC	Annotated	Clean	
O=C1NC(=S)S[C@@H]1[C@@H](c1ccccc1)C(P(=O)(O)O)P(=O)(O)O	ZINC000040425210	GC	Annotated	Clean	
O=C1NC(=S)S[C@H]1[C@H](c1ccccc1)C(P(=O)(O)O)P(=O)(O)O	ZINC000040425212	GC	Annotated	Clean	
O=C1NC(=S)S[C@H]1[C@@H](c1ccccc1)C(P(=O)(O)O)P(=O)(O)O	ZINC000040425214	GC	Annotated	Clean	
CC(C)OCCCNc1cc(OCCN(C)C)nc(OCCCNC(=N)N)n1	ZINC000040428974	GC	Annotated	Anodyne	
COc1cccc(OC)c1OC(=O)[C@@H](CCS(C)(=O)=O)N1CCOCC1	ZINC000040465262	GC	Annotated	Anodyne	
COc1cccc(OC)c1OC(=O)[C@H](CCS(C)(=O)=O)N1CCOCC1	ZINC000040465263	GC	Annotated	Anodyne	
CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c(CCO)c(=O)n3c2C1=O	ZINC000040465833	GC	Annotated	Anodyne	
CN(C)/C=C1\C(=O)N(Cc2ccccc2)c2nc3c(n2[C@@H]1O)C(=O)N(C)CN3C	ZINC000040465836	GC	Annotated	Clean	
CN(C)/C=C1\C(=O)N(Cc2ccccc2)c2nc3c(n2[C@H]1O)C(=O)N(C)CN3C	ZINC000040465838	GC	Annotated	Clean	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc4c(c3)OCO4)C(=O)N2[C@H]1C(=O)O	ZINC000040488925	GC	Annotated	Anodyne	 
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc4c(c3)OCO4)C(=O)N2[C@@H]1C(=O)O	ZINC000040488927	GC	Annotated	Anodyne	 
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C(=O)N2[C@H]1C(=O)O	ZINC000040492250	GC	Annotated	Anodyne	 
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@]21CO1	ZINC000040511490	GC	Annotated	Reactive	 
CC(=O)NC[C@H]1CN(c2ccc3c(c2)S(=O)(=O)C[C@@H]2CCCN32)C(=O)O1	ZINC000040566973	GC	Annotated	Anodyne	
O=C(N[C@@H]1CCNC1)c1cn2ccnc2c(N2CCN(c3ccccn3)CC2)n1	ZINC000040567006	GC	Annotated	Anodyne	
O=C(N[C@H]1CCNC1)c1cn2ccnc2c(N2CCN(c3ccccn3)CC2)n1	ZINC000040567007	GC	Annotated	Anodyne	
NCCCC[C@@H]1NC(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	ZINC000040584621	GC	Annotated	Mild	
CC(C)[C@@H](N)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040676961	GC	Annotated	Anodyne	
CC(C)[C@@H](N)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040676964	GC	Annotated	Anodyne	
O=C(Cc1ccccc1[N+](=O)[O-])On1c(=O)c(F)cn([C@@H]2CCCO2)c1=O	ZINC000040747204	GC	Annotated	Mild	
O=C(Cc1ccccc1[N+](=O)[O-])On1c(=O)c(F)cn([C@H]2CCCO2)c1=O	ZINC000040747206	GC	Annotated	Mild	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)C2	ZINC000040786319	GC	Annotated	Anodyne	
NCCCC[C@@H]1NC(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	ZINC000040828657	GC	Annotated	Mild	
Oc1ccc2c3c1[C@@H](O)[C@H]1O[C@H]1[C@]31Oc3cccc4c3[C@](O2)(O1)[C@H](O)C[C@@H]4O	ZINC000040834372	GC	Annotated	Anodyne	
N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)CN1CCCCC1=O	ZINC000040835593	GC	Annotated	Anodyne	
CNC(=S)SCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040865499	GC	Annotated	Anodyne	
CNC(=S)SCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040865501	GC	Annotated	Anodyne	
C=C1[C@@H]2CC[C@@H]3[C@@H](O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1[C@H](OC)[C@H](O)C2(C)C)C[C@@]3(C)O	ZINC000040866438	GC	Annotated	Mild	
CCCCNC(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000040866611	GC	Annotated	Anodyne	
C=C1C[C@H](O)[C@H]2[C@H](CN[C@H](C(=O)O)C(C)C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	ZINC000040874054	GC	Annotated	Mild	
COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)CN1C(C)=O	ZINC000040916240	GC	Annotated	Anodyne	
C=CCNC(=O)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	ZINC000040916700	GC	Annotated	Mild	
O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2cccc(Cl)c2)n1O	ZINC000040934262	GC	Annotated	Anodyne	
COC(=O)C1=CO[C@@H](O)[C@@H]2[C@H](OCCc3ccc(O)c(O)c3)COC(=O)C[C@H]12	ZINC000040938863	GC	Annotated	Clean	
CN(C)CCN1CC(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040953601	GC	Annotated	Mild	
CN(C)CCN1CC(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040953603	GC	Annotated	Mild	
C=CS(=O)(=O)[C@H]1C[C@@](CCC(=O)OC)(C(=O)OC)N[C@H]1c1cccnc1	ZINC000040954435	GC	Annotated	Anodyne	
CN(C)CCCN1CC(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040954621	GC	Annotated	Mild	
CN(C)CCCN1CC(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040954623	GC	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H](C)NS3(=O)=O)c(F)c2)C(=O)O1	ZINC000040956327	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H](C)NS3(=O)=O)c(F)c2)C(=O)O1	ZINC000040956330	GC	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4noc(=O)[nH]4)nn3)CC2)cc1	ZINC000040976594	GC	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1	ZINC000040980030	GC	Annotated	Anodyne	
NC(=O)/C=C\C(C[S@]([O])=O)=C(/Nc1c(C=O)cc2ccccn12)C(=O)O	ZINC000410428669	GC	Annotated	Anodyne	
Nn1c(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccccc2)n[nH]c1=S	ZINC000043013698	GC	Annotated	Anodyne	
Cc1ccc(-c2nn(CC(=O)NNC(=S)Nc3ccccc3)c(=O)n2N)cc1	ZINC000043118554	GC	Annotated	Reactive	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@@]1(O)C4=C(CC[C@]31C)C(=O)OC4)[C@@H]2O	ZINC000043203993	GC	Annotated	Anodyne	 
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)O)cc1F	ZINC000043273701	GC	Annotated	Mild	
C=C[C@]12COC(=O)C(=C)[C@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	ZINC000043510021	GC	Annotated	Mild	 
CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O	ZINC000043769423	GC	Annotated	Anodyne	
O=C(O)C1=C/C(=C\C=[N+]2/c3cc(O)c(O)cc3C[C@H]2C(=O)O)C[C@H](C(=O)O)N1	ZINC000043769556	GC	Annotated	Mild	in-man endogenous
CCCCCCC[S@@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	ZINC000043781416	GC	Annotated	Mild	
CCCCCCC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	ZINC000043781419	GC	Annotated	Mild	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)O)c(F)c1	ZINC000043799493	GC	Annotated	Mild	
CC(=O)OCC1=CC(=O)C(CCC2=CC(=O)C(COC(C)=O)=CC2=O)=CC1=O	ZINC000044118331	GC	Annotated	Mild	
O=C(NCCO)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533685	GC	Annotated	Anodyne	
O=C(NCCO)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533686	GC	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533687	GC	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533688	GC	Annotated	Anodyne	
O=C(NCCO)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000004547803	GC	Annotated	Anodyne	
O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000004547806	GC	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000004547808	GC	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	ZINC000004547811	GC	Annotated	Anodyne	
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ncccn2)CC1	ZINC000004790463	GC	Annotated	Anodyne	 
COCCN(CC(=O)NC[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1	ZINC000004848188	GC	Annotated	Anodyne	 
COCCN(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1	ZINC000004848189	GC	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCCc2ccccc2)[C@@H]3C1=O	ZINC000004991806	GC	Annotated	Anodyne	 
Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C(Nc1ccc(O)cc1)=CC3=O	ZINC000045255219	GC	Annotated	Mild	
O=C(O[C@@H]1CO[C@@H]2[C@@H](OC(=O)N3CCOCC3)CO[C@H]12)c1ccccc1O	ZINC000045318682	GC	Annotated	Anodyne	
COC(=O)CN1C(=O)[C@H](Cc2ccc(OC(C)=O)c(OC(C)=O)c2)NC1(C)C	ZINC000045335998	GC	Annotated	Anodyne	
CCN1CN(Cc2cn(CC(=O)c3ccccc3F)nn2)S(=O)(=O)N1CC	ZINC000045338079	GC	Annotated	Anodyne	
CCN1CN(Cc2cn(CC(=O)c3cccs3)nn2)S(=O)(=O)N1CC	ZINC000045339458	GC	Annotated	Anodyne	
COC(=O)CCOC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OCCC(=O)OC	ZINC000045352681	GC	Annotated	Mild	
CS(=O)(=O)c1cc(F)c2c(c1)C(Nc1cncc(F)c1)=C(C(N)=O)NN2	ZINC000045353064	GC	Annotated	Anodyne	
O=C(O)C[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)O	ZINC000045353726	GC	Annotated	Anodyne	
NC(=O)c1ccc(-c2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045355401	GC	Annotated	Anodyne	
NC(=O)c1ccc(-c2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045355405	GC	Annotated	Anodyne	
NC(=O)c1ccc(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045358528	GC	Annotated	Anodyne	
NC(=O)c1ccc(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045358530	GC	Annotated	Anodyne	
C=CCNCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000045497518	GC	Annotated	Mild	
Cc1ncc([N+](=O)[O-])n1CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	ZINC000045498156	GC	Annotated	Bother	
Oc1ccc(CCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2O)c(O)c1	ZINC000045498644	GC	Annotated	Anodyne	
O=C1c2cccc(O)c2C(=O)c2c(O)c3c(c(O)c21)C[C@@](O)([C@@H](O)CO)CC3	ZINC000472490882	GC	Annotated	Clean	 
O=C1c2cccc(O)c2C(=O)c2c(O)c3c(c(O)c21)C[C@@](O)([C@H](O)CO)CC3	ZINC000472490902	GC	Annotated	Clean	 
CCCCCCN(CCCCCC)S(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000473082854	GC	Annotated	Anodyne	 
CCCCCCCCCCCCNS(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000473086140	GC	Annotated	Mild	 
CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(CO)on3)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	ZINC000473090277	GC	Annotated	Clean	 
O=c1c2c(ncn2CCc2ccccc2)n(CCN2CCOCC2)c(=O)n1O	ZINC000473090674	GC	Annotated	Anodyne	 
COCc1nn(C)cc1NC(=O)c1cnn2ccc(=N[C@@H]3CCCC[C@@H]3N)[nH]c12	ZINC000473099657	GC	Annotated	Anodyne	 
Cn1cc(NC(=O)c2cnn3ccc(=N[C@@H]4CCCC[C@@H]4N)[nH]c23)c(C#N)n1	ZINC000473108280	GC	Annotated	Mild	 
CN(C)CCNC(=O)[C@@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21	ZINC000473112074	GC	Annotated	Clean	 
CN(C)CCNC(=O)[C@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21	ZINC000473112075	GC	Annotated	Clean	 
CN(C)CCCNC(=O)[C@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21	ZINC000473115888	GC	Annotated	Clean	 
CN(C)CCCNC(=O)[C@@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21	ZINC000473115889	GC	Annotated	Clean	 
CCOC(=O)c1cn(C[C@H]2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1	ZINC000473116723	GC	Annotated	Mild	 
CCOC(=O)c1cn(C[C@@H]2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1	ZINC000473116724	GC	Annotated	Mild	 
N=c1nc(O)c(NC(=O)Nc2ccc(C(=O)NCCCC(=O)O)cc2)c(N)[nH]1	ZINC000473121174	GC	Annotated	Anodyne	 
C[C@H](NC(=O)c1ccc(NC(=O)Nc2c(O)nc(=N)[nH]c2N)cc1)C(=O)O	ZINC000473123638	GC	Annotated	Anodyne	 
CN(CC(=O)OCc1ccccc1Br)NC(=O)C[C@@H](N)CCN	ZINC000473128602	GC	Annotated	Reactive	 
CN(CC(=O)OCc1cccc(Br)c1)NC(=O)C[C@@H](N)CCN	ZINC000473130840	GC	Annotated	Reactive	 
CN(CC(=O)OCc1ccc(Br)cc1)NC(=O)C[C@@H](N)CCN	ZINC000473132695	GC	Annotated	Reactive	 
CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCC(N)=O)=NC2=N1	ZINC000473136965	GC	Annotated	Clean	 
CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCC(N)=O)=NC2=N1	ZINC000473136966	GC	Annotated	Clean	 
CCN(C(=O)c1cc2c3c(ncn3C)c(=NC)[nH]c2n1C[C@H](O)CO)C(C)C	ZINC000473137672	GC	Annotated	Anodyne	 
C/C(=C\CO)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2	ZINC000473155029	GC	Annotated	Anodyne	 
COC1CN(c2ccc(C(=O)NC3(CC(N)=O)COC3)nc2OCC2CC2)C1	ZINC000473166215	GC	Annotated	Anodyne	 
Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)no1	ZINC000473182972	GC	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(n2)-n2cc(C(N)=O)nc2CCO3)no1	ZINC000473194934	GC	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@H](O)CO3)no1	ZINC000473233291	GC	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@H](O)CO3)no1	ZINC000473233292	GC	Annotated	Mild	 
NNC(=O)c1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1	ZINC000473248226	GC	Annotated	Reactive	 
CC(C)[C@@H](O)Cc1ccc2c(N3CCOCC3)nc(-c3cnc(=N)[nH]c3)nn12	ZINC000474602561	GC	Annotated	Anodyne	 
CC(C)[C@H](O)Cc1ccc2c(N3CCOCC3)nc(-c3cnc(=N)[nH]c3)nn12	ZINC000474602562	GC	Annotated	Anodyne	 
CN(C)C(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(=N)[nH]c3)nn12	ZINC000474609313	GC	Annotated	Anodyne	 
CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@@H](CO)C4=O	ZINC000049032421	GC	Annotated	Anodyne	
C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4[C@H](O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12	ZINC000049034450	GC	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@H]4O[C@@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000049047740	GC	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4O[C@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000049047744	GC	Annotated	Mild	
CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C	ZINC000049055447	GC	Annotated	Anodyne	
O=C(NC[C@H](c1ccc2c(c1)OCO2)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1	ZINC000049067895	GC	Annotated	Anodyne	
CCOC(=O)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)N(C)C(=O)C2	ZINC000049070260	GC	Annotated	Anodyne	
C[C@@H](O)CNC(=O)C[C@H]1O[C@@H](CNCc2ccncc2)[C@H]2OC(C)(C)O[C@@H]12	ZINC000049089580	GC	Annotated	Anodyne	
C=C(C)[C@@H]1CC(=O)C[C@H]2O[C@](C)(CC2=O)C[C@@H](O)[C@@H]2O[C@]2(C(=O)OC)[C@@H](O)C1	ZINC000049111105	GC	Annotated	Mild	
O=C(O[C@H](C(=O)O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O)c1ccc(O)cc1	ZINC000049111354	GC	Annotated	Clean	
C[C@@H](O)CNC(=O)C[C@H]1O[C@@H](CNCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12	ZINC000049114009	GC	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2ccccc2N)SC[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	ZINC000049583056	GC	Annotated	Anodyne	
C[C@H]1C[C@]23C(=O)[C@H](C)C[C@@H](C(C)(C)O)[C@]4(O)OO[C@](C)(C=C2C1=O)[C@H](O)[C@H]34	ZINC000049695573	GC	Annotated	Reactive	
COc1cc(CCCO)cc2c1O[C@H]([C@]1(O)CC[C@H](OC)[C@@H](O)C1)[C@H]2CO	ZINC000049784052	GC	Annotated	Anodyne	
C=C1[C@@H]2C[C@@H](O)[C@H]3[C@]45CO[C@@H]6O[C@H](O)[C@](C)(CC[C@@H]4OC(=O)[C@]3(C2)[C@@H]1O)[C@@H]65	ZINC000049785350	GC	Annotated	Mild	
C=C1[C@@H]2C[C@@H](O)[C@H]3[C@]45CO[C@@H]6O[C@@H](O)[C@](C)(CC[C@@H]4OC(=O)[C@]3(C2)[C@@H]1O)[C@@H]65	ZINC000049792596	GC	Annotated	Mild	
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+](=O)c(C(=O)OC)c(C)n2O	ZINC000049802851	GC	Annotated	Mild	 
Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1	ZINC000000594687	GC	Annotated	Anodyne	
C=C[C@]12COC(=O)C(=C)[C@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C2	ZINC000000898709	GC	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12	ZINC000000899222	GC	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12	ZINC000000899223	GC	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12	ZINC000000899249	GC	Annotated	Anodyne	 
CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21	ZINC000005036048	GC	Annotated	Anodyne	 
CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)C1	ZINC000005155467	GC	Annotated	Anodyne	
CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)C1	ZINC000005155468	GC	Annotated	Anodyne	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	ZINC000005157431	GC	Annotated	Reactive	biogenic
O=c1c(/C=N/[C@@H]2CCS(=O)(=O)C2)c(N2CCOCC2)nc2ccccn12	ZINC000005175281	GC	Annotated	Mild	 
O=c1c(/C=N/[C@H]2CCS(=O)(=O)C2)c(N2CCOCC2)nc2ccccn12	ZINC000005175282	GC	Annotated	Mild	 
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@@H]2C=C(CO)[C@@H](O)[C@H](O)[C@@H]21	ZINC000005497109	GC	Annotated	Mild	in-vitro
C[C@@H]1[C@@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=C[C@@H](O)OC1=O	ZINC000523041490	GC	Annotated	Anodyne	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC(=O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	ZINC000523041500	GC	Annotated	Reactive	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]4[C@](O)(OC[C@@]4(O)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)[C@H]1O[C@@]31C	ZINC000523041508	GC	Annotated	Mild	
C/C=C(\C)C(=O)O[C@@H]1[C@H](O)[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2OC(=O)[C@]3(CO3)[C@H]12	ZINC000523041513	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000523041516	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C\C)CO)[C@@H]12	ZINC000523041522	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C\C)CO)[C@@H]12	ZINC000523041523	GC	Annotated	Mild	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C=C[C@]2(C)O	ZINC000523041537	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000523041684	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@@]12O[C@H]3O	ZINC000523041892	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O	ZINC000523041894	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@]4(C)O[C@H]4C)[C@@]12O[C@H]3O	ZINC000523041895	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@H]3O	ZINC000523041896	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@H]4C)[C@@]12O[C@@H]3O	ZINC000523041897	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O	ZINC000523041898	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@]4(C)O[C@H]4C)[C@@]12O[C@@H]3O	ZINC000523041900	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@H]4C)[C@@]12O[C@H]3O	ZINC000523041901	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	ZINC000523041909	GC	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	ZINC000523041910	GC	Annotated	Mild	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000523041912	GC	Annotated	Mild	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000523041935	GC	Annotated	Mild	
C[C@H]1CO[C@H]2C(CN3CCN(C)CC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	ZINC000052996740	GC	Annotated	Mild	
C[C@H]1CO[C@@H]2C(CN3CCN(C)CC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	ZINC000052996741	GC	Annotated	Mild	
C[C@H]1CO[C@H]2C(CN3CCN(C)CC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	ZINC000052996742	GC	Annotated	Mild	
C[C@H]1CO[C@@H]2C(CN3CCN(C)CC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	ZINC000052996743	GC	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@@H]1O)OC(=O)[C@@]21CO1	ZINC000525914814	GC	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@@H]1O)OC(=O)[C@@]21CO1	ZINC000525914818	GC	Annotated	Mild	
CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CO)[C@H]12	ZINC000525915093	GC	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CO)[C@@H]12	ZINC000525915096	GC	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CO)[C@H]12	ZINC000525915098	GC	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CO)[C@@H]12	ZINC000525915099	GC	Annotated	Anodyne	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=N/C(C)=O)c(C)c(O)c3N1C[C@@H]1N[C@@H]12	ZINC000053151227	GC	Annotated	Clean	
COc1cc(OC)c2c(c1)OC(CN1CCOCC1)(CN1CCOCC1)C2=O	ZINC000053298515	GC	Annotated	Anodyne	
NN(CC(=O)O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1	ZINC000053683031	GC	Annotated	Reactive	in-vivo
NC(=O)/C=C\C(C[SH](=O)=O)=C(/Nc1c(C=O)cc2ccccn12)C(=O)O	ZINC000053684059	GC	Annotated	Anodyne	in-vitro
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@]21CO1	ZINC000005534681	GC	Annotated	Reactive	
CN(O)C(=O)CCCC(=O)NCC(C)(C)CNC(=O)CCCC(=O)N(C)O	ZINC000005579326	GC	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2	ZINC000005601319	GC	Annotated	Mild	
Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCCC3)nn12	ZINC000005624773	GC	Annotated	Mild	 
Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12	ZINC000005624786	GC	Annotated	Mild	 
C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)NC[C@@H]1CCCO1	ZINC000005658304	GC	Annotated	Mild	 
C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)NC[C@H]1CCCO1	ZINC000005658307	GC	Annotated	Mild	 
COCCN(CCOC)C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O	ZINC000005679774	GC	Annotated	Anodyne	 
COCCN(CCOC)C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O	ZINC000005679779	GC	Annotated	Anodyne	 
CO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Br	ZINC000005723218	GC	Annotated	Clean	
CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br	ZINC000005723222	GC	Annotated	Clean	
CC1(C)CNC(=O)[C@@]2(CCCO2)CNC(C)(C)CNC(=O)[C@@]2(CCCO2)CN1	ZINC000005741503	GC	Annotated	Anodyne	
CC1(C)CNC(=O)[C@]2(CCCO2)CNC(C)(C)CNC(=O)[C@@]2(CCCO2)CN1	ZINC000005741506	GC	Annotated	Anodyne	
CC1(C)CNC(=O)[C@]2(CCCO2)CNC(C)(C)CNC(=O)[C@]2(CCCO2)CN1	ZINC000005741509	GC	Annotated	Anodyne	
COc1ccccc1C(=O)NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12	ZINC000005754742	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000005767505	GC	Annotated	Mild	in-man
CC(=O)O[C@H]1C[C@@]2(CO)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000005767520	GC	Annotated	Anodyne	 
CC(=O)OC[C@]12[C@H](O)CC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000005767537	GC	Annotated	Anodyne	 
CC[C@]1(Br)C(=O)N=C(O)N([C@@H]2C[C@H](O)[C@H](CO)O2)[C@H]1N=[N+]=[N-]	ZINC000005823969	GC	Annotated	Clean	 
CC[C@]1(Br)C(=O)N=C(O)N([C@@H]2C[C@H](O)[C@H](CO)O2)[C@@H]1N=[N+]=[N-]	ZINC000005823972	GC	Annotated	Clean	 
O=C1CC(=O)NC(NN2C(=O)/C(=C/C(=O)c3ccco3)N=C2c2ccccc2)=N1	ZINC000005838670	GC	Annotated	Mild	
O=C(OC1=CCN(Br)C1=O)C1=C(O)C(=O)N(Br)C1	ZINC000005839154	GC	Annotated	Anodyne	
COC(=O)CCC(=O)N[C@H]1c2cccc3cccc(c23)Cn2c(=O)n(C)c(=O)n21	ZINC000005846868	GC	Annotated	Anodyne	
C1CNCCCN(CCCN2CCCNCCCNCCC2)CCCNC1	ZINC000005847843	GC	Annotated	Anodyne	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1C	ZINC000005850035	GC	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1C	ZINC000005850057	GC	Annotated	Anodyne	 
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C	ZINC000005857066	GC	Annotated	Anodyne	in-vivo
O=C(O/N=c1/ccc(=O)/c(=N\OC(=O)c2ccccc2)c1=O)c1ccccc1	ZINC000005922261	GC	Annotated	Mild	
CCOC(=O)[C@]1(C#N)[C@]2(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@@]21C#N	ZINC000005924118	GC	Annotated	Mild	
CCOC(=O)[C@@]1(C#N)[C@]2(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]12C#N	ZINC000005924119	GC	Annotated	Mild	
C[C@@H](OC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)C(=O)NC(N)=O	ZINC000005981411	GC	Annotated	Anodyne	 
C[C@@H](OC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)C(=O)NC(N)=O	ZINC000005981413	GC	Annotated	Anodyne	 
Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ncccn3)CC2)o1	ZINC000055060553	GC	Annotated	Anodyne	 
Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ncccn3)CC2)o1	ZINC000055060554	GC	Annotated	Anodyne	 
Cc1nonc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1F	ZINC000055254283	GC	Annotated	Anodyne	 
Cc1nonc1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1F	ZINC000055254286	GC	Annotated	Anodyne	 
C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12	ZINC000056871320	GC	Annotated	Anodyne	in-vitro biogenic
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@]3(O)[C@H](C)C(=O)O[C@@H]3C)[C@H]12	ZINC000056871322	GC	Annotated	Anodyne	in-vitro
CC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@@]31C)[C@H](O)[C@@H](C)CC[C@]24O	ZINC000056874700	GC	Annotated	Anodyne	in-vitro
C[C@H]1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@]2(C(=O)[C@]4(C)C([C@@H](C)CO)=CC3=O)[C@@H]1O	ZINC000056874703	GC	Annotated	Mild	in-vitro
C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000056874784	GC	Annotated	Anodyne	 
O=C(O)CCC(=O)Nc1cc2cc(O)c(=O)cc-2n2c1NCC[C@H]2C(=O)O	ZINC000584905657	GC	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)C2	ZINC000058532930	GC	Annotated	Anodyne	
COCCNC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C	ZINC000058538134	GC	Annotated	Bother	
CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1	ZINC000058538442	GC	Annotated	Bother	
C[C@](O)(C[C@@H]1C[C@@](O)(CO)C(=O)O1)[C@H]1COc2ccc3ccc(=O)oc3c2O1	ZINC000058566737	GC	Annotated	Anodyne	 
O=c1[nH]cc([C@H](CI)OCCBr)c(=O)[nH]1	ZINC000058568649	GC	Annotated	Reactive	
COC(=S)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000058581220	GC	Annotated	Anodyne	in-man
Cc1cc2c(cc1Cl)S[C@@H](c1c(O)[nH]c(=O)[nH]c1=O)NS2(=O)=O	ZINC000058614374	GC	Annotated	Anodyne	
CC1(C)S[C@H]([C@@H](C=O)NC(=O)[C@@H](C(=O)O)c2ccccc2)N[C@H]1C(=O)O	ZINC000058649790	GC	Annotated	Mild	
N[C@@H](CCCC/N=C1/C[S@@](=O)C[C@@H](CCC(=O)O)[C@H]1CC(=O)O)C(=O)O	ZINC000058660520	GC	Annotated	Mild	
CN1C(=O)[C@H]2[C@@H](N=C(N3CCC[C@@H](CN)C3)N2Cc2ccccc2)N(C)C1=O	ZINC000058678616	GC	Annotated	Anodyne	
O=C(O)[C@H](O)[C@H](O)c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586886217	GC	Annotated	Anodyne	
O=C(O)[C@H](O)[C@@H](O)c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586886236	GC	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@@H](O)c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586886237	GC	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@H](O)c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586886238	GC	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1	ZINC000586893398	GC	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1	ZINC000586893399	GC	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1	ZINC000586893402	GC	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1	ZINC000586893404	GC	Annotated	Anodyne	
O=C(O)[C@H](O)[C@H](O)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586894033	GC	Annotated	Anodyne	
O=C(O)[C@H](O)[C@@H](O)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586894035	GC	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@@H](O)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586894036	GC	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@H](O)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586894037	GC	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1	ZINC000586919580	GC	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1	ZINC000586919675	GC	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1	ZINC000586923159	GC	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12	ZINC000586923546	GC	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000586928132	GC	Annotated	Anodyne	
CS(=O)(=O)/C=C\c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000586928134	GC	Annotated	Anodyne	
CN(Cc1nc2nc(C#N)c(C#N)nc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586928536	GC	Annotated	Mild	
CN(Cc1nc2cccc(S(N)(=O)=O)c2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586929034	GC	Annotated	Anodyne	
CN(Cc1nc2ccc(C(=O)NN)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586929130	GC	Annotated	Reactive	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586929834	GC	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586930963	GC	Annotated	Anodyne	
CN(C)S(=O)(=O)CCc1nc2cc(I)cnc2[nH]1	ZINC000586931382	GC	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	ZINC000586931414	GC	Annotated	Mild	
CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1	ZINC000586932066	GC	Annotated	Reactive	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1	ZINC000586934893	GC	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1	ZINC000586934894	GC	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2n1	ZINC000586934928	GC	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)c1	ZINC000586934960	GC	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1	ZINC000586935214	GC	Annotated	Anodyne	
COC(=O)c1cccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12	ZINC000586935655	GC	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1	ZINC000586935713	GC	Annotated	Bother	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1	ZINC000586935978	GC	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1	ZINC000586936498	GC	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2nc(Br)c[nH]c-2n1	ZINC000586936746	GC	Annotated	Anodyne	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2nc(Br)c[nH]c-2n1	ZINC000586936759	GC	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1	ZINC000586936797	GC	Annotated	Bother	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1	ZINC000586937215	GC	Annotated	Anodyne	
N#Cc1nc(Cl)cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12	ZINC000586937236	GC	Annotated	Mild	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1	ZINC000586937264	GC	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc12	ZINC000586937266	GC	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)c1	ZINC000586937403	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3c[nH]c(=N)[nH]c-3n2)[C@@H](C)O)cc1	ZINC000586938376	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3c[nH]c(=N)[nH]c-3n2)[C@@H](C)O)cc1	ZINC000586938377	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3c[nH]c(=N)[nH]c-3n2)[C@H](C)O)cc1	ZINC000586938378	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3c[nH]c(=N)[nH]c-3n2)[C@H](C)O)cc1	ZINC000586938379	GC	Annotated	Anodyne	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000586938520	GC	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000586938526	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(N)ncc3[nH]2)[C@H](C)O)cc1	ZINC000586938786	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(N)ncc3[nH]2)[C@@H](C)O)cc1	ZINC000586938788	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(N)ncc3[nH]2)[C@@H](C)O)cc1	ZINC000586938790	GC	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(N)ncc3[nH]2)[C@H](C)O)cc1	ZINC000586938791	GC	Annotated	Anodyne	
Cc1cnc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2c1	ZINC000586939566	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(C#N)cc3[nH]2)cc1	ZINC000586939602	GC	Annotated	Mild	
Cc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2n1	ZINC000586939750	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(N)c(N)cc3[nH]2)cc1	ZINC000586940088	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(O)c3[nH]2)cc1	ZINC000586940089	GC	Annotated	Mild	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000586940237	GC	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000586940238	GC	Annotated	Anodyne	
Cc1cncc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	ZINC000586940344	GC	Annotated	Mild	
Cc1ccnc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12	ZINC000586940370	GC	Annotated	Mild	
Cc1nccc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12	ZINC000586940381	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(N)ccnc3[nH]2)cc1	ZINC000586940435	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(C#N)c3[nH]2)cc1	ZINC000586940454	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccnc(O)c3[nH]2)cc1	ZINC000586940490	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(CO)cc3[nH]2)cc1	ZINC000586940499	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(O)cc3[nH]2)cc1	ZINC000586940577	GC	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)cnc3[nH]2)cc1	ZINC000586940592	GC	Annotated	Mild	
CSc1ccc(S(=O)(=O)NCc2nc3c[nH]c(=N)[nH]c-3n2)cc1[N+](=O)[O-]	ZINC000586940799	GC	Annotated	Bother	
NC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	ZINC000586940975	GC	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1	ZINC000586941618	GC	Annotated	Anodyne	
N=c1[nH]c2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc-2c(Cl)[nH]1	ZINC000586941645	GC	Annotated	Anodyne	
N=c1[nH]c2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)nc-2c(Cl)[nH]1	ZINC000586941745	GC	Annotated	Anodyne	
O=S(=O)(NCc1nc2c(O)nc(S)nc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941784	GC	Annotated	Anodyne	
O=S(=O)(NCc1nc2c(O)nc(O)nc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942080	GC	Annotated	Anodyne	
O=S(=O)(NCCc1nc2c(O)nc(S)nc2[nH]1)c1ccc(Cl)nc1	ZINC000586942134	GC	Annotated	Anodyne	
N#Cc1nc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2nc1C#N	ZINC000586942571	GC	Annotated	Mild	
NC(=O)c1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	ZINC000586942598	GC	Annotated	Anodyne	
Nc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1N	ZINC000586942669	GC	Annotated	Anodyne	
N#Cc1nc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2nc1C#N	ZINC000586942878	GC	Annotated	Mild	
CCN(CC)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)NC)[nH]c2c1	ZINC000586943334	GC	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2n1	ZINC000586946052	GC	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2n1	ZINC000586946058	GC	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586946431	GC	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586946829	GC	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)n(C)c1	ZINC000586947245	GC	Annotated	Anodyne	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1	ZINC000586947463	GC	Annotated	Anodyne	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1	ZINC000586947464	GC	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	ZINC000586947708	GC	Annotated	Clean	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c2N)C1	ZINC000586954299	GC	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(O)nc(S)nc4[nH]3)c2N)C1	ZINC000586954431	GC	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(O)nc(N)nc4[nH]3)c2N)C1	ZINC000586954779	GC	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2N)C1	ZINC000586955313	GC	Annotated	Mild	
CNS(=O)(=O)N1CCC(c2nc3nc(Br)c[nH]c-3n2)CC1	ZINC000586955356	GC	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(O)nc(O)nc4[nH]3)c2N)C1	ZINC000586955711	GC	Annotated	Anodyne	
COc1ccc(Cc2nc3cnncc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956484	GC	Annotated	Anodyne	
COc1ccc(Cc2nc3ncc[nH]c-3n2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956536	GC	Annotated	Anodyne	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000586957557	GC	Annotated	Reactive	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000586957558	GC	Annotated	Reactive	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586958207	GC	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586958209	GC	Annotated	Anodyne	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586959678	GC	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586959682	GC	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(O)nc(N)nc2[nH]1	ZINC000586965101	GC	Annotated	Anodyne	
Nc1nc(O)c2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2n1	ZINC000587025669	GC	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)N1	ZINC000587040824	GC	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)N1	ZINC000587040825	GC	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(O)nc(N)nc2[nH]1	ZINC000587128523	GC	Annotated	Anodyne	
N#Cc1nc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2nc1C#N	ZINC000587135451	GC	Annotated	Mild	
O=S(=O)(NCc1nc2c(O)nc(O)nc2[nH]1)c1ccc(F)c(F)c1F	ZINC000587135862	GC	Annotated	Anodyne	
Cn1nc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(F)c1O	ZINC000587156164	GC	Annotated	Anodyne	
Cn1nc(-c2nc3cnnc(O)c3[nH]2)c(I)c1C(=O)O	ZINC000587179836	GC	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2ncnc(N)c2[nH]1	ZINC000587180147	GC	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(O)nncc2[nH]1	ZINC000587180284	GC	Annotated	Anodyne	
Cn1nc(-c2nc3c(O)ncnc3[nH]2)c(I)c1C(=O)O	ZINC000587180290	GC	Annotated	Anodyne	
Cn1nc(-c2nc3c(N)ncnc3[nH]2)c(I)c1C(=O)O	ZINC000587180644	GC	Annotated	Anodyne	
Cn1nc(-c2nc3c[nH]c(=N)[nH]c-3n2)c(I)c1C(=O)O	ZINC000587181105	GC	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(N)ncc2[nH]1	ZINC000587181245	GC	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(O)ncnc2[nH]1	ZINC000587181695	GC	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3c(O)nc(O)nc3[nH]2)n1	ZINC000587181764	GC	Annotated	Anodyne	
N=c1[nH]cc2nc(Cn3cc(I)c(C(=O)O)n3)nc-2[nH]1	ZINC000587184543	GC	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3c(O)ncnc3[nH]2)cc1I	ZINC000587184890	GC	Annotated	Anodyne	
Nc1ncnc2nc(-c3nn(CC(=O)O)cc3I)[nH]c12	ZINC000587184927	GC	Annotated	Anodyne	
Nc1nccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12	ZINC000587185058	GC	Annotated	Anodyne	
Nc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cn1	ZINC000587185073	GC	Annotated	Anodyne	
Nc1ncc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2n1	ZINC000587185254	GC	Annotated	Anodyne	
Nc1ncnc2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc12	ZINC000587185260	GC	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cnnc(O)c3[nH]2)cc1I	ZINC000587185442	GC	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3c(O)ncnc3[nH]2)n1	ZINC000587185483	GC	Annotated	Anodyne	
Nc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cn1	ZINC000587186105	GC	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3c(O)nncc3[nH]2)n1	ZINC000587186169	GC	Annotated	Anodyne	
Nc1nccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12	ZINC000587186464	GC	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587202023	GC	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587202024	GC	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587203506	GC	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587203507	GC	Annotated	Anodyne	
Cc1cc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587217096	GC	Annotated	Bother	
Cc1cc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587217102	GC	Annotated	Bother	
Cc1cc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587217107	GC	Annotated	Bother	
Cc1cc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587217109	GC	Annotated	Bother	
COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1F	ZINC000587217341	GC	Annotated	Anodyne	
COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1F	ZINC000587217344	GC	Annotated	Anodyne	
COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1F	ZINC000587217345	GC	Annotated	Anodyne	
COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1F	ZINC000587217346	GC	Annotated	Anodyne	
COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1OC	ZINC000587217864	GC	Annotated	Anodyne	
COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1OC	ZINC000587217870	GC	Annotated	Anodyne	
COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1OC	ZINC000587217871	GC	Annotated	Anodyne	
COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1OC	ZINC000587217872	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)cnc(Cl)c2[nH]1	ZINC000587218092	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(F)cnc(Cl)c2[nH]1	ZINC000587218100	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(F)cnc(Cl)c2[nH]1	ZINC000587218102	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)cnc(Cl)c2[nH]1	ZINC000587218104	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587218157	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587218168	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587218169	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587218170	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218186	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218210	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218212	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218216	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cnc3ccccc3c2[nH]1	ZINC000587218255	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cnc3ccccc3c2[nH]1	ZINC000587218259	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cnc3ccccc3c2[nH]1	ZINC000587218260	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cnc3ccccc3c2[nH]1	ZINC000587218262	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12	ZINC000587218405	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12	ZINC000587218406	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12	ZINC000587218407	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12	ZINC000587218408	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587218506	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587218507	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587218508	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587218509	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587218575	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587218579	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587218580	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587218582	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc12	ZINC000587218672	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc12	ZINC000587218673	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc12	ZINC000587218674	GC	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc12	ZINC000587218675	GC	Annotated	Anodyne	
N#Cc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1C#N	ZINC000587218756	GC	Annotated	Mild	
N#Cc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1C#N	ZINC000587218774	GC	Annotated	Mild	
N#Cc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1C#N	ZINC000587218775	GC	Annotated	Mild	
N#Cc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1C#N	ZINC000587218776	GC	Annotated	Mild	
CC(C)(C)c1ccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2n1	ZINC000587218875	GC	Annotated	Anodyne	
CC(C)(C)c1ccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2n1	ZINC000587218876	GC	Annotated	Anodyne	
CC(C)(C)c1ccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2n1	ZINC000587218877	GC	Annotated	Anodyne	
CC(C)(C)c1ccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2n1	ZINC000587218879	GC	Annotated	Anodyne	
Cc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218940	GC	Annotated	Anodyne	
Cc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218941	GC	Annotated	Anodyne	
Cc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218944	GC	Annotated	Anodyne	
Cc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Cl	ZINC000587218947	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587218984	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587218988	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587218991	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587218994	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)O	ZINC000587219365	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)O	ZINC000587219372	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)O	ZINC000587219373	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)O	ZINC000587219375	GC	Annotated	Anodyne	
COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1C	ZINC000587219724	GC	Annotated	Anodyne	
COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1C	ZINC000587219728	GC	Annotated	Anodyne	
COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1C	ZINC000587219730	GC	Annotated	Anodyne	
COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1C	ZINC000587219731	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)O	ZINC000587220017	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)O	ZINC000587220019	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)O	ZINC000587220020	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)O	ZINC000587220021	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc3ncccc3c2[nH]1	ZINC000587220095	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc3ncccc3c2[nH]1	ZINC000587220097	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc3ncccc3c2[nH]1	ZINC000587220099	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc3ncccc3c2[nH]1	ZINC000587220100	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cnc3ccccc3c2[nH]1)C(=O)O	ZINC000587220135	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cnc3ccccc3c2[nH]1)C(=O)O	ZINC000587220137	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cnc3ccccc3c2[nH]1)C(=O)O	ZINC000587220138	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cnc3ccccc3c2[nH]1)C(=O)O	ZINC000587220140	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587220152	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587220155	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587220157	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587220159	GC	Annotated	Anodyne	
COc1cc(OC)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1	ZINC000587220171	GC	Annotated	Anodyne	
COc1cc(OC)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1	ZINC000587220173	GC	Annotated	Anodyne	
COc1cc(OC)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1	ZINC000587220178	GC	Annotated	Anodyne	
COc1cc(OC)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1	ZINC000587220179	GC	Annotated	Anodyne	
Cc1cc2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587220584	GC	Annotated	Bother	
Cc1cc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587220585	GC	Annotated	Bother	
Cc1cc2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587220587	GC	Annotated	Bother	
Cc1cc2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	ZINC000587220588	GC	Annotated	Bother	
N#Cc1nc(Cl)cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12	ZINC000587221524	GC	Annotated	Mild	
N#Cc1nc(Cl)cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12	ZINC000587221525	GC	Annotated	Mild	
N#Cc1nc(Cl)cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12	ZINC000587221526	GC	Annotated	Mild	
N#Cc1nc(Cl)cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12	ZINC000587221527	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1	ZINC000587221588	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1	ZINC000587221589	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1	ZINC000587221590	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1	ZINC000587221591	GC	Annotated	Mild	
COC(=O)c1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12	ZINC000587221882	GC	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12	ZINC000587221884	GC	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12	ZINC000587221885	GC	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12	ZINC000587221887	GC	Annotated	Anodyne	
N#Cc1cc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1	ZINC000587222770	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1	ZINC000587222779	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1	ZINC000587222781	GC	Annotated	Mild	
N#Cc1cc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1	ZINC000587222783	GC	Annotated	Mild	
COc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1F	ZINC000587223025	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1F	ZINC000587223026	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1F	ZINC000587223028	GC	Annotated	Anodyne	
COc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1F	ZINC000587223030	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)O	ZINC000587223604	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)O	ZINC000587223606	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)O	ZINC000587223609	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)O	ZINC000587223610	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)c(F)c(F)c2[nH]1	ZINC000587223626	GC	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)c(F)c(F)c2[nH]1	ZINC000587223631	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)c(F)c(F)c2[nH]1	ZINC000587223634	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)c(F)c(F)c2[nH]1	ZINC000587223636	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587224306	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587224319	GC	Annotated	Anodyne	
N[C@@H](N=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1	ZINC000587224322	GC	Annotated	Anodyne	
N[C@@H](N=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1	ZINC000587224324	GC	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	ZINC000587224468	GC	Annotated	Bother	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	ZINC000587224469	GC	Annotated	Bother	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	ZINC000587224470	GC	Annotated	Bother	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	ZINC000587224471	GC	Annotated	Bother	
CCN(CC)S(=O)(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	ZINC000587229146	GC	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cc(I)cnc2[nH]1	ZINC000587229297	GC	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c(CNCCNCC(=O)O)nc2c1	ZINC000587229378	GC	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587229475	GC	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	ZINC000587229600	GC	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(N)ncnc3[nH]2)c1	ZINC000587229802	GC	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(O)nc(N)nc3[nH]2)c1	ZINC000587231000	GC	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c[nH]c(=N)[nH]c-3n2)c1	ZINC000587232250	GC	Annotated	Anodyne	
NCCOCCOCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587245548	GC	Annotated	Anodyne	
Nc1ncccc1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587253281	GC	Annotated	Anodyne	
NC(=O)NCCC[C@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587258808	GC	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587259333	GC	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587259797	GC	Annotated	Anodyne	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	ZINC000587265562	GC	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	ZINC000587265563	GC	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	ZINC000587265564	GC	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	ZINC000587265566	GC	Annotated	Bother	
N=c1[nH]c2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc-2c(Cl)[nH]1	ZINC000587271384	GC	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587271643	GC	Annotated	Bother	
NC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000587271745	GC	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cnc(Cl)[nH]c-2n1	ZINC000587272226	GC	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(Cl)ncnc2[nH]1	ZINC000587272746	GC	Annotated	Bother	
N#Cc1nc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2nc1C#N	ZINC000587273161	GC	Annotated	Mild	
Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587273662	GC	Annotated	Bother	
NC(=O)c1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000587273986	GC	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(O)nc(S)nc2[nH]1	ZINC000587274003	GC	Annotated	Bother	
N#Cc1nc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2nc1C#N	ZINC000587274031	GC	Annotated	Mild	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2nc(Cl)c[nH]c-2n1	ZINC000587274330	GC	Annotated	Bother	
Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587274726	GC	Annotated	Bother	
O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1	ZINC000587347466	GC	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1	ZINC000587347476	GC	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@@H](O)CO)[C@H]1c1ccc(F)cc1	ZINC000587347489	GC	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)[C@@H](O)CO)[C@@H]1c1ccc(F)cc1	ZINC000587347491	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587349790	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587349793	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587349797	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587349801	GC	Annotated	Anodyne	
CC(=O)CC(=O)NCCNC(=O)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587385841	GC	Annotated	Anodyne	
CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587385845	GC	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=CC1=NNC(N)=O)[C@H](O)CN3C)O2	ZINC000587392483	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=C/C1=N\NC(N)=O)[C@H](O)CN3C)O2	ZINC000587392489	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=C/C1=N\NC(N)=O)[C@H](O)CN3C)O2	ZINC000587392490	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=CC1=NNC(N)=O)[C@H](O)CN3C)O2	ZINC000587392491	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=CC1=NNC(N)=O)[C@@H](O)CN3C)O2	ZINC000587392492	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=CC1=NNC(N)=O)[C@@H](O)CN3C)O2	ZINC000587392493	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=C/C1=N\NC(N)=O)[C@@H](O)CN3C)O2	ZINC000587392494	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=C/C1=N\NC(N)=O)[C@@H](O)CN3C)O2	ZINC000587392495	GC	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1cc(S(N)(=O)=O)cn1C)O2	ZINC000587411261	GC	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1cc(S(N)(=O)=O)cn1C)O2	ZINC000587411272	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(CC(=O)NCCNC(=O)CC(C)=O)[C@@H](C2)C3=O	ZINC000587432368	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(CC(=O)NCCNC(=O)CC(C)=O)[C@@H](C2)C3=O	ZINC000587432369	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C(=O)O)(c1ccc4[nH]c(=O)c(=O)[nH]c4c1)[C@@H](C2)C3=O	ZINC000587436119	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C(=O)O)(c1ccc4[nH]c(=O)c(=O)[nH]c4c1)[C@@H](C2)C3=O	ZINC000587436125	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=C/C1=N\NC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438236	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=CC1=NNC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438237	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(C=C4C(=CC1=NNC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438238	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=C/C1=N\NC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438239	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(C=C4C(=C/C1=N\NC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438242	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=CC1=NNC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438245	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(C=C4C(=CC1=NNC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438248	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(C=C4C(=C/C1=N\NC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	ZINC000587438249	GC	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](C(=O)O)(c1cc(S(N)(=O)=O)cn1C)[C@@H](C2)C3=O	ZINC000587450810	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C(=O)O)(c1cc(S(N)(=O)=O)cn1C)[C@@H](C2)C3=O	ZINC000587450818	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(S(N)(=O)=O)cc41)[C@@H](C2)C3=O	ZINC000587450829	GC	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(S(N)(=O)=O)cc41)[C@@H](C2)C3=O	ZINC000587450837	GC	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CN(S(=O)(=O)c4cn(C)cn4)C1)[C@@H](C2)C3=O	ZINC000587451534	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)O[C@H]([C@@H](O)CO)[C@H]1OCC	ZINC000587485898	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)O[C@H]([C@@H](O)CO)[C@@H]1OCC	ZINC000587485899	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)O[C@H]([C@@H](O)CO)[C@@H]1OCC	ZINC000587485900	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)O[C@H]([C@@H](O)CO)[C@H]1OCC	ZINC000587485901	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](CO)(CN[C@H]1CCS(=O)(=O)C1)CC2=O	ZINC000587492460	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](CO)(CN[C@@H]1CCS(=O)(=O)C1)CC2=O	ZINC000587492464	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](CO)(CN[C@H]1CCS(=O)(=O)C1)CC2=O	ZINC000587492465	GC	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](CO)(CN[C@@H]1CCS(=O)(=O)C1)CC2=O	ZINC000587492467	GC	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529493	GC	Annotated	Anodyne	
CCO[C@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529499	GC	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529500	GC	Annotated	Anodyne	
CCO[C@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529501	GC	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O	ZINC000587557091	GC	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O	ZINC000587557098	GC	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O	ZINC000587557100	GC	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O	ZINC000587557103	GC	Annotated	Anodyne	
CCOC(=O)c1nnn(Cc2ccc3c(O)nc(O)nc3n2)c1C(=O)OCC	ZINC000587557634	GC	Annotated	Anodyne	
CN1C=N[C@H]2[C@H]1C(=O)N(CCCCc1ccc3c(O)nc(O)nc3n1)C(=O)N2C	ZINC000587558951	GC	Annotated	Anodyne	
CN1C=N[C@@H]2[C@H]1C(=O)N(CCCCc1ccc3c(O)nc(O)nc3n1)C(=O)N2C	ZINC000587558955	GC	Annotated	Anodyne	
CN1C(=O)N(CCCCc2ccc3c(O)nc(O)nc3n2)C(=O)[C@H]2[C@H]1N=CN2C	ZINC000587558956	GC	Annotated	Anodyne	
CN1C=N[C@H]2[C@@H]1C(=O)N(CCCCc1ccc3c(O)nc(O)nc3n1)C(=O)N2C	ZINC000587558958	GC	Annotated	Anodyne	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)c2cc3c(O)nc(O)nc3nc21	ZINC000587559488	GC	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OCC)c2nc3nc(O)nc(O)c3cc21	ZINC000587559490	GC	Annotated	Anodyne	
CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)c2cc3c(O)nc(O)nc3nc21	ZINC000587559491	GC	Annotated	Anodyne	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)c2cc3c(O)nc(O)nc3nc21	ZINC000587559492	GC	Annotated	Anodyne	
O=C(O)CNS(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1	ZINC000587562556	GC	Annotated	Anodyne	
CN(CC(=O)O)S(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587563029	GC	Annotated	Anodyne	
O=C(O)CNS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587563701	GC	Annotated	Anodyne	
N[C@H]([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](O)[C@H](O)CCO	ZINC000587574973	GC	Annotated	Anodyne	
N[C@H]([C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O)[C@H](O)CCO	ZINC000587574974	GC	Annotated	Anodyne	
N[C@@H]([C@@H](O)[C@H](O)CCO)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587574977	GC	Annotated	Anodyne	
N[C@H]([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](O)[C@H](O)CCO	ZINC000587574979	GC	Annotated	Anodyne	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605571	GC	Annotated	Anodyne	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605572	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605573	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605574	GC	Annotated	Anodyne	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605575	GC	Annotated	Anodyne	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605576	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605577	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605578	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605844	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605845	GC	Annotated	Anodyne	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605847	GC	Annotated	Anodyne	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605854	GC	Annotated	Anodyne	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605855	GC	Annotated	Anodyne	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605856	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605858	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605859	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000587612475	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000587612485	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000587612486	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000587612488	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587614572	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587614573	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587614574	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587614575	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(CO)O[C@@H](CO)C2=O	ZINC000587618535	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(CO)O[C@H](CO)C2=O	ZINC000587618536	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(CO)O[C@H](CO)C2=O	ZINC000587618537	GC	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(CO)O[C@@H](CO)C2=O	ZINC000587618538	GC	Annotated	Anodyne	
Cn1nc(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)c(=O)n(C)c1=O	ZINC000587654941	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587747319	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587747324	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587747326	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587747327	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587749010	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587749011	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587749012	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)N1	ZINC000587749013	GC	Annotated	Anodyne	
CCOCCOCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587777789	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587825879	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587825880	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587825881	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587825882	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587826567	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587826568	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587826569	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587826570	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587829010	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587829011	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)N1	ZINC000587829012	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)N1	ZINC000587829013	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587829014	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587829015	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587829016	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587829017	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587832201	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587832202	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)N1	ZINC000587832203	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)N1	ZINC000587832204	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587832205	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587832206	GC	Annotated	Anodyne	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587832207	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)N1	ZINC000587832208	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587833882	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587833883	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587833884	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587833885	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587833886	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587833887	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587833888	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587833889	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835269	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835399	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835400	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835401	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835971	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835972	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835973	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000587835975	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587836199	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587836200	GC	Annotated	Anodyne	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587836201	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587836202	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587836203	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)N1	ZINC000587836204	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587836205	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)N1	ZINC000587836206	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587841675	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587841677	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587841679	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587841682	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587842051	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587842052	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587842053	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)O[C@@H]2[C@@H](O)CO	ZINC000587842054	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587842998	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843000	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843002	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843004	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843874	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843878	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843880	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)O[C@H]([C@@H](O)CO)C2=O	ZINC000587843883	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587846024	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587846025	GC	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587846026	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587846027	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](O)[C@@H](CO)O[C@@H]2O)N1	ZINC000587847011	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](O)[C@@H](CO)O[C@H]2O)N1	ZINC000587847014	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](O)[C@@H](CO)O[C@H]2O)N1	ZINC000587847016	GC	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](O)[C@@H](CO)O[C@@H]2O)N1	ZINC000587847018	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](O)[C@@H](CO)O[C@H]2O)N1	ZINC000587849137	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](O)[C@@H](CO)O[C@H]2O)N1	ZINC000587849140	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](O)[C@@H](CO)O[C@@H]2O)N1	ZINC000587849142	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](O)[C@@H](CO)O[C@@H]2O)N1	ZINC000587849145	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587851979	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587851980	GC	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587852228	GC	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H]2OC(=O)[C@@H](O)[C@H]2O)N1	ZINC000587852229	GC	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nn(C)c(=O)n(C)c1=O	ZINC000587870191	GC	Annotated	Anodyne	
NNC(=O)[C@@H](CC(=O)n1nc2cc1oc1ccc(F)cc21)N1CCOCC1	ZINC000587875235	GC	Annotated	Reactive	
NNC(=O)[C@H](CC(=O)n1nc2cc1oc1ccc(F)cc21)N1CCOCC1	ZINC000587875241	GC	Annotated	Reactive	
NNC(=O)C[C@H](C(=O)n1nc2cc1oc1ccc(F)cc21)N1CCOCC1	ZINC000587875379	GC	Annotated	Reactive	
NNC(=O)C[C@@H](C(=O)n1nc2cc1oc1ccc(F)cc21)N1CCOCC1	ZINC000587875381	GC	Annotated	Reactive	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)=C(O)C(=O)N=2	ZINC000587887949	GC	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)nc1=N	ZINC000587912877	GC	Annotated	Mild	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2c[nH]cc(Br)c2=O)c1O	ZINC000587940027	GC	Annotated	Anodyne	
O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O	ZINC000587942399	GC	Annotated	Anodyne	
O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O	ZINC000587942400	GC	Annotated	Anodyne	
COC[C@H]1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000059086049	GC	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000059206138	GC	Annotated	Mild	in-vitro
Oc1cc(/C=C/c2ccc(O)c(O)c2)cc(O[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000059587821	GC	Annotated	Clean	in-vitro biogenic
CC[C@H]1O[C@@H](OCC/C=C\C[C@H]2C(=O)CC[C@@H]2CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059725659	GC	Annotated	Anodyne	in-vitro
COC(=N)[C@]12C(N)=NC(OC)(OC)[C@@]1(C#N)[C@]21C(=O)N(c2ccccc2)N=C1C	ZINC000006002746	GC	Annotated	Mild	
C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	ZINC000006031969	GC	Annotated	Reactive	 
CO[C@H]1[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O	ZINC000006032194	GC	Annotated	Clean	 
C[C@@]12CC[C@@H]3C(=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@]34CC[C@]5(O)OC4)[C@]1(O)OC[C@H]2O	ZINC000006032302	GC	Annotated	Anodyne	
CNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21	ZINC000006041456	GC	Annotated	Mild	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	ZINC000006043896	GC	Annotated	Anodyne	 
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	ZINC000006067186	GC	Annotated	Reactive	 
CO[C@H]1[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@]1(C)O	ZINC000006067418	GC	Annotated	Clean	 
O=[N+]([O-])c1ccc([C@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	ZINC000006093203	GC	Annotated	Bother	 
Cc1ccc(S(=O)(=O)N(C(=N)N)c2nc(N(C)C)nc(N(C)C)n2)cc1	ZINC000006133843	GC	Annotated	Anodyne	 
C=CCn1c(=O)/c(=C/c2ccccn2)s/c1=C(/C#N)C(=O)NC[C@@H]1CCCO1	ZINC000006456695	GC	Annotated	Mild	
Cc1[nH]c(=O)nc(N/N=C/c2ccc(Cl)cc2)c1C(=O)NC(C)(CO)CO	ZINC000006483466	GC	Annotated	Mild	
COC(=O)c1cc(S(=O)(=O)NC2=NC[C@@H](C)NN2)c(S)cc1Cl	ZINC000006488552	GC	Annotated	Anodyne	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@]4(O)C(=O)OC[C@@]31[C@@H]24	ZINC000006488796	GC	Annotated	Mild	in-vitro biogenic
CO[C@@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Br	ZINC000006491156	GC	Annotated	Clean	
COC(=O)c1cc(S(=O)(=O)NC2=NC[C@H](C)NN2)c(S)cc1Cl	ZINC000006495190	GC	Annotated	Anodyne	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000006499784	GC	Annotated	Mild	biogenic
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000006499786	GC	Annotated	Mild	biogenic
COC1=C/C(=C\Nn2cnnc2NN/C=C2\C=CC(=O)C(OC)=C2)C=CC1=O	ZINC000060210813	GC	Annotated	Mild	 
NC(=O)CS[C@@H]1NN[C@@H]2N[C@@H]3c4ccccc4CC4(CCCC4)[C@@H]3C(=O)N12	ZINC000605751550	GC	Annotated	Anodyne	 
NC(=O)CS[C@@H]1NN[C@@H]2N[C@H]3c4ccccc4CC4(CCCC4)[C@H]3C(=O)N12	ZINC000605751551	GC	Annotated	Anodyne	 
NC(=O)CS[C@@H]1NN[C@@H]2N[C@H]3c4ccccc4CC4(CCCC4)[C@@H]3C(=O)N12	ZINC000605751552	GC	Annotated	Anodyne	 
NC(=O)CS[C@@H]1NN[C@@H]2N[C@@H]3c4ccccc4CC4(CCCC4)[C@H]3C(=O)N12	ZINC000605751553	GC	Annotated	Anodyne	 
O=C(Nc1ccc(OCCO)cc1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1	ZINC000061895949	GC	Annotated	Anodyne	 
O=C(Nc1ccc(OCCO)cc1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1	ZINC000061906225	GC	Annotated	Anodyne	 
COCCCNC(=O)c1ccc2sc(C3=C[C@@H](O)[C@@H](O)[C@@H](CO)O3)nc2c1	ZINC000061907003	GC	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccc3c(c2)OCO3)C1	ZINC000061908552	GC	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccc3c(c2)OCO3)C1	ZINC000061908553	GC	Annotated	Anodyne	 
CN(CCO)C(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	ZINC000061921619	GC	Annotated	Anodyne	 
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1	ZINC000061921790	GC	Annotated	Anodyne	 
CC(=O)NCCNC(=O)[C@]1(C)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1	ZINC000061926614	GC	Annotated	Anodyne	 
CC(=O)NCCNC(=O)[C@@]1(C)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1	ZINC000061926615	GC	Annotated	Anodyne	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\Cc3ccccc3)N21	ZINC000061942183	GC	Annotated	Mild	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\C3CCCCC3)N21	ZINC000061942191	GC	Annotated	Mild	 
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\C3CCCCC3)N21	ZINC000061942199	GC	Annotated	Mild	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)/C(=N\C)N21	ZINC000061942249	GC	Annotated	Mild	 
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2/C1=N\C	ZINC000061942255	GC	Annotated	Mild	 
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SC)N21	ZINC000061944595	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000061946277	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000061946281	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000061946287	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000061946303	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C	ZINC000061946304	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000061946314	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C	ZINC000061946325	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000061946333	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000061946359	GC	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947135	GC	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947136	GC	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947180	GC	Annotated	Anodyne	 
CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947211	GC	Annotated	Anodyne	 
CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947215	GC	Annotated	Anodyne	 
CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1	ZINC000061947223	GC	Annotated	Anodyne	 
CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccccc1	ZINC000061947228	GC	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000061947231	GC	Annotated	Anodyne	 
COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947238	GC	Annotated	Anodyne	 
O=C(Cn1cnc2c(OCc3ccccc3)ncnc21)NCCN1CCOCC1	ZINC000061947326	GC	Annotated	Anodyne	 
COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c(SC)nc(N)nc21	ZINC000061947330	GC	Annotated	Anodyne	 
CSc1nc(N)nc2c1ncn2CC(=O)N1CCN(c2ccccn2)CC1	ZINC000061947340	GC	Annotated	Anodyne	 
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@]23CCN4C)[C@@H]1O	ZINC000061948736	GC	Annotated	Reactive	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(F)cc1	ZINC000061949131	GC	Annotated	Anodyne	 
CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1	ZINC000061949220	GC	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C	ZINC000061949416	GC	Annotated	Anodyne	 
NCCCCCNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1	ZINC000061959249	GC	Annotated	Anodyne	 
O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCCN1CCCC1=O	ZINC000061969203	GC	Annotated	Anodyne	 
O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCCN1CCCC1=O	ZINC000061969204	GC	Annotated	Anodyne	 
COCCNC(=O)CN(C)C[C@@H]1NC(=O)[C@@H]2CC[C@H](C(F)(F)F)C[C@H]2N1	ZINC000618013250	GC	Annotated	Anodyne	
COCCNC(=O)CN(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](C(F)(F)F)C[C@H]2N1	ZINC000618013255	GC	Annotated	Anodyne	
COCCNC(=O)CN(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](C(F)(F)F)C[C@@H]2N1	ZINC000618013256	GC	Annotated	Anodyne	
COCCNC(=O)CN(C)C[C@@H]1NC(=O)[C@@H]2CC[C@H](C(F)(F)F)C[C@@H]2N1	ZINC000618013257	GC	Annotated	Anodyne	
CC(C)CC(=O)N1CCN(C(=O)COC[C@@H]2NC(=O)[C@H]3CCCC[C@H]3N2)CC1	ZINC000618013461	GC	Annotated	Anodyne	
CC(C)CC(=O)N1CCN(C(=O)COC[C@@H]2NC(=O)[C@@H]3CCCC[C@@H]3N2)CC1	ZINC000618013465	GC	Annotated	Anodyne	
CC(C)CC(=O)N1CCN(C(=O)COC[C@@H]2NC(=O)[C@H]3CCCC[C@@H]3N2)CC1	ZINC000618013466	GC	Annotated	Anodyne	
CC(C)CC(=O)N1CCN(C(=O)COC[C@@H]2NC(=O)[C@@H]3CCCC[C@H]3N2)CC1	ZINC000618013467	GC	Annotated	Anodyne	
COc1ccc(CN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@@H]2n2nc(C)cc2C)cc1	ZINC000618013473	GC	Annotated	Anodyne	
COc1ccc(CN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@@H]2n2nc(C)cc2C)cc1	ZINC000618013486	GC	Annotated	Anodyne	
COc1ccc(CN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@H]2n2nc(C)cc2C)cc1	ZINC000618013488	GC	Annotated	Anodyne	
COc1ccc(CN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@H]2n2nc(C)cc2C)cc1	ZINC000618013490	GC	Annotated	Anodyne	
COCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](c1csnn1)N2Cc1ccccc1	ZINC000618014036	GC	Annotated	Anodyne	
COCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](c1csnn1)N2Cc1ccccc1	ZINC000618014037	GC	Annotated	Anodyne	
COCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](c1csnn1)N2Cc1ccccc1	ZINC000618014038	GC	Annotated	Anodyne	
COCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](c1csnn1)N2Cc1ccccc1	ZINC000618014039	GC	Annotated	Anodyne	
O=C1NCN[C@H]2CN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC[C@@H]12	ZINC000618014050	GC	Annotated	Anodyne	
O=C1NCN[C@@H]2CN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC[C@H]12	ZINC000618014051	GC	Annotated	Anodyne	
C[C@@H]1S[C@@H]2N[C@H](Cn3nnn(-c4ccccc4Cl)c3=O)NC(=O)[C@@H]2[C@H]1C	ZINC000618014100	GC	Annotated	Anodyne	
C[C@@H]1S[C@@H]2N[C@H](Cn3nnn(-c4ccccc4Cl)c3=O)NC(=O)[C@H]2[C@@H]1C	ZINC000618014110	GC	Annotated	Anodyne	
C[C@@H]1S[C@@H]2N[C@H](Cn3nnn(-c4ccccc4Cl)c3=O)NC(=O)[C@H]2[C@H]1C	ZINC000618014113	GC	Annotated	Anodyne	
C[C@@H]1S[C@@H]2N[C@H](Cn3nnn(-c4ccccc4Cl)c3=O)NC(=O)[C@@H]2[C@@H]1C	ZINC000618014115	GC	Annotated	Anodyne	
O=C1NCN[C@H]2CN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC[C@H]12	ZINC000618014142	GC	Annotated	Anodyne	
O=C1NCN[C@@H]2CN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC[C@@H]12	ZINC000618014143	GC	Annotated	Anodyne	
CCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](c1cnn(-c3ccccc3)n1)N2CCOC	ZINC000618014200	GC	Annotated	Anodyne	
CCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](c1cnn(-c3ccccc3)n1)N2CCOC	ZINC000618014204	GC	Annotated	Anodyne	
CCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](c1cnn(-c3ccccc3)n1)N2CCOC	ZINC000618014206	GC	Annotated	Anodyne	
CCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](c1cnn(-c3ccccc3)n1)N2CCOC	ZINC000618014207	GC	Annotated	Anodyne	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)=NC(=O)N=2	ZINC000618014624	GC	Annotated	Anodyne	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)=NC(=O)N=2	ZINC000618014625	GC	Annotated	Anodyne	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)=NC(=O)N=2	ZINC000618014626	GC	Annotated	Anodyne	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)=NC(=O)N=2	ZINC000618014627	GC	Annotated	Anodyne	
C[C@H]1[C@H]2C(=O)N[C@H](Cc3nccn3Cc3ccccc3)N[C@H]2S[C@H]1C(N)=O	ZINC000618014740	GC	Annotated	Anodyne	
C[C@H]1[C@H]2C(=O)N[C@@H](Cc3nccn3Cc3ccccc3)N[C@H]2S[C@H]1C(N)=O	ZINC000618014741	GC	Annotated	Anodyne	
C[C@@H]1[C@H](C(N)=O)S[C@@H]2N[C@H](Cc3nccn3Cc3ccccc3)NC(=O)[C@H]21	ZINC000618014742	GC	Annotated	Anodyne	
C[C@@H]1[C@H](C(N)=O)S[C@@H]2N[C@@H](Cc3nccn3Cc3ccccc3)NC(=O)[C@H]21	ZINC000618014743	GC	Annotated	Anodyne	
N[C@@H]1[C@@H](N(CCO)C(=O)/C=C/c2ccco2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000618014930	GC	Annotated	Anodyne	
N[C@H]1[C@@H](N(CCO)C(=O)/C=C/c2ccco2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000618014938	GC	Annotated	Anodyne	
Cc1csc(CNC(=O)CC[C@@H]2C(=O)N[C@@H](N3CCOCC3)N[C@H]2C)n1	ZINC000618015014	GC	Annotated	Anodyne	
Cc1csc(CNC(=O)CC[C@@H]2C(=O)N[C@H](N3CCOCC3)N[C@H]2C)n1	ZINC000618015015	GC	Annotated	Anodyne	
Cc1csc(CNC(=O)CC[C@@H]2C(=O)N[C@@H](N3CCOCC3)N[C@@H]2C)n1	ZINC000618015016	GC	Annotated	Anodyne	
Cc1csc(CNC(=O)CC[C@@H]2C(=O)N[C@H](N3CCOCC3)N[C@@H]2C)n1	ZINC000618015017	GC	Annotated	Anodyne	
O=C1N[C@H](SCCN2C(=O)c3ccccc3S2(=O)=O)N[C@H]2SCC[C@H]12	ZINC000618015599	GC	Annotated	Anodyne	
O=C1N[C@H](SCCN2C(=O)c3ccccc3S2(=O)=O)N[C@H]2SCC[C@@H]12	ZINC000618015600	GC	Annotated	Anodyne	
O=C1N[C@H](SCCN2C(=O)c3ccccc3S2(=O)=O)N[C@@H]2SCC[C@H]12	ZINC000618015601	GC	Annotated	Anodyne	
O=C1N[C@H](SCCN2C(=O)c3ccccc3S2(=O)=O)N[C@@H]2SCC[C@@H]12	ZINC000618015602	GC	Annotated	Anodyne	
COc1ccc(OC)c(N2C[C@H](C)CN3[C@@H]4C(=O)NC(=O)N(C)[C@@H]4N[C@H]23)c1	ZINC000618016472	GC	Annotated	Anodyne	
COc1ccc(OC)c(N2C[C@H](C)CN3[C@@H]4C(=O)NC(=O)N(C)[C@@H]4N[C@@H]23)c1	ZINC000618016473	GC	Annotated	Anodyne	
COc1ccc(OC)c(N2C[C@H](C)CN3[C@@H]4C(=O)NC(=O)N(C)[C@H]4N[C@@H]23)c1	ZINC000618016475	GC	Annotated	Anodyne	
COc1ccc(OC)c(N2C[C@H](C)CN3[C@@H]4C(=O)NC(=O)N(C)[C@H]4N[C@H]23)c1	ZINC000618016476	GC	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000062234778	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	ZINC000062234781	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000062234782	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000062234783	GC	Annotated	Mild	in-man
CC(=O)C1=C(O)C=C2O[C@]34O[C@]3(C(C)=O)C(O)=C(C)C(=O)[C@]4(O)[C@@]2(C)C1=O	ZINC000621430864	GC	Annotated	Mild	 
CC(=O)C1=C(O)C=C2O[C@]34O[C@]3(C(C)=O)C(O)=C(C)C(=O)[C@]4(O)[C@]2(C)C1=O	ZINC000621430865	GC	Annotated	Mild	 
CC(=O)C1=C(O)C=C2O[C@]34O[C@]3(C(C)=O)C(O)=C(C)C(=O)[C@@]4(O)[C@]2(C)C1=O	ZINC000621430866	GC	Annotated	Mild	 
CC(=O)C1=C(O)C=C2O[C@]34O[C@]3(C(C)=O)C(O)=C(C)C(=O)[C@@]4(O)[C@@]2(C)C1=O	ZINC000621430867	GC	Annotated	Mild	 
COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ncccc4C)c(C)cn23)n(C)c1=O	ZINC000621431480	GC	Annotated	Anodyne	 
COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ncccc4C)c(C)cn23)n(C)c1=O	ZINC000621431481	GC	Annotated	Anodyne	 
O=c1[nH]cc([C@@H](CI)OCCBr)c(=O)[nH]1	ZINC000064348934	GC	Annotated	Reactive	
N/C(=N\O)c1ccc(C(=O)CS(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1	ZINC000064416905	GC	Annotated	Mild	
NCCCNC[C@@H](O)[C@@H](O)CNCCC/N=C1/CCCc2ccccc2N1	ZINC000064448620	GC	Annotated	Mild	
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12	ZINC000064453463	GC	Annotated	Anodyne	
C[C@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1	ZINC000064490905	GC	Annotated	Anodyne	
C[C@@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1	ZINC000064502311	GC	Annotated	Anodyne	
CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[C@H](O)[C@H]2CO[C@@H]1O2	ZINC000064513055	GC	Annotated	Anodyne	
CC(C)[C@]12O[C@H]1[C@H](O)[C@@]1(O)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3C[C@@H]3O[C@@]31C2=O	ZINC000064526671	GC	Annotated	Anodyne	
NC(=O)c1nc(C#Cc2ccc(Br)cc2)n(COCCCO)n1	ZINC000064528399	GC	Annotated	Mild	
CS(=O)(=O)c1ncc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cn1	ZINC000064593670	GC	Annotated	Anodyne	
CC(C)Cn1c(CN2CCNC(=O)C2)cnc1S(=O)(=O)C[C@@H]1CCCO1	ZINC000064609589	GC	Annotated	Anodyne	 
CC(C)Cn1c(CN2CCNC(=O)C2)cnc1S(=O)(=O)C[C@H]1CCCO1	ZINC000064609590	GC	Annotated	Anodyne	 
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C/N2c3cc(O)c(O)cc3C[C@H]2C(=O)O)=C1	ZINC000064622547	GC	Annotated	Clean	in-vitro
Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)n([C@@H](C)C(N)=O)c1=O	ZINC000064726137	GC	Annotated	Anodyne	
CC(=O)OCON[N+](=O)N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O	ZINC000647523650	GC	Annotated	Anodyne	
O=C(CO)NC[C@H]1CN(c2ccc(C3CCS(=O)CC3)c(F)c2)C(=O)O1	ZINC000006525214	GC	Annotated	Anodyne	
CC(=O)NCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1	ZINC000006732921	GC	Annotated	Anodyne	 
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC(=O)O)c21	ZINC000006761341	GC	Annotated	Anodyne	 
CN(C)c1cccc(C(=O)N2CCCN(c3cc(=O)n(C)c(=O)n3C)CC2)c1	ZINC000065024284	GC	Annotated	Anodyne	 
CN1CCN(C(=O)c2cnn3c(=O)cc(-c4ccc5c(c4)OCCO5)[nH]c23)CC1	ZINC000653663516	GC	Annotated	Anodyne	
O=C(c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12)N1CCOCC1	ZINC000653663524	GC	Annotated	Anodyne	
CN1C[C@@H]2C[C@H](C1)CN2c1nc(-c2cnc(N)nc2)cc(N2C[C@@H]3C[C@H]2CO3)n1	ZINC000653671250	GC	Annotated	Anodyne	
N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	ZINC000653689395	GC	Annotated	Reactive	
N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	ZINC000653689396	GC	Annotated	Reactive	
CC(C)[C@@H](N)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@H]12	ZINC000653693463	GC	Annotated	Anodyne	
O=C(O)CCNc1nc(N2CCN(c3ccccn3)CC2)cc(-n2nccn2)n1	ZINC000653694247	GC	Annotated	Anodyne	
CC(C)[C@@H](N)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@H](c3ccccc3)O[C@H]12	ZINC000653707812	GC	Annotated	Anodyne	
NC(=O)CN1c2ccc([N+](=O)[O-])cc2C(=O)N(Cc2ccccc2)[C@H]1C(N)=O	ZINC000653711613	GC	Annotated	Bother	
NC(=O)CN1c2ccc([N+](=O)[O-])cc2C(=O)N(Cc2ccccc2)[C@@H]1C(N)=O	ZINC000653711615	GC	Annotated	Bother	
NS(=O)(=O)c1ccccc1NC1=c2cc(OC(F)(F)F)ccc2=NC1=O	ZINC000653733738	GC	Annotated	Anodyne	
NS(=O)(=O)c1cccc(NC2=c3cc(OC(F)(F)F)ccc3=NC2=O)c1	ZINC000653733790	GC	Annotated	Anodyne	
COC[C@H]1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653735689	GC	Annotated	Anodyne	
COC[C@H]1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653735690	GC	Annotated	Anodyne	
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Br)n4[C@@H]3C[C@]21O	ZINC000653735981	GC	Annotated	Anodyne	
CC1(C)[C@@H]2C[C@@H]3OC(=O)[C@@]45C[C@H](CC[C@H]4[C@]34[C@@H](O2)O[C@@H](O)[C@H]14)[C@](C)(O)C5=O	ZINC000653737414	GC	Annotated	Anodyne	
COC[C@@H]1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653737670	GC	Annotated	Anodyne	
COC[C@@H]1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653737671	GC	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000653738878	GC	Annotated	Mild	
C=C1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000653738879	GC	Annotated	Mild	
CC(=O)c1cc2n(c1Br)[C@@H]1C[C@]3(O)[C@@H](NC(=O)N3C)[C@@H]1NC2=O	ZINC000653739272	GC	Annotated	Anodyne	
O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1	ZINC000653793673	GC	Annotated	Bother	
O=S(=O)(c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1)N1CCOCC1	ZINC000653796602	GC	Annotated	Mild	
COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3C[C@H]4CC[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	ZINC000653797808	GC	Annotated	Mild	
CN1CCN(S(=O)(=O)c2ccc(N/N=C/c3ccc(O)c(O)c3)nc2)CC1	ZINC000653799399	GC	Annotated	Mild	
NCCCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)CC(=O)N3)CC1	ZINC000653851546	GC	Annotated	Anodyne	
CCOC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@H]1[C@@]23O)NC(C)=O	ZINC000653864096	GC	Annotated	Anodyne	
CCOC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@@H]1[C@@]23O)NC(C)=O	ZINC000653864097	GC	Annotated	Anodyne	
COC(=O)[C@H](CC(C)C)NC(=O)CNc1nc(NC(C)=O)[nH]c2ncnc1-2	ZINC000653878496	GC	Annotated	Anodyne	
COC(=O)[C@H](CCSC)NC(=O)CNc1nc(NC(C)=O)[nH]c2ncnc1-2	ZINC000653878828	GC	Annotated	Anodyne	
COC(=O)[C@H](CCS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@H]1[C@@]23O)NC(C)=O	ZINC000653887146	GC	Annotated	Anodyne	
COC(=O)[C@H](CCS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@@H]1[C@@]23O)NC(C)=O	ZINC000653887147	GC	Annotated	Anodyne	
COc1ccc([C@H]2SCC(=O)N2NC(=O)c2nccnc2N)cc1OC	ZINC000653918472	GC	Annotated	Anodyne	
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@]2(CO)C[C@@H]1OC(=O)CC(C)C	ZINC000065748758	GC	Annotated	Anodyne	in-man
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@]31CO1	ZINC000065748759	GC	Annotated	Anodyne	in-man
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	ZINC000065748761	GC	Annotated	Anodyne	in-man
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	ZINC000065748763	GC	Annotated	Anodyne	in-man
N[C@H]1CN(c2cc(N3CCc4nocc4C3)ncn2)C[C@@H]1N1CCCCC1=O	ZINC000066078726	GC	Annotated	Anodyne	
CONC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Cl)cc21	ZINC000066079661	GC	Annotated	Mild	
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO	ZINC000066112219	GC	Annotated	Mild	
COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)NC3=N1	ZINC000066112554	GC	Annotated	Anodyne	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCN(CCO)CC3)c2c1C#N	ZINC000066156640	GC	Annotated	Mild	
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2cccc(N)c2)cc1)C(=O)NO	ZINC000066156818	GC	Annotated	Mild	
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2N)cc1)C(=O)NO	ZINC000066251339	GC	Annotated	Mild	
C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO	ZINC000066251340	GC	Annotated	Mild	
C[C@@H](O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO	ZINC000066251341	GC	Annotated	Mild	
C[C@H](O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO	ZINC000066251342	GC	Annotated	Mild	
NC(=O)c1nc(-c2n[nH]nc2-c2ccccc2C(F)(F)F)n(COCCO)n1	ZINC000066252390	GC	Annotated	Anodyne	
NC(=O)c1nc(-c2n[nH]nc2-c2cccc(C(F)(F)F)c2)n(COCCO)n1	ZINC000066252391	GC	Annotated	Anodyne	
NC(=O)c1nc(-c2n[nH]nc2-c2ccc(C(F)(F)F)cc2)n(COCCO)n1	ZINC000066252392	GC	Annotated	Anodyne	
CC(=O)OC[C@@H]1C=C(OC(C)=O)C(=O)[C@@H](OCC(=O)NCc2ccccc2)O1	ZINC000066259153	GC	Annotated	Mild	
COCCS(=O)(=O)c1ncc(CN2CCNC(=O)C2)n1Cc1ccccc1	ZINC000067675214	GC	Annotated	Anodyne	 
C[C@H](O)[C@@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@H]12	ZINC000069482424	GC	Annotated	Anodyne	in-vitro biogenic
C=C1C2=CC(=O)[C@@](C)(C[C@@H]3O[C@](O)([C@@H](C)CC)[C@@](C)(C(=O)O)[C@H]3[C@H](O)[C@H]1O)O2	ZINC000069482447	GC	Annotated	Mild	in-vitro biogenic
COc1cc([C@H]2OC[C@](O)(C[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@]2(O)CO)ccc1O	ZINC000070454312	GC	Annotated	Anodyne	in-vitro biogenic
CC(C)[C@@]12O[C@@H]1[C@]13O[C@H]1C[C@H]1C4=C(CC[C@@]1(C)[C@@]3(O)[C@H](O)[C@@H]2O)C(=O)OC4	ZINC000070454476	GC	Annotated	Anodyne	in-vitro biogenic
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34NCC[C@]32CC(=O)C(OC)=C4OC)[C@@H]1O	ZINC000070454744	GC	Annotated	Reactive	in-vitro biogenic
C[C@H](CC[C@H]1[C@H](C)C[C@H](O)CC1(C)C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070455063	GC	Annotated	Anodyne	in-vitro biogenic
C[C@@H](O)CC[C@H]1[C@H](C)C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000070455065	GC	Annotated	Anodyne	in-vitro biogenic
COc1cc(C(O)(O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O	ZINC000070455444	GC	Annotated	Anodyne	in-vitro biogenic
COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000070463053	GC	Annotated	Anodyne	
N=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1	ZINC000070463292	GC	Annotated	Anodyne	
COCCOCCOCCOCCOCCOC(=O)N1CC[N+](C)(C)CC1	ZINC000071281510	GC	Annotated	Bother	
O=c1c2ccccc2oc2cc(OC[C@H](O)CN(CCO)CCO)cc(O)c12	ZINC000071294499	GC	Annotated	Bother	
O=c1c2ccccc2oc2cc(OC[C@@H](O)CN(CCO)CCO)cc(O)c12	ZINC000071294500	GC	Annotated	Bother	
COCCOCCOCCOCCOCCOC(=O)NCC[N+](C)(C)C	ZINC000071295266	GC	Annotated	Bother	
Cc1ccc(S(=O)(=O)N(C)c2nnc(S(=O)(=O)N(C)C)s2)cc1	ZINC000071295529	GC	Annotated	Anodyne	
N#Cc1cnc2ccc(-c3cnc(N)c(S(=O)(=O)N4CCOCC4)c3)cn12	ZINC000071330279	GC	Annotated	Mild	
CN(C)CCc1cn(CCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O	ZINC000071335233	GC	Annotated	Mild	
O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1F	ZINC000071341078	GC	Annotated	Anodyne	
O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O)cc3C[C@@H]2C(=O)O)C[C@@H](C(=O)O)N1	ZINC000071756651	GC	Annotated	Mild	in-man endogenous
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H](N)Cc2cnc[nH]2)Cc2c1[nH]c1ccccc21	ZINC000072105475	GC	Annotated	Reactive	
CSCC[C@H](N)C(=O)NNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1	ZINC000072107008	GC	Annotated	Reactive	
COC[C@H]1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)[C@]52[C@@H]3CC[C@@H]14	ZINC000072108444	GC	Annotated	Anodyne	
C[C@@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	ZINC000072140848	GC	Annotated	Reactive	
C[C@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	ZINC000072140849	GC	Annotated	Reactive	
C[C@@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@H]2C(=O)O1	ZINC000072140850	GC	Annotated	Reactive	
C[C@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@H]2C(=O)O1	ZINC000072140851	GC	Annotated	Reactive	
CN(CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O)S(C)(=O)=O	ZINC000072170804	GC	Annotated	Anodyne	
CN(CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O)S(C)(=O)=O	ZINC000072170805	GC	Annotated	Anodyne	
CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1O	ZINC000072175341	GC	Annotated	Anodyne	
Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)O)c(Cl)c32)ccc1=O	ZINC000072178960	GC	Annotated	Reactive	
CCOC(=O)c1cnn(-c2nc(-c3ccccc3O)c(C#N)c(=O)n2C)c1N	ZINC000072184051	GC	Annotated	Mild	
CCOC(=O)c1cnn(-c2nc(-c3cccc(O)c3O)c(C#N)c(=O)n2C)c1N	ZINC000072184052	GC	Annotated	Mild	
O=C1CN(C(=O)Nc2cccc(Cl)c2N2CCOCC2)CCN1CCO	ZINC000072306206	GC	Annotated	Anodyne	 
CC(=O)c1cc2ncc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)cc2[nH]1	ZINC000072323390	GC	Annotated	Anodyne	 
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCCN1CCOCC1	ZINC000072323517	GC	Annotated	Mild	 
CCS(=O)(=O)N1C[C@@H](C(=O)NC(C)C)[C@@]2(Cc3ccccc3C(=O)N2)C1	ZINC000072334464	GC	Annotated	Anodyne	 
CCCN1CCN(S(=O)(=O)c2ccccc2OC)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000072409100	GC	Annotated	Anodyne	 
CCNC(=O)N1CCN(Cc2nc3ccccc3[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000072412504	GC	Annotated	Anodyne	 
CCN(CC)C(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000072425943	GC	Annotated	Anodyne	 
C[C@H](Cn1ncc(C#N)n1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O	ZINC000073158093	GC	Annotated	Mild	
C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(CC(F)F)nnc3cc2c1=O	ZINC000073164828	GC	Annotated	Bother	
CCCn1c(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)n[nH]c1=O	ZINC000073197756	GC	Annotated	Anodyne	
Nc1nc(N2CCN(C(=O)C(Cl)Cl)CC2)nc2nc(-c3ccco3)nn12	ZINC000073198883	GC	Annotated	Reactive	
CS(=O)(=O)Nn1c(O)nc2cc(C(F)(F)F)c(-n3ccnc3)cc2c1=O	ZINC000073220327	GC	Annotated	Anodyne	
CS(=O)(=O)Nn1c(O)nc2cc(C(F)(F)F)c(-n3cnnc3)cc2c1=O	ZINC000073220410	GC	Annotated	Anodyne	
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCS(=O)(=O)O)c3)cc21	ZINC000073313034	GC	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C	ZINC000007998270	GC	Annotated	Anodyne	 
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@H]12	ZINC000007998612	GC	Annotated	Reactive	
O=C1C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12	ZINC000007998718	GC	Annotated	Anodyne	
CCN1CCN(S(=O)(=O)N2CCc3ccccc3C2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077487754	GC	Annotated	Anodyne	 
CC(C)C(=O)N1CCN(C(=O)c2cc(C(C)C)no2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077505920	GC	Annotated	Anodyne	 
CN(C)C(=O)N1CCN(Cc2nc3ccccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077553715	GC	Annotated	Anodyne	 
O=C(N[C@@H](c1nnn[nH]1)C1CC1)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	ZINC000078975923	GC	Annotated	Anodyne	 
O=C(N[C@H](c1nnn[nH]1)C1CC1)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	ZINC000078975927	GC	Annotated	Anodyne	 
O=C(N[C@@H](c1nnn[nH]1)C1CC1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	ZINC000078975934	GC	Annotated	Anodyne	 
O=C(N[C@H](c1nnn[nH]1)C1CC1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	ZINC000078975937	GC	Annotated	Anodyne	 
O=C(NC[C@H](O)CN1CCCC1=O)[C@H](c1ccccc1)N1CCSCC1	ZINC000078995066	GC	Annotated	Anodyne	 
O=C(NC[C@H](O)CN1CCCC1=O)[C@@H](c1ccccc1)N1CCSCC1	ZINC000078995073	GC	Annotated	Anodyne	 
O=C(NC[C@@H](O)CN1CCCC1=O)[C@H](c1ccccc1)N1CCSCC1	ZINC000078995078	GC	Annotated	Anodyne	 
O=C(NC[C@@H](O)CN1CCCC1=O)[C@@H](c1ccccc1)N1CCSCC1	ZINC000078995087	GC	Annotated	Anodyne	 
Cc1cc2c(cc1Cl)S[C@H](c1c(O)[nH]c(=O)[nH]c1=O)NS2(=O)=O	ZINC000080847724	GC	Annotated	Anodyne	
CCc1nc(C(=O)N2CCC[C@H](C(=O)OCCN(CCN)CCO)C2)cs1	ZINC000082069374	GC	Annotated	Anodyne	
CCc1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(CCN)CCO)C2)cs1	ZINC000082069375	GC	Annotated	Anodyne	
CCc1nc(C(=O)N[C@H](C(=O)OCCN(CCN)CCO)C(C)C)cs1	ZINC000082070016	GC	Annotated	Anodyne	
CCc1nc(C(=O)N[C@@H](C(=O)OCCN(CCN)CCO)C(C)C)cs1	ZINC000082070017	GC	Annotated	Anodyne	
CCc1nc(C(=O)N[C@@H](C)C(=O)OCCOCCN2CCNCC2)cs1	ZINC000082070704	GC	Annotated	Anodyne	
CCc1nc(C(=O)N[C@H](C)C(=O)OCCOCCN2CCNCC2)cs1	ZINC000082070705	GC	Annotated	Anodyne	
NCCN(CCO)CCOC(=O)CNC(=O)c1csc(-c2ccccc2)n1	ZINC000082071880	GC	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)NCC(=O)OCCN(CCN)CCO)co2)cc1	ZINC000082071929	GC	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)NCC(=O)OCCN(CCN)CCO)co1	ZINC000082071954	GC	Annotated	Anodyne	
CCc1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN(CCN)CCO)cs1	ZINC000082072825	GC	Annotated	Anodyne	
CCc1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(CCN)CCO)cs1	ZINC000082072826	GC	Annotated	Anodyne	
CCc1nc(C(=O)N(C)CC(=O)OCCOCCN2CCNCC2)cs1	ZINC000082073933	GC	Annotated	Anodyne	
C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(CCN)CCO	ZINC000082082981	GC	Annotated	Anodyne	
C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(CCN)CCO	ZINC000082082983	GC	Annotated	Anodyne	
CN1CCN(CCCNC(=O)CNC(=O)c2coc(-c3cccs3)n2)CC1	ZINC000082084888	GC	Annotated	Anodyne	
CN(CC(=O)OCCN(CCN)CCO)C(=O)c1coc(-c2cccs2)n1	ZINC000082085655	GC	Annotated	Anodyne	
CN(CC(=O)N1CCCNCC1)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085708	GC	Annotated	Anodyne	
CC(=O)NCSC[C@@H](CO)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082089309	GC	Annotated	Anodyne	
CC(=O)NCSC[C@H](CO)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082089311	GC	Annotated	Anodyne	
CC(=O)N1CCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccco3)n2)CC1	ZINC000082141982	GC	Annotated	Anodyne	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccco3)n2)C1	ZINC000082141985	GC	Annotated	Anodyne	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccco3)n2)C1	ZINC000082141986	GC	Annotated	Anodyne	
Cc1ccccc1-n1c(C)nc2c(OCC(=O)NNC(=O)NN)cccc2c1=O	ZINC000082158188	GC	Annotated	Reactive	
CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H]3CCSC3=O)n2)CC1	ZINC000082203596	GC	Annotated	Anodyne	
CCOC(=O)CN1CCN(c2ncc(C)c(N[C@H]3CCSC3=O)n2)CC1	ZINC000082203597	GC	Annotated	Anodyne	
CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)C(=O)OCC)n2)CC1	ZINC000082204187	GC	Annotated	Anodyne	
CCOC(=O)CCNc1nc(N2CCN(CC(=O)OCC)CC2)ncc1C	ZINC000082204190	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)CCN2	ZINC000082204474	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)CCN2	ZINC000082204651	GC	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2	ZINC000082204875	GC	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205470	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205567	GC	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205569	GC	Annotated	Mild	
COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205976	GC	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205979	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205985	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206748	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206751	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206753	GC	Annotated	Anodyne	
CC(C)[C@@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3ccc(F)cc3)c2=O)N1	ZINC000082206878	GC	Annotated	Anodyne	
CC(C)[C@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3ccc(F)cc3)c2=O)N1	ZINC000082206880	GC	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@@H](C)N2	ZINC000082206978	GC	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](C)N2	ZINC000082206980	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@@H](C)N2	ZINC000082207052	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](C)N2	ZINC000082207054	GC	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(CCOC)c2=O)N1	ZINC000082208148	GC	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(CCOC)c2=O)N1	ZINC000082208150	GC	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)CN)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082209196	GC	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2	ZINC000082209945	GC	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209947	GC	Annotated	Anodyne	
CC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210019	GC	Annotated	Anodyne	
CC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210022	GC	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210238	GC	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210240	GC	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CCN)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210249	GC	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CCN)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210251	GC	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210270	GC	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210274	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082210489	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210544	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210545	GC	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210546	GC	Annotated	Mild	
C=CCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210553	GC	Annotated	Mild	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210559	GC	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210562	GC	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210834	GC	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210835	GC	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210845	GC	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210847	GC	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3ccccc3)c(=O)n(CCN3CCOCC3)c(=O)n21	ZINC000082210920	GC	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3ccccc3)c(=O)n(CCN3CCOCC3)c(=O)n21	ZINC000082210923	GC	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3ccoc3)c(=O)n(CCN3CCOCC3)c(=O)n21	ZINC000082210948	GC	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3ccoc3)c(=O)n(CCN3CCOCC3)c(=O)n21	ZINC000082210949	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](C)CN2	ZINC000082212060	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](C)CN2	ZINC000082212062	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@H](C)CN2	ZINC000082212451	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@@H](C)CN2	ZINC000082212454	GC	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)CCN2	ZINC000082212967	GC	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082224134	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082224220	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082224221	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082224230	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082224231	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082224245	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082224247	GC	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082224249	GC	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N(C[C@@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O	ZINC000082231420	GC	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N(C[C@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O	ZINC000082231421	GC	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N(C[C@H](C)O)C[C@H](C)O)ccc2[nH]c1=O	ZINC000082231422	GC	Annotated	Anodyne	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235439	GC	Annotated	Anodyne	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235440	GC	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235517	GC	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235518	GC	Annotated	Anodyne	
CCOc1cc2c(c(OCC)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000084596482	GC	Annotated	Anodyne	
COc1ccc(Cc2nnc(N/N=C3\C(=O)Nc4ccccc43)n(N)c2=O)cc1	ZINC000084603673	GC	Annotated	Mild	
O=c1ccn(Cc2cn(CCCCC(F)(F)P(=O)(O)O)nn2)c(=O)[nH]1	ZINC000084670188	GC	Annotated	Anodyne	
O=C1CN(C(=O)c2cc(Cc3nnc(O)c4c3NCCC4)ccc2F)CCN1	ZINC000084687546	GC	Annotated	Anodyne	
C[C@H](N)C(=O)OCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	ZINC000084690747	GC	Annotated	Anodyne	
CO[C@H]1C[C@@H]2N3Cc4cc5c(cc4[C@@]2([C@H](O)C3)[C@@H](O)[C@@H]1Br)OCO5	ZINC000084731844	GC	Annotated	Reactive	
O=C1C[C@@H](c2ccccc2Br)C(=O)N1CN1CCN(CCO)CC1	ZINC000084733462	GC	Annotated	Anodyne	
CO[C@H]1C[C@@H]2N3Cc4cc5c(cc4[C@@]2([C@H](O)C3)[C@@H](Br)[C@@H]1O)OCO5	ZINC000084741238	GC	Annotated	Reactive	
Cn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1C(N)=O	ZINC000084741437	GC	Annotated	Anodyne	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](OC(C)=O)[C@H]3O	ZINC000084759289	GC	Annotated	Mild	
CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC3CC3)C(=O)N2C1=O	ZINC000008679845	GC	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cccc2ccccc12	ZINC000008679928	GC	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1	ZINC000008679939	GC	Annotated	Anodyne	
CC1(C(=O)N2C[C@@]3(CC(c4ccccc4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1	ZINC000008691375	GC	Annotated	Anodyne	 
CNCc1c(OC)cc2c(c1O)C(=O)c1c(cc(OC)c(O)c1C(O)O)C2=O	ZINC000085486902	GC	Annotated	Clean	in-vitro biogenic
CC(=O)OC[C@](O)(OC(C)=O)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@]2(C)[C@H]1O	ZINC000085493368	GC	Annotated	Anodyne	in-vitro biogenic
C[C@@H](CO)[C@]12O[C@H]1[C@H](C)[C@@]13O[C@@]14CCC1=C(COC1=O)[C@@H]4C[C@@H]1O[C@@]13[C@@H]2O	ZINC000085508846	GC	Annotated	Anodyne	in-vitro biogenic
CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O	ZINC000085510590	GC	Annotated	Anodyne	in-vitro biogenic
COc1cc2c(cc1C(=O)O[C@H]1C[C@@H](O)[C@H](O)[C@H](CO)O1)C=CC(C)(C)O2	ZINC000085511909	GC	Annotated	Anodyne	in-vitro biogenic
C=C1[C@@H]2C[C@H](OC=O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000085532084	GC	Annotated	Mild	in-vitro biogenic
CC(C)(O)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@H]1O[C@]13[C@@H]2O	ZINC000085541368	GC	Annotated	Anodyne	in-vitro biogenic
CC(=O)OC[C@@]12[C@@H](C=C(C)[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000085563891	GC	Annotated	Anodyne	in-man
CC(C)CCc1ccc2ncc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]2c1	ZINC000085569278	GC	Annotated	Anodyne	in-vitro biogenic
O=C(Oc1cnc2cccc[c-]12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCc1ccccc1	ZINC000085569297	GC	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)[C@@](C)(O)CCl)C(=C)[C@H]1C[C@H](O)[C@@]3(CO3)[C@@H]12	ZINC000085689662	GC	Annotated	Reactive	 
C[C@@]12C[C@@]34C=C[C@]5(OO3)C(=O)c3c(O)cccc3C(=O)C5=C(O4)C(O)(O)[C@@H]1O2	ZINC000085732735	GC	Annotated	Reactive	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000085799955	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000085799957	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000085799958	GC	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000085799959	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12COC(=O)[C@](C)([C@@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	ZINC000085800081	GC	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]12COC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)C2	ZINC000085800089	GC	Annotated	Mild	in-man
CC(=O)OC[C@@]12[C@H](O)[C@H](O)C(C)=C[C@H]1O[C@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@]12CO2	ZINC000085849777	GC	Annotated	Anodyne	in-man
CC(=O)OC[C@]12[C@H](C=C(C)[C@@H](O)[C@H]1O)O[C@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@]12CO2	ZINC000085849781	GC	Annotated	Anodyne	in-man
CC(=O)OC[C@]12[C@H](O)[C@H](O)C(C)=C[C@H]1O[C@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@]12CO2	ZINC000085849783	GC	Annotated	Anodyne	in-man
CC(=O)OC[C@@]12[C@H](C=C(C)[C@@H](O)[C@H]1O)O[C@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@]12CO2	ZINC000085849786	GC	Annotated	Anodyne	in-man
CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000085877432	GC	Annotated	Anodyne	in-man
CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000085877437	GC	Annotated	Anodyne	in-man
CCOC(=S)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000085877564	GC	Annotated	Anodyne	in-man
CCOC(=S)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000085877573	GC	Annotated	Anodyne	in-man
C=C(C)C(=O)O[C@@H]1/C=C(\C=O)[C@H](OC)CC[C@@]2(CO2)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000085942006	GC	Annotated	Reactive	 
C/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)O[C@H]3[C@H]3OC(=O)[C@@H](CO)[C@H]3[C@H](O)[C@]23O[C@]13C	ZINC000085964347	GC	Annotated	Anodyne	 
C=C(C)CN1C(=O)[C@H](O[S@@](=O)O)S/C1=N\N=C1/SCC(=O)N1C	ZINC000087613167	GC	Annotated	Mild	
C=C(C)CN1C(=O)[C@@H](O[S@@](=O)O)S/C1=N\N=C1/SCC(=O)N1C	ZINC000087613168	GC	Annotated	Mild	
CC(C)[C@]1(O)[C@H](O)[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@H]2C[C@@H]2O[C@@]23[C@@H]1O	ZINC000089456059	GC	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H](CN2CCOCC2)OP(=O)(O)O)cc1	ZINC000089456192	GC	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H](CN2CCOCC2)OP(=O)(O)O)cc1	ZINC000089456195	GC	Annotated	Anodyne	
Nc1c(O)nc(O)nc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000009120655	GC	Annotated	Bother	 
Nc1nc(CNS(=O)(=O)c2ccccc2)nn1S(=O)(=O)c1ccccc1	ZINC000009407363	GC	Annotated	Anodyne	 
CCOC(=O)Cn1c(=O)n(-c2cccc(OC)c2)c2nc(C)nc(C(N)=O)c21	ZINC000009835442	GC	Annotated	Anodyne	 
CC(C)(O)CN(C1CCOCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000095461988	GC	Annotated	Anodyne	 
C=C[C@@]12COC(=O)C(=C)[C@H]1[C@@H](O)[C@H](C(=C)C(C)=O)[C@@H](OC(=O)C(=C)CO)C2	ZINC000095486037	GC	Annotated	Mild	in-vitro biogenic
C=C(CO)[C@H](C)O[C@H]1C[C@]23O[C@@]2(O)CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]12)CO[C@H]3O	ZINC000095486038	GC	Annotated	Mild	in-vitro biogenic
C=C[C@]12[C@H](CC)OC(=O)C(=C)[C@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)CCO)[C@@H]2O	ZINC000095486103	GC	Annotated	Mild	in-vitro biogenic
CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)c2o1	ZINC000095486260	GC	Annotated	Anodyne	in-vitro biogenic
C=C[C@H]1COC(=O)[C@H](C=O)C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](OC(=O)C(=C)CO)C1	ZINC000095486291	GC	Annotated	Mild	in-vitro biogenic
COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(F)c1	ZINC000095557187	GC	Annotated	Bother	
CCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1	ZINC000095557618	GC	Annotated	Mild	
O=S1(=O)OCCOS(=O)(=O)C1S(=O)(=O)c1cccc2ccccc12	ZINC000095558378	GC	Annotated	Mild	
O=S1(=O)OCCOS(=O)(=O)C1S(=O)(=O)c1ccc2ccccc2c1	ZINC000095558379	GC	Annotated	Mild	
COC(=O)[C@@H](O)[C@](C)(O)Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O	ZINC000095563307	GC	Annotated	Clean	
COC(=O)[C@@H](O)[C@@](C)(O)Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O	ZINC000095563308	GC	Annotated	Clean	
COC(=O)[C@H](O)[C@](C)(O)Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O	ZINC000095563309	GC	Annotated	Clean	
COC(=O)[C@H](O)[C@@](C)(O)Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O	ZINC000095563310	GC	Annotated	Clean	
CC(=O)OC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1	ZINC000095573001	GC	Annotated	Anodyne	
N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O	ZINC000095575483	GC	Annotated	Anodyne	
CC(=O)n1nc(NC(=O)c2ccccc2)c2c1CN(S(=O)(=O)N(C)C)C2	ZINC000095575554	GC	Annotated	Anodyne	
O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(Cn5cnnn5)nc4)ccc3N12	ZINC000095582273	GC	Annotated	Anodyne	
N#Cc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	ZINC000095593772	GC	Annotated	Mild	
CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccccc1	ZINC000095599093	GC	Annotated	Anodyne	 
CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccccc1	ZINC000095599094	GC	Annotated	Anodyne	 
O=C(NC1CCCCC1)N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095599878	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095600135	GC	Annotated	Anodyne	 
COC(=O)C1CCN([C@@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1	ZINC000095600398	GC	Annotated	Bother	 
COC(=O)C1CCN([C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1	ZINC000095600399	GC	Annotated	Bother	 
COCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1	ZINC000095600592	GC	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1	ZINC000095600667	GC	Annotated	Anodyne	
COCCCN1C(=O)[C@@H](CC(=O)NC2CC2)CC(C(=O)N2CCOCC2)=C1C	ZINC000095604647	GC	Annotated	Anodyne	 
COCCCN1C(=O)[C@H](CC(=O)NC2CC2)CC(C(=O)N2CCOCC2)=C1C	ZINC000095604648	GC	Annotated	Anodyne	 
CO/C(S)=N/Cc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000095620042	GC	Annotated	Mild	in-man
COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095660985	GC	Annotated	Anodyne	 
COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095661047	GC	Annotated	Anodyne	 
COCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccncc1	ZINC000095661356	GC	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1cccnc1)C2	ZINC000095662268	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1	ZINC000095662385	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]1O2	ZINC000095662538	GC	Annotated	Anodyne	
COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095662978	GC	Annotated	Anodyne	 
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095663410	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)CN1CCOCC1)C2	ZINC000095663460	GC	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095663557	GC	Annotated	Anodyne	
CCS(=O)(=O)N1CC2(CN[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1	ZINC000095663584	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095663892	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095664176	GC	Annotated	Anodyne	 
N#C[C@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)CN1CCOCC1	ZINC000095664652	GC	Annotated	Mild	
COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1cccnc1)C2	ZINC000095668300	GC	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1cccnc1)C2	ZINC000095668303	GC	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1cccnc1)C2	ZINC000095668305	GC	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Cc1ccccn1)C2	ZINC000095668694	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095668762	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095668764	GC	Annotated	Anodyne	 
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095668766	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095668767	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095668770	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1	ZINC000095668774	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095675120	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095675121	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095675122	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095675123	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095675533	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095675534	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095675535	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095675536	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095675537	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095675538	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095675539	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675578	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675579	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675580	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675581	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675582	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675583	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675584	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675585	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095676012	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095676013	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095676014	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095676015	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095676016	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095676017	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1	ZINC000095676018	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1	ZINC000095676019	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1	ZINC000095676020	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1	ZINC000095676021	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1	ZINC000095676022	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1	ZINC000095676023	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1	ZINC000095676024	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1	ZINC000095676025	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095676071	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095676072	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095676073	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095676074	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095676075	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095676076	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095676077	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095676078	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095676103	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095676104	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095676105	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095676106	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095676107	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095676108	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095676109	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095676110	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1	ZINC000095676149	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NC1CCCCC1	ZINC000095676150	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1	ZINC000095676151	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NC1CCCCC1	ZINC000095676152	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1	ZINC000095676153	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NC1CCCCC1	ZINC000095676154	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1	ZINC000095676155	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NC1CCCCC1	ZINC000095676156	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095676222	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095676223	GC	Annotated	Anodyne	 
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095676224	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095676225	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095676226	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095676227	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095676228	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095676229	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccncc1	ZINC000095676269	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1	ZINC000095676270	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccncc1	ZINC000095676271	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccncc1	ZINC000095676273	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1	ZINC000095676275	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1	ZINC000095676277	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccncc1	ZINC000095676278	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1	ZINC000095676279	GC	Annotated	Anodyne	 
CCS(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO	ZINC000095676478	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO	ZINC000095676479	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO	ZINC000095676481	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(F)cc2)O[C@H]1CO	ZINC000095676490	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(F)cc2)O[C@@H]1CO	ZINC000095676492	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(F)cc2)O[C@H]1CO	ZINC000095676494	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(F)cc2)O[C@@H]1CO	ZINC000095676495	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO	ZINC000095676574	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@@H]1CO	ZINC000095676576	GC	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095677053	GC	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095677055	GC	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095677058	GC	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095677060	GC	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095677062	GC	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1cccc(F)c1	ZINC000095677064	GC	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095677065	GC	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1cccc(F)c1	ZINC000095677067	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095677593	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095677594	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095677595	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095677596	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095677597	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095677598	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095677599	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095677600	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095677787	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095677789	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095677792	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095677793	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095677794	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095677795	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095677796	GC	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095677797	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN(C)C)[C@H](CO)O1	ZINC000095678130	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O1	ZINC000095678132	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@H]1C=C[C@@H](NC(=O)CN(C)C)[C@H](CO)O1	ZINC000095678135	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@@H]1C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O1	ZINC000095678137	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@@H]1C=C[C@H](NC(=O)CN(C)C)[C@H](CO)O1	ZINC000095678139	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@H]1C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1	ZINC000095678141	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(=O)CN(C)C)[C@H](CO)O1	ZINC000095678142	GC	Annotated	Anodyne	
COc1ccccc1CNC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1	ZINC000095678143	GC	Annotated	Anodyne	
CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095678161	GC	Annotated	Anodyne	
CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095678162	GC	Annotated	Anodyne	
CCS(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095678164	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	ZINC000095678415	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1	ZINC000095678417	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	ZINC000095678419	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1	ZINC000095678421	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	ZINC000095678424	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1	ZINC000095678426	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	ZINC000095678427	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1	ZINC000095678429	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095678440	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095678442	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095678444	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095678445	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095678446	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095678447	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095678448	GC	Annotated	Anodyne	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2	ZINC000095711013	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2	ZINC000095711015	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2	ZINC000095711017	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2	ZINC000095711019	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2	ZINC000095711021	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O2	ZINC000095711024	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O2	ZINC000095711026	GC	Annotated	Mild	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2	ZINC000095711027	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095727321	GC	Annotated	Mild	
CNC[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095727324	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095727327	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095727330	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095727333	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095727336	GC	Annotated	Mild	
CNC[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095727339	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095732253	GC	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095732540	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095732577	GC	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095732703	GC	Annotated	Mild	
CNC[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095732942	GC	Annotated	Mild	
CNC[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095733000	GC	Annotated	Mild	
N=C1NC(=O)/C(=C/c2c[nH]c(=O)c(-c3ccc(S(N)(=O)=O)cc3)c2)S1	ZINC000095755620	GC	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC1=c2ccccc2=NC1	ZINC000095757902	GC	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCN(CC(=O)O)C(=O)[C@H]1CC1=c2ccccc2=NC1	ZINC000095757904	GC	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CC(=O)N(CC(=O)O)C[C@@H]1CC1=c2ccccc2=NC1	ZINC000095757956	GC	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CC(=O)N(CC(=O)O)C[C@H]1CC1=c2ccccc2=NC1	ZINC000095757958	GC	Annotated	Anodyne	 
CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1ccc(O)cc1	ZINC000095784409	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095794076	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095794150	GC	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Cc1ccccn1)C2	ZINC000095794167	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095794203	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095794205	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095794248	GC	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)Cc1ccccn1)C2	ZINC000095794252	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1	ZINC000095794392	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1	ZINC000095794394	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1	ZINC000095794398	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1	ZINC000095794488	GC	Annotated	Anodyne	
CCS(=O)(=O)N(C)C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)CN(C)C	ZINC000095794521	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccncc1	ZINC000095794555	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccncc1	ZINC000095794557	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095794620	GC	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccncc1	ZINC000095794637	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095795042	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095795043	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095795044	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095795045	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO	ZINC000095795052	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1	ZINC000095795053	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1	ZINC000095795073	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1	ZINC000095795075	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095795097	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095795152	GC	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095795153	GC	Annotated	Anodyne	 
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095795184	GC	Annotated	Anodyne	 
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095795426	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095795427	GC	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	ZINC000095795586	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	ZINC000095795587	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095795844	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	ZINC000095795845	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095795886	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	ZINC000095795887	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095795888	GC	Annotated	Mild	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095795889	GC	Annotated	Mild	
COCC(=O)N1CC2(CN(C(C)=O)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	ZINC000095796017	GC	Annotated	Anodyne	
CCS(=O)(=O)N1CC2(CN[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1	ZINC000095796028	GC	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(S(C)(=O)=O)C1	ZINC000095796190	GC	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(S(C)(=O)=O)C1	ZINC000095796191	GC	Annotated	Anodyne	
CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)CN1CCOCC1)C2	ZINC000095796700	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)CN1CCOCC1)C2	ZINC000095796701	GC	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(C(C)=O)[C@@H]21	ZINC000095796841	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095796842	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095796939	GC	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)NCC2CC2)[C@@H]1CO	ZINC000095796972	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095796997	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095797025	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095797155	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095797229	GC	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797500	GC	Annotated	Mild	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@H]3[C@@H](CN3C(=O)CN(C)C)O2)cc1	ZINC000095797565	GC	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)NC[C@H]2CC[C@H]3[C@H](CN3Cc3nccs3)O2)c1	ZINC000095797567	GC	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@@H](CN3C(=O)CN(C)C)O2)cc1	ZINC000095797653	GC	Annotated	Anodyne	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCC4)C[C@H]23)cc1	ZINC000095797710	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)C4CCC4)CC(=O)N3[C@H]2CO)cc1	ZINC000095797711	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCC4)C[C@@H]23)cc1	ZINC000095797712	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCC4)C[C@@H]23)cc1	ZINC000095797742	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCC4)C[C@@H]23)cc1	ZINC000095797743	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCC4)C[C@H]23)cc1	ZINC000095797744	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)C4CCC4)CC(=O)N3[C@H]2CO)cc1	ZINC000095797745	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCC4)C[C@@H]23)cc1	ZINC000095797746	GC	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095797839	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095797840	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095797841	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095797842	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095797843	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095797844	GC	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095797845	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1	ZINC000095798389	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1	ZINC000095798484	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1	ZINC000095798490	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1	ZINC000095798510	GC	Annotated	Anodyne	
C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O	ZINC000095808607	GC	Annotated	Reactive	
COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095849652	GC	Annotated	Anodyne	
COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095853433	GC	Annotated	Anodyne	
COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095853930	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1	ZINC000095864448	GC	Annotated	Anodyne	
CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1	ZINC000095864498	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095865895	GC	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095866198	GC	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095866199	GC	Annotated	Mild	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccncc1	ZINC000095866465	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccncc1	ZINC000095866707	GC	Annotated	Anodyne	
O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2C(=O)CN2CCOCC2)O1)NC1CCCCC1	ZINC000095869339	GC	Annotated	Anodyne	
Cn1cnc(S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@@H](CN3Cc3nccs3)O2)c1	ZINC000095869342	GC	Annotated	Anodyne	
COCC(=O)NC[C@@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])O1	ZINC000095869346	GC	Annotated	Bother	
O=C(NC[C@@H]1CC[C@H]2[C@H](CN2C(=O)CN2CCOCC2)O1)NC1CCCCC1	ZINC000095869376	GC	Annotated	Anodyne	
O=C(NC[C@H]1CC[C@H]2[C@H](CN2C(=O)CN2CCOCC2)O1)NC1CCCCC1	ZINC000095869441	GC	Annotated	Anodyne	
O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2C(=O)CN2CCOCC2)O1)NC1CCCCC1	ZINC000095869488	GC	Annotated	Anodyne	
CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	ZINC000095869542	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@H]2C1	ZINC000095869543	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	ZINC000095869544	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	ZINC000095869545	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCN(C)C)cc1)[C@@H]2CO	ZINC000095869546	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@H]2C1	ZINC000095869572	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	ZINC000095869573	GC	Annotated	Mild	
CC(C)NC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCN(C)C)cc1)[C@@H]2CO	ZINC000095869574	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	ZINC000095874156	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	ZINC000095874157	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@H]23)cc1	ZINC000095874158	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	ZINC000095874159	GC	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN(C)C)CCCCN3[C@H]2CO)cc1	ZINC000095874160	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN(C)C)CCCCN3[C@H]2CO)cc1	ZINC000095874161	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@H]23)cc1	ZINC000095874162	GC	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	ZINC000095874163	GC	Annotated	Mild	
O=C(NCC(F)(F)F)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CC1	ZINC000095879072	GC	Annotated	Anodyne	
O=C(NCC(F)(F)F)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1	ZINC000095879073	GC	Annotated	Anodyne	
CN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1	ZINC000095879863	GC	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO	ZINC000095879864	GC	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1	ZINC000095880429	GC	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1	ZINC000095880430	GC	Annotated	Anodyne	
O=C([C@@H]1N[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@H]1CO)N1CCOCC1	ZINC000095880497	GC	Annotated	Anodyne	
O=C([C@H]1N[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO)N1CCOCC1	ZINC000095880498	GC	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)N[C@@H]21	ZINC000095880904	GC	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N[C@@H](C(=O)NCCc2ccncc2)[C@@H]1CO	ZINC000095880905	GC	Annotated	Anodyne	
COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C	ZINC000095881021	GC	Annotated	Anodyne	
COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C	ZINC000095881022	GC	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CCOCC1	ZINC000095881108	GC	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCOCC1	ZINC000095881109	GC	Annotated	Anodyne	
COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N[C@@H]21	ZINC000095881130	GC	Annotated	Anodyne	
COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N[C@@H](C(=O)N(C)C)[C@@H]1CO	ZINC000095881131	GC	Annotated	Anodyne	
O=C(NCc1ccncn1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CC1	ZINC000095881635	GC	Annotated	Anodyne	 
O=C(NCc1ccncn1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095881636	GC	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC	ZINC000095881777	GC	Annotated	Anodyne	
CCCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21	ZINC000095881778	GC	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)C1CC1	ZINC000095881835	GC	Annotated	Anodyne	
O=C(O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1	ZINC000095881836	GC	Annotated	Anodyne	
O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2	ZINC000095884577	GC	Annotated	Anodyne	
O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@@H]2N[C@@H](Cn3c2cccc3=O)[C@@H]1CO	ZINC000095884578	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CC2)O1	ZINC000095884773	GC	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CC2)O1	ZINC000095884774	GC	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CC3)O2)CC1	ZINC000095884922	GC	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3CC3CC3)O2)CC1	ZINC000095884923	GC	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CC3)O2)CC1	ZINC000095884924	GC	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3CC3CC3)O2)CC1	ZINC000095884925	GC	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3CC3CC3)O2)CC1	ZINC000095884926	GC	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3CC3CC3)O2)CC1	ZINC000095884927	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885100	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885101	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885102	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885103	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885104	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885105	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885156	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095885157	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885206	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885207	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885208	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885209	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885210	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885211	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095885212	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885437	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885438	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885439	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885440	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885441	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885442	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885443	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885444	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885548	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885549	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885550	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885551	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885552	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885553	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885554	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095885555	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095886564	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095886565	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095886566	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095886567	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095886568	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095886569	GC	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095886570	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886636	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886637	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886638	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886639	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886640	GC	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886641	GC	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1	ZINC000095886642	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887255	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887256	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887257	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887258	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887259	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887260	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCOCC2)O1)NCC1CC1	ZINC000095887261	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887329	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887330	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887332	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887333	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887335	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887337	GC	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1	ZINC000095887339	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887393	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887394	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887396	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887397	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887398	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887399	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887401	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1	ZINC000095887403	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887718	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887719	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887720	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887721	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887722	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887723	GC	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887724	GC	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1	ZINC000095887725	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095892323	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	ZINC000095892324	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095892325	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	ZINC000095892326	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095892327	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	ZINC000095892328	GC	Annotated	Anodyne	
CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	ZINC000095892329	GC	Annotated	Anodyne	
CN(C)CC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1	ZINC000095894341	GC	Annotated	Anodyne	
CN(C)CC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1	ZINC000095894342	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CN(C)C(=O)CN2CCOCC2)[C@@H](c2ccccc2)[C@@H]1CO	ZINC000095894958	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CNC(=O)CN2CCOCC2)[C@@H](c2ccccc2)[C@@H]1CO	ZINC000095895073	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CNC(=O)CN2CCOCC2)[C@H](c2ccccc2)[C@@H]1CO	ZINC000095895074	GC	Annotated	Anodyne	
CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895109	GC	Annotated	Anodyne	
CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895110	GC	Annotated	Anodyne	
CC(=O)N1[C@@H](CO)[C@H](c2ccccc2)[C@@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895111	GC	Annotated	Anodyne	
CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)[C@@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895112	GC	Annotated	Anodyne	
CC(=O)N1[C@H](CN(C)C(=O)CN2CCOCC2)[C@@H](c2ccccc2)[C@@H]1CO	ZINC000095895113	GC	Annotated	Anodyne	
CCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)[C@@H]1CNC(=O)CN1CCOCC1	ZINC000095895170	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1CNC(=O)CN1CCOCC1	ZINC000095895171	GC	Annotated	Anodyne	
CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(=O)CN1CCOCC1	ZINC000095895172	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CNC(=O)CN1CCOCC1	ZINC000095895173	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)CN1CCOCC1	ZINC000095895174	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(=O)CN1CCOCC1	ZINC000095895175	GC	Annotated	Anodyne	
CC(C)N(C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1S(C)(=O)=O)C(=O)CN(C)C	ZINC000095895827	GC	Annotated	Anodyne	
CC(C)N(C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(C)(=O)=O)C(=O)CN(C)C	ZINC000095895828	GC	Annotated	Anodyne	
CC(C)N(C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(C)(=O)=O)C(=O)CN(C)C	ZINC000095895829	GC	Annotated	Anodyne	
CC(C)N(C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(C)(=O)=O)C(=O)CN(C)C	ZINC000095895830	GC	Annotated	Anodyne	
CC(C)N(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(C)(=O)=O)C(=O)CN(C)C	ZINC000095895831	GC	Annotated	Anodyne	
CC(C)N(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(C)(=O)=O)C(=O)CN(C)C	ZINC000095895832	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895904	GC	Annotated	Anodyne	
CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895905	GC	Annotated	Anodyne	
CCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)[C@@H]1CN(C)C(=O)CN1CCOCC1	ZINC000095895906	GC	Annotated	Anodyne	
N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)CN1CCOCC1	ZINC000095897998	GC	Annotated	Mild	
N#C[C@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@@H](CO)N1C(=O)CN1CCOCC1	ZINC000095897999	GC	Annotated	Mild	
N#C[C@@H]1[C@@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)CN1CCOCC1	ZINC000095898000	GC	Annotated	Mild	
N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@@H](CO)N1C(=O)CN1CCOCC1	ZINC000095898001	GC	Annotated	Mild	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]1O2	ZINC000095900372	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]1O2	ZINC000095900373	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]1O2	ZINC000095900374	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]1O2	ZINC000095900375	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@H]1O2	ZINC000095900376	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]1O2	ZINC000095900377	GC	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@H]1O2	ZINC000095900378	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]1O2	ZINC000095900675	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]1O2	ZINC000095900676	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]1O2	ZINC000095900677	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]1O2	ZINC000095900678	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@H]1O2	ZINC000095900679	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]1O2	ZINC000095900680	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]1O2	ZINC000095900681	GC	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@H]1O2	ZINC000095900682	GC	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095901410	GC	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095901411	GC	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095901412	GC	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095901413	GC	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1	ZINC000095901414	GC	Annotated	Anodyne	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095902147	GC	Annotated	Clean	
O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCCC2)[C@@H](CO)O1)c1cnccn1	ZINC000095903345	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cnccn1	ZINC000095903346	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCCC2)[C@@H](CO)O1)c1cnccn1	ZINC000095903347	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cnccn1	ZINC000095903348	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1)c1cnccn1	ZINC000095903349	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cnccn1	ZINC000095903350	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cnccn1	ZINC000095903351	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1)c1cnccn1	ZINC000095903352	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO	ZINC000095903430	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO	ZINC000095903431	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	ZINC000095903432	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	ZINC000095903433	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO	ZINC000095903435	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	ZINC000095903438	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO	ZINC000095903439	GC	Annotated	Anodyne	
O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	ZINC000095903440	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CC1	ZINC000095903625	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CC1	ZINC000095903626	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CC1	ZINC000095903627	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CC1	ZINC000095903628	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CC1	ZINC000095903629	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CC1	ZINC000095903630	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CC1	ZINC000095903631	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CC1	ZINC000095903632	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1	ZINC000095903734	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1	ZINC000095903735	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1	ZINC000095903736	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1	ZINC000095903737	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1	ZINC000095903738	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1	ZINC000095903740	GC	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1	ZINC000095903742	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1	ZINC000095904015	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1	ZINC000095904016	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1	ZINC000095904017	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1	ZINC000095904018	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1	ZINC000095904019	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1	ZINC000095904020	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1	ZINC000095904021	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1	ZINC000095904023	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CC1	ZINC000095904035	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CC1	ZINC000095904036	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CC1	ZINC000095904037	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CC1	ZINC000095904038	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CC1	ZINC000095904039	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CC1	ZINC000095904040	GC	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CC1	ZINC000095904041	GC	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CC1	ZINC000095904042	GC	Annotated	Anodyne	 
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904509	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904511	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904512	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904513	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904514	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904515	GC	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904516	GC	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904517	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095905407	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095905408	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095905409	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095905410	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095905411	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095905412	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095905413	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095905414	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccccn1	ZINC000095905571	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccccn1	ZINC000095905572	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccccn1	ZINC000095905573	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccccn1	ZINC000095905574	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccccn1	ZINC000095905575	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccccn1	ZINC000095905576	GC	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO)c1ccccn1	ZINC000095905577	GC	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccccn1	ZINC000095905578	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO	ZINC000095906781	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO	ZINC000095906782	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO	ZINC000095906783	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO	ZINC000095906784	GC	Annotated	Anodyne	 
COCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO	ZINC000095906785	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO	ZINC000095906786	GC	Annotated	Anodyne	
COCC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO	ZINC000095906787	GC	Annotated	Anodyne	
COCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO	ZINC000095906788	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095906990	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095906991	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095906992	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095906993	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095906994	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095906995	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095906996	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095906997	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095907045	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095907046	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095907047	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095907048	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095907049	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095907050	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO	ZINC000095907051	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO	ZINC000095907052	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095907053	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095907054	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2C=C[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095907055	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095907056	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095907057	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095907058	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1	ZINC000095907059	GC	Annotated	Anodyne	
COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1	ZINC000095907060	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907166	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907167	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907168	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907169	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907245	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907246	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907247	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907248	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO	ZINC000095907365	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO	ZINC000095907366	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO	ZINC000095907367	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO	ZINC000095907368	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO	ZINC000095907369	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO	ZINC000095907370	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO	ZINC000095907371	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO	ZINC000095907372	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095907397	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095907398	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095907399	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095907400	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095907401	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095907402	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1	ZINC000095907403	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1	ZINC000095907404	GC	Annotated	Anodyne	 
CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907494	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907495	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907496	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907497	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907498	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907499	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095907500	GC	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095907501	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095907688	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095907689	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095907690	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095907691	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095907692	GC	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095907693	GC	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095907694	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095907802	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095907803	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095907804	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095907805	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095907806	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095907807	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095907808	GC	Annotated	Anodyne	
O=C(NC1CCCCC1)N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095907809	GC	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1	ZINC000095907842	GC	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1	ZINC000095907843	GC	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1	ZINC000095907844	GC	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1	ZINC000095907845	GC	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1	ZINC000095907846	GC	Annotated	Anodyne	 
COCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1	ZINC000095907847	GC	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1	ZINC000095907848	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO	ZINC000095908070	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@@H]1CO	ZINC000095908071	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO	ZINC000095908072	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO	ZINC000095908073	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095908177	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095908178	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO	ZINC000095908179	GC	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO	ZINC000095908180	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@@H]1CO	ZINC000095908237	GC	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO	ZINC000095908238	GC	Annotated	Anodyne	
COC[C@@]12[C@H]3C[C@@]45C(C)=CC(=O)[C@]6(O)[C@@](O)(C(=O)[C@H]1[C@]46C)[C@@]5(C)[C@@H]2CC(=O)O3	ZINC000095909375	GC	Annotated	Mild	in-vitro biogenic
CC1=CC[C@]2(O)[C@]3(C)CC[C@@]4(C)[C@@](O)(C(C)C)C[C@]3(O)[C@@]4(O)[C@@]2(OO)C1=O	ZINC000095910515	GC	Annotated	Reactive	in-vitro biogenic
C=C[C@@]1(C)[C@H](C(=C)CO)[C@H]2OC(=O)C(=C)[C@@H]2C[C@H]1OC(=O)C(=C)[C@@H](O)CO	ZINC000095910665	GC	Annotated	Mild	in-vitro biogenic
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@H](O)C(C)(C)[C@H]4[C@H](O)OC(=O)[C@@]243)[C@@H]1O	ZINC000095911177	GC	Annotated	Mild	in-vitro biogenic
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(C(=O)OC4)[C@H](O)C[C@]13C)[C@H]2O	ZINC000095911271	GC	Annotated	Anodyne	in-vitro biogenic
COC(=O)C[C@@]1(O)C=C(C)C2=CC(=O)[C@@]3(C)[C@H]4C(=O)O[C@H]([C@@H]4C)[C@H](O)[C@@H]3[C@]21C	ZINC000095911455	GC	Annotated	Mild	in-vitro biogenic
COc1ccc2c(c1)N(OC)C(=O)[C@@]21C[C@@H]2N=C(C(C)=O)[C@H]3[C@@H]4CO[C@@H]1[C@H](O)[C@@]243	ZINC000095911799	GC	Annotated	Anodyne	in-vitro biogenic
C=C1C[C@]23C[C@@]4(O)[C@H]5[C@]67[C@H](OC(C)=O)[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2C(=O)[C@H]1C[C@@H]73	ZINC000095911809	GC	Annotated	Mild	in-vitro biogenic
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2N[C@@H]1C[C@H]1C(C=O)=C(C)OC[C@]12O	ZINC000095912014	GC	Annotated	Reactive	in-vitro biogenic
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2N[C@@H]1C[C@H]1C(C(C)=O)=COC[C@]12O	ZINC000095912015	GC	Annotated	Mild	in-vitro biogenic
CC(=O)[C@H]1C[C@@H](O)[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000095912087	GC	Annotated	Anodyne	 
CC(=O)[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000095912122	GC	Annotated	Anodyne	 
COC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000095912424	GC	Annotated	Anodyne	in-vitro biogenic
CC1=C(C[C@@H]2OC(=O)C3=CCC[C@@H](O)[C@@]32C)C(=O)O[C@H](C2=C[C@H](O)OC2=O)C1	ZINC000095912516	GC	Annotated	Anodyne	in-vitro biogenic
CC1=C(C[C@@H]2OC(=O)C3=CCC[C@@H](O)[C@@]32C)C(=O)O[C@H](C2=CC(=O)O[C@@H]2O)C1	ZINC000095912517	GC	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000095913314	GC	Annotated	Mild	in-vitro biogenic
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095913364	GC	Annotated	Anodyne	in-vitro biogenic
C[C@]12CC[C@]3(O)C[C@@]1(CC[C@H]1[C@@]24C[C@@H](O)C[C@@]1(C)C(=O)O4)C(=O)[C@]3(O)CO	ZINC000095914248	GC	Annotated	Anodyne	in-vitro biogenic
C[C@@]12C(=O)O[C@@]3(CC[C@H]1O)[C@@H]2CC[C@@]12C[C@@](O)(CC[C@]31C)[C@@](O)(CO)C2=O	ZINC000095914249	GC	Annotated	Anodyne	in-vitro biogenic
CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@H]2C(C)C)[C@@]2(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@H](C)O)C(=O)O3)[C@]12C	ZINC000095914388	GC	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12[C@@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC	ZINC000095914766	GC	Annotated	Mild	in-vitro biogenic
COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3	ZINC000095918759	GC	Annotated	Anodyne	in-vitro biogenic
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095918860	GC	Annotated	Anodyne	in-vitro biogenic
C[C@@H]1[C@H](O)[C@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000095919023	GC	Annotated	Anodyne	in-vitro biogenic
C=C1[C@H](O)CC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@@H](C)[C@@H](O)[C@H](O)[C@@]12CO	ZINC000095919024	GC	Annotated	Mild	in-vitro biogenic
CC1(C)[C@@H](O)C[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@](C)(O)C4=O	ZINC000095919106	GC	Annotated	Anodyne	in-vitro biogenic
COc1cccc(OC)c1C(=O)N[C@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	ZINC000095921041	GC	Annotated	Anodyne	
COc1cccc(OC)c1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	ZINC000095921042	GC	Annotated	Mild	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)[C@@H](O)N2[C@H]1C(=O)O	ZINC000095921043	GC	Annotated	Anodyne	
O=C(/C=C/c1cncc(O)c1)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	ZINC000096000717	GC	Annotated	Anodyne	 
O=C(/C=C/c1cncc(O)c1)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	ZINC000096000718	GC	Annotated	Anodyne	 
COC(=O)[C@@H]1CN(CCO)CCS(=O)(=O)N1Cc1cccc(Cl)c1	ZINC000096019067	GC	Annotated	Anodyne	 
COC(=O)[C@H]1CN(CCO)CCS(=O)(=O)N1Cc1cccc(Cl)c1	ZINC000096019068	GC	Annotated	Anodyne	 
C#CCN1C[C@@H](N(C)CCOC(=O)CSc2ccccc2)CS1(=O)=O	ZINC000096020608	GC	Annotated	Anodyne	 
C#CCN1C[C@H](N(C)CCOC(=O)CSc2ccccc2)CS1(=O)=O	ZINC000096020609	GC	Annotated	Anodyne	 
C#CCN1C[C@@H](N(C)CCOC(=O)c2cc3ccccc3[nH]2)CS1(=O)=O	ZINC000096020620	GC	Annotated	Anodyne	 
C#CCN1C[C@H](N(C)CCOC(=O)c2cc3ccccc3[nH]2)CS1(=O)=O	ZINC000096020621	GC	Annotated	Anodyne	 
C#CCN1C[C@@H](N(C)CCOC(=O)c2ccc(OC)c(OC)c2)CS1(=O)=O	ZINC000096020622	GC	Annotated	Anodyne	 
C#CCN1C[C@H](N(C)CCOC(=O)c2ccc(OC)c(OC)c2)CS1(=O)=O	ZINC000096020623	GC	Annotated	Anodyne	 
COC(=O)CCCn1cc(CN2C[C@H](N3CCCCC3)CS2(=O)=O)nn1	ZINC000096020783	GC	Annotated	Anodyne	 
COC(=O)CCCn1cc(CN2C[C@@H](N3CCCCC3)CS2(=O)=O)nn1	ZINC000096020784	GC	Annotated	Anodyne	 
COc1ccc(Cn2cc(CN3C[C@H](N4CCCC4)CS3(=O)=O)nn2)cc1	ZINC000096020815	GC	Annotated	Anodyne	 
COc1ccc(Cn2cc(CN3C[C@@H](N4CCCC4)CS3(=O)=O)nn2)cc1	ZINC000096020816	GC	Annotated	Anodyne	 
O=S1(=O)C[C@@H](N2CCSCC2)CN1Cc1cn(Cc2ccccc2)nn1	ZINC000096020853	GC	Annotated	Anodyne	 
O=S1(=O)C[C@H](N2CCSCC2)CN1Cc1cn(Cc2ccccc2)nn1	ZINC000096020854	GC	Annotated	Anodyne	 
CN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1	ZINC000096020954	GC	Annotated	Anodyne	 
CN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1	ZINC000096020955	GC	Annotated	Anodyne	 
CCN(C)[C@@H]1CN(Cc2cn(Cc3ccc(OC)cc3)nn2)S(=O)(=O)C1	ZINC000096020992	GC	Annotated	Anodyne	 
CCN(C)[C@H]1CN(Cc2cn(Cc3ccc(OC)cc3)nn2)S(=O)(=O)C1	ZINC000096020993	GC	Annotated	Anodyne	 
CN(C)CCN1CCN([C@H]2CS(=O)(=O)N[C@@H]2COCc2ccccc2)CC1	ZINC000096021046	GC	Annotated	Anodyne	 
CN(C)CCN1CCN([C@@H]2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1	ZINC000096021098	GC	Annotated	Anodyne	 
CN(C)CCN1CCN([C@H]2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1	ZINC000096021099	GC	Annotated	Anodyne	 
CN(C)S(=O)(=O)N1CC[C@]2(COCc3cnc(-c4cccnc4)nc32)C1	ZINC000096080378	GC	Annotated	Anodyne	 
CN(C)S(=O)(=O)N1CC[C@@]2(COCc3cnc(-c4cccnc4)nc32)C1	ZINC000096080379	GC	Annotated	Anodyne	 
CS(=O)(=O)N1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1	ZINC000096083031	GC	Annotated	Anodyne	 
C/C=C/c1cc(=O)c2c(C)cc(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1	ZINC000096085405	GC	Annotated	Anodyne	
CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)[C@@](C)(O)[C@]2(O)CC1	ZINC000096085841	GC	Annotated	Mild	
Cc1[nH]c(=O)c(C(C)C)nc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O	ZINC000096086287	GC	Annotated	Anodyne	
CN(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccco1	ZINC000096142503	GC	Annotated	Anodyne	
CNC(=O)c1c(N)n(C[C@@H]2CCCO2)c2nc(C#CC(C)(C)O)ccc2c1=O	ZINC000096168459	GC	Annotated	Mild	
CNC(=O)c1c(N)n(C[C@H]2CCCO2)c2nc(C#CC(C)(C)O)ccc2c1=O	ZINC000096168460	GC	Annotated	Mild	
O=C(CN1CCC[C@@H]1C(=O)N1CC[C@H](F)C1)N1CCN(c2ncccn2)CC1	ZINC000096177611	GC	Annotated	Anodyne	
O=C(CN1CCC[C@H]1C(=O)N1CC[C@H](F)C1)N1CCN(c2ncccn2)CC1	ZINC000096177612	GC	Annotated	Anodyne	
C/C=C(\C(=O)NCC(=O)O)[C@H](NCc1ccc(NC(=O)CN)cc1)C(C)C	ZINC000096283435	GC	Annotated	Anodyne	
C/C=C(\C(=O)NCC(=O)O)[C@@H](NCc1ccc(NC(=O)CN)cc1)C(C)C	ZINC000096283436	GC	Annotated	Anodyne	
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@H]3C1=O	ZINC000096286746	GC	Annotated	Anodyne	 
O=C1CN(Cc2cn(CC3CCN(C4CCSCC4)CC3)nn2)CCN1	ZINC000096757417	GC	Annotated	Anodyne	 
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CO	ZINC000096903134	GC	Annotated	Anodyne	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@@]1(O)C4=C(CC[C@]31C)C(=O)OC4)[C@]21CO1	ZINC000096903645	GC	Annotated	Anodyne	
COc1ccc(/N=N/c2c(N)n3nc(S(N)(=O)=O)sc3nc2=O)cc1	ZINC000096907269	GC	Annotated	Clean	
NC(=O)[C@@H]1OC(=O)N2c3ccc(-c4ccc(Cn5cncn5)nc4)cc3OC[C@@H]12	ZINC000096907352	GC	Annotated	Anodyne	
C#Cc1ccc(-c2cn([C@@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1	ZINC000096907894	GC	Annotated	Mild	
C#Cc1cccc(-c2cn([C@@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1	ZINC000096907895	GC	Annotated	Mild	
C#Cc1cccc(-c2cn([C@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1	ZINC000096907896	GC	Annotated	Mild	
C#Cc1ccc(-c2cn([C@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1	ZINC000096907897	GC	Annotated	Mild	
COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)Nc1ccc(C)cc12	ZINC000096908918	GC	Annotated	Anodyne	
COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)Nc1ccc(C)cc12	ZINC000096908919	GC	Annotated	Anodyne	
CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)Nc1ccc(C)cc12	ZINC000096908924	GC	Annotated	Anodyne	
CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)Nc1ccc(C)cc12	ZINC000096908925	GC	Annotated	Anodyne	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21	ZINC000096908928	GC	Annotated	Reactive	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21	ZINC000096908929	GC	Annotated	Reactive	
CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)N=C(N)N)cc1)c2=O	ZINC000096909498	GC	Annotated	Mild	
O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCNOCC2)c(F)c1	ZINC000096910059	GC	Annotated	Anodyne	
O=C([C@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1)N1CCOCC1	ZINC000096911007	GC	Annotated	Anodyne	
O=C([C@@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1)N1CCOCC1	ZINC000096911008	GC	Annotated	Anodyne	
CCOC(=O)Cc1c(C(=O)OCC)[n+]([O-])c2cc(C(=O)OC)ccc2[n+]1[O-]	ZINC000096911053	GC	Annotated	Anodyne	
NS(=O)(=O)c1cccc2c1C(=O)C(SCCO)=C(SCCO)C2=O	ZINC000096914783	GC	Annotated	Mild	
Cc1ncc(CO)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O	ZINC000096915196	GC	Annotated	Reactive	
C=C1[C@@H]2CC[C@H]3[C@]45[C@@H](O)CCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000096915224	GC	Annotated	Mild	
C=C1[C@@H]2CC[C@H]3[C@]45[C@@H](O)CCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000096915225	GC	Annotated	Mild	
Cc1cc(C)c(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]2O[C@@H]2C(=O)O)c(C)c1	ZINC000096917568	GC	Annotated	Anodyne	
C[C@H]1CN(C(=O)c2ccn(C)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12	ZINC000096921532	GC	Annotated	Anodyne	
C[C@H]1CN(C(=O)c2cnccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12	ZINC000096921535	GC	Annotated	Anodyne	
O=C(CSCCOCCS)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000096922008	GC	Annotated	Mild	
O=C(O)CN1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1	ZINC000096923877	GC	Annotated	Anodyne	
CN(NC(=O)CC(=O)NN(C)C(=S)c1cnco1)C(=S)c1cnco1	ZINC000096929522	GC	Annotated	Reactive	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@]1(O)CC=C[C@@]32O	ZINC000096933109	GC	Annotated	Anodyne	
CC(C)C[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(N)=O	ZINC000096933360	GC	Annotated	Clean	
CC(C)C[C@H](NC(=O)[C@H]1N[C@H](CN=[N+]=[N-])C[C@@H]1CN=[N+]=[N-])C(=O)NCC(N)=O	ZINC000096933361	GC	Annotated	Clean	
COC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(C)C	ZINC000096933362	GC	Annotated	Clean	
COC(=O)CNC(=O)[C@@H](NC(=O)[C@H]1N[C@H](CN=[N+]=[N-])C[C@@H]1CN=[N+]=[N-])C(C)C	ZINC000096933363	GC	Annotated	Clean	
CC(C)[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(=O)O	ZINC000096933364	GC	Annotated	Clean	
CC(C)[C@H](NC(=O)[C@H]1N[C@H](CN=[N+]=[N-])C[C@@H]1CN=[N+]=[N-])C(=O)NCC(=O)O	ZINC000096933365	GC	Annotated	Clean	
CC(C)C[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(=O)O	ZINC000096933370	GC	Annotated	Clean	
O=C1CN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CCN1	ZINC000096933974	GC	Annotated	Anodyne	
Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc(F)cc2)c(=O)c2ccccc21	ZINC000096934405	GC	Annotated	Anodyne	
Cc1ccccc1C(=O)NCC(=O)OCCn1c(=O)c2ccccc2n(C)c1=O	ZINC000096934407	GC	Annotated	Anodyne	
Cc1ccc(C(=O)NCC(=O)OCCn2c(=O)c3ccccc3n(C)c2=O)cc1	ZINC000096934410	GC	Annotated	Anodyne	
Cn1c(=O)n(CCOC(=O)CNC(=O)c2cccs2)c(=O)c2ccccc21	ZINC000096934414	GC	Annotated	Anodyne	
Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccccc2)c(=O)c2ccccc21	ZINC000096934625	GC	Annotated	Anodyne	
CCOC(=O)CSc1nnc(-c2ccc(-n3nc(C)n(N)c3=O)cc2)o1	ZINC000098085406	GC	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2[C@@H]1[C@@H](C)[C@@H](SC1CN(c3nccs3)C1)[C@@H]2C(=O)O	ZINC000098208022	GC	Annotated	Anodyne	
COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)N1CCOCC1)n2CC(=O)O	ZINC000098208132	GC	Annotated	Anodyne	
NC(=O)/C=C\C(C[SH](=O)=O)=C(\Nc1c(C=O)cc2ccccn12)C(=O)O	ZINC000098208952	GC	Annotated	Anodyne	
Nc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1	ZINC000098209544	GC	Annotated	Anodyne	
O=C(NCCO)c1ccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc2c1	ZINC000098209565	GC	Annotated	Anodyne