Cc1ccc(S(=O)(=O)NC[C@]23C=C[C@H](O2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	ZINC000001022387	HD	Annotated	Anodyne	
FC(F)(F)c1cccc(-n2c(Cn3nnc(N4CCOCC4)n3)n[nH]c2=S)c1	ZINC000001044467	HD	Annotated	Anodyne	 
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000001172203	HD	Annotated	Bother	 
COc1ccc(C(=O)NC[C@]23C=C[C@H](O2)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000001233481	HD	Annotated	Anodyne	
COCCNc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1	ZINC000010022446	HD	Annotated	Reactive	 
CC[C@H](Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O	ZINC000010243580	HD	Annotated	Anodyne	 
CC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O	ZINC000010243581	HD	Annotated	Anodyne	 
CO[C:20]1=[CH:16][C@H:9]2[C@:5]3([c:3]4[c:2](OS(=O)(=O)O)[c:4]([O:7][CH3:14])[cH:8][cH:13][c:6]4[CH2:12][C@@H:15]2[N:19](C)[CH2:18][CH2:11]3)[CH2:10][C:17]1=[O:21]	ZINC000100044517	HD	Annotated	Mild	in-vitro biogenic
CO[C:20]1=[CH:16][C@H:9]2[C@@:5]3([c:3]4[c:2](OS(=O)(=O)O)[c:4]([O:7][CH3:14])[cH:8][cH:13][c:6]4[CH2:12][C@@H:15]2[N:19](C)[CH2:18][CH2:11]3)[CH2:10][C:17]1=[O:21]	ZINC000100044521	HD	Annotated	Mild	in-vitro biogenic
CC1=C[C@H](O)[C@@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	ZINC000100066239	HD	Annotated	Anodyne	 
CC1=C[C@@H](O)[C@@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	ZINC000100066241	HD	Annotated	Anodyne	 
CC1=C[C@@H](O)[C@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	ZINC000100066243	HD	Annotated	Anodyne	 
COC1=C(OC)C(=O)C([C@H]2COc3c(cc(OC)c(OC)c3OC)C2)=C(OC)C1=O	ZINC000100069843	HD	Annotated	Mild	 
C=C1C(=O)[C@@]23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3[C@@H](OC(C)=O)C[C@@H]14	ZINC000100076981	HD	Annotated	Mild	in-vitro biogenic
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NCc2ccccn2)[C@@H]1CO	ZINC000100102001	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)N(CCC)[C@@H]21	ZINC000100104946	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)C1CCC1	ZINC000100104999	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)C1CCC1	ZINC000100105416	HD	Annotated	Anodyne	
CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1	ZINC000100130582	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(C(=O)CC3CC3)[C@@H]21	ZINC000100139750	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC2CC2)[C@@H](C(=O)NCCC)[C@@H]1CO	ZINC000100139754	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NCC(F)(F)F)[C@@H]1CO	ZINC000100139844	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(CCC)[C@@H]21	ZINC000100139847	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1CC1CCOCC1	ZINC000100139940	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CC1CCOCC1	ZINC000100139945	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC(F)(F)F)[C@@H](C(=O)NCC)[C@@H]1CO	ZINC000100140219	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3nccs3)[C@@H]21	ZINC000100140500	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2nccs2)[C@@H](C(=O)NCC)[C@@H]1CO	ZINC000100140503	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)c3cccnc3)[C@@H]21	ZINC000100140805	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2cccnc2)[C@@H](C(=O)NCC)[C@@H]1CO	ZINC000100140807	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1nccs1	ZINC000100141133	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1nccs1	ZINC000100141138	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1Cc1cccnc1	ZINC000100141306	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1Cc1cccnc1	ZINC000100141310	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3ccccn3)[C@@H]21	ZINC000100141445	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2ccccn2)[C@@H](C(=O)NCCC)[C@@H]1CO	ZINC000100141446	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1CCC(F)(F)F	ZINC000100141498	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F	ZINC000100141499	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1CCC	ZINC000100141501	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1CCC	ZINC000100141502	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1C(=O)c1ccccc1	ZINC000100141616	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1C(=O)c1ccccc1	ZINC000100141617	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cccnc2)[C@@H](C(=O)NCCC)[C@@H]1CO	ZINC000100142095	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3cccnc3)[C@@H]21	ZINC000100142098	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(CC3CCOCC3)[C@@H]21	ZINC000100142124	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCOCC2)[C@@H](C(=O)NCC)[C@@H]1CO	ZINC000100142126	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)N(C(=O)CC)[C@@H]21	ZINC000100142303	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC)[C@@H](C(=O)N2CCCCC2)[C@@H]1CO	ZINC000100142308	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21	ZINC000100142496	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N[C@@H](C(=O)NCc2cccc(OC)c2)[C@@H]1CO	ZINC000100142500	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1	ZINC000100143220	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1	ZINC000100143224	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3cocn3)[C@@H]21	ZINC000100143290	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cocn2)[C@@H](C(=O)NCCC)[C@@H]1CO	ZINC000100143293	HD	Annotated	Anodyne	
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@H]([C@@H]13)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	ZINC000100268640	HD	Annotated	Anodyne	
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@H]([C@@H]13)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	ZINC000100268645	HD	Annotated	Anodyne	
COc1cccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	ZINC000100270908	HD	Annotated	Anodyne	
COc1cccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	ZINC000100270914	HD	Annotated	Anodyne	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	ZINC000100292350	HD	Annotated	Mild	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	ZINC000100292352	HD	Annotated	Mild	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	ZINC000100292353	HD	Annotated	Mild	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	ZINC000100292354	HD	Annotated	Mild	
Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	ZINC000100292356	HD	Annotated	Anodyne	
Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	ZINC000100292358	HD	Annotated	Anodyne	
Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	ZINC000100292360	HD	Annotated	Anodyne	
Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	ZINC000100292362	HD	Annotated	Anodyne	
CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12	ZINC000100303007	HD	Annotated	Mild	in-vitro
CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@H]12	ZINC000100303010	HD	Annotated	Mild	in-vitro
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@@]32C)[C@@H]1C	ZINC000100303076	HD	Annotated	Mild	in-vitro
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@H]3O[C@@]32C)[C@@H]1C	ZINC000100303079	HD	Annotated	Mild	in-vitro
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000100303082	HD	Annotated	Mild	in-vitro
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000100303085	HD	Annotated	Mild	in-vitro
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@@H]([C@@H](C)[C@H]2C(=O)N(C)c3ccccc32)NC1=O	ZINC000100305093	HD	Annotated	Mild	in-vitro
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	ZINC000100305095	HD	Annotated	Mild	in-vitro
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@H]([C@@H](C)[C@H]2C(=O)N(C)c3ccccc32)NC1=O	ZINC000100305099	HD	Annotated	Mild	in-vitro
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	ZINC000100305105	HD	Annotated	Mild	in-vitro
CCN(CC)S(=O)(=O)c1cccc(C(=O)NN/C=C2\C=CC(=O)C(O)=C2O)c1	ZINC000100432589	HD	Annotated	Reactive	 
COCCNC(=O)c1c[nH]n2c(=O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12	ZINC000100474980	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@H]3C1=O	ZINC000100488445	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)Nc2ccc(OCC)cc2)[C@H]3C1=O	ZINC000100488447	HD	Annotated	Anodyne	 
COc1cc(/N=c2/c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc(OC)c1	ZINC000100491508	HD	Annotated	Bother	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(N=O)c(Cl)c1	ZINC000100498201	HD	Annotated	Mild	 
COc1ccc(C2=C(C(F)(F)F)NN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1	ZINC000100512299	HD	Annotated	Reactive	 
O=C(O)Cn1cc([125I])c(=O)c([125I])c1	ZINC000100522174	HD	Annotated	Anodyne	in-man
O=C(O)Cn1cc([131I])c(=O)c([131I])c1	ZINC000100522178	HD	Annotated	Anodyne	in-man
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](n1cc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn1)C2	ZINC000100597428	HD	Annotated	Bother	
CN1[C@H]2CC[C@@H]1C[C@@H](n1cc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn1)C2	ZINC000100597508	HD	Annotated	Bother	
C/C(NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)=C1/C=CC=CC1=O	ZINC000100613828	HD	Annotated	Reactive	 
COc1ccc(C(=O)NC[C@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000100651822	HD	Annotated	Anodyne	 
COc1ccc(C(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000100651824	HD	Annotated	Anodyne	 
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000100678683	HD	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000100678687	HD	Annotated	Anodyne	
CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	ZINC000100706967	HD	Annotated	Mild	
CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	ZINC000100706970	HD	Annotated	Mild	
CCN1C[C@@]2(COC)CC[C@@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](OC)C[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@@H]6O	ZINC000100735585	HD	Annotated	Anodyne	
CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6OC)[C@@H](C[C@@H]32)[C@@H]14	ZINC000100735587	HD	Annotated	Anodyne	
CCN1C[C@]2(COC)CC[C@@H](OC)[C@]34[C@@H]5C[C@@H]6[C@H](O)[C@H]5[C@@](O)(C[C@H]6OC)[C@H](C[C@H]23)[C@@H]14	ZINC000100735589	HD	Annotated	Anodyne	
CC1(C)[C@@H]2CC[C@](C)(O2)[C@@H]1COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1	ZINC000100756070	HD	Annotated	Anodyne	
CC1(C)[C@@H](COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)[C@@]2(C)CC[C@H]1O2	ZINC000100756073	HD	Annotated	Anodyne	
Cc1c(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	ZINC000100761078	HD	Annotated	Mild	
Cc1c(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	ZINC000100761084	HD	Annotated	Mild	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@H](C[C@@H](O)C(C)(C)O)C1=O	ZINC000100772730	HD	Annotated	Mild	in-man endogenous
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@@H]2OC2(C)C)[C@H](C[C@@H](O)C(C)(C)O)C1=O	ZINC000100772731	HD	Annotated	Mild	in-man endogenous
COc1cc(=O)oc(/C=C\C=C\C=C/[C@@]2(C)O[C@@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000100778715	HD	Annotated	Anodyne	in-man endogenous
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000100778716	HD	Annotated	Anodyne	in-man endogenous
COc1cc(=O)oc(/C=C\C=C\C=C/[C@@]2(C)O[C@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000100778718	HD	Annotated	Anodyne	in-man endogenous
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000100778719	HD	Annotated	Anodyne	in-man endogenous
C=C1C(=O)O[C@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000100779254	HD	Annotated	Mild	in-man endogenous
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@]3(C)[C@@H](CC[C@@H](O)[C@H]3C)C[C@]2(O)OC1=O	ZINC000100780128	HD	Annotated	Reactive	in-man endogenous
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@]3(C)[C@@H](CC[C@@H](O)[C@H]3C)C[C@]2(O)OC1=O	ZINC000100780131	HD	Annotated	Reactive	in-man endogenous
CC1=C2[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@@]3(C)[C@@H](CC[C@@H](O)[C@H]3C)C[C@]2(O)OC1=O	ZINC000100780133	HD	Annotated	Reactive	in-man endogenous
CC1=C2[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)[C@@]3(C)[C@@H](CC[C@@H](O)[C@H]3C)C[C@]2(O)OC1=O	ZINC000100780134	HD	Annotated	Reactive	in-man endogenous
C[C@H]1C(=N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@@H](C)C1=O	ZINC000100789885	HD	Annotated	Mild	
C[C@@H]1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=N)[C@@H](C)C1=O	ZINC000100789888	HD	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]1OC(C)=O	ZINC000100800168	HD	Annotated	Mild	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@@H]12	ZINC000100825680	HD	Annotated	Mild	 
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	ZINC000100826977	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	ZINC000100826979	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	ZINC000100826981	HD	Annotated	Anodyne	in-man
O=C1NC(=O)C(/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)C(=O)N1	ZINC000100885547	HD	Annotated	Mild	
CN1C[C@@H]2C[C@@H](C1)c1ccc(C3=C4[C@@H]5C[C@H](CN(C)C5)CN4C(=O)CC3)c(=O)n1C2	ZINC000100900274	HD	Annotated	Anodyne	in-vitro
CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC	ZINC000100901062	HD	Annotated	Anodyne	 
CCCC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC	ZINC000100901085	HD	Annotated	Anodyne	 
CCCC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC	ZINC000100901086	HD	Annotated	Anodyne	 
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(=O)CCl)[C@@]2(C)[C@]12CO2	ZINC000100954573	HD	Annotated	Reactive	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(=O)CCl)[C@@]2(C)[C@@]12CO2	ZINC000100954576	HD	Annotated	Reactive	
CC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1	ZINC000100998314	HD	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1	ZINC000100998316	HD	Annotated	Anodyne	
Cc1nnc(N2CCN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C)CC2)s1	ZINC000101018804	HD	Annotated	Anodyne	
N[C@H]1[C@@H]2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)C[C@H]12	ZINC000101018961	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)N(C)C)c(F)c2)C(=O)O1	ZINC000101019180	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)C(C)(C)O)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101038246	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1)C1CC1	ZINC000101038323	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101038634	HD	Annotated	Anodyne	
O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O	ZINC000101075321	HD	Annotated	Mild	
NCCCNc1ccc2c(CN3CCOCC3)nn3c4cccc(O)c4c(=O)c1c23	ZINC000101155829	HD	Annotated	Bother	
C[C@@H]1CC/C(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	ZINC000101168225	HD	Annotated	Mild	
C[C@H]1CC/C(=N/Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	ZINC000101168234	HD	Annotated	Mild	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(F)cc2)[C@H](O)[C@@H]1O	ZINC000101226037	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@H]3[C@@]1(C)CC[C@@H](O)[C@@]3(C)CO)CO2	ZINC000101363499	HD	Annotated	Anodyne	
N[C@H]1[C@@H]2CN(c3c(F)cc(N4C[C@H](CNC(=O)CC5CC5)OC4=O)cc3F)C[C@H]12	ZINC000101363760	HD	Annotated	Anodyne	
COC(=O)[C@@]12C[C@@H]3C[C@H](C(C)(O)O)[C@@H]1N(CCc1c2[nH]c2cc(OC)ccc12)C3	ZINC000101364222	HD	Annotated	Anodyne	
CCC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)O)c(F)c2)C(=O)O1	ZINC000101375521	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1)C1CCC1	ZINC000101404038	HD	Annotated	Anodyne	
CCC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101404829	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)C(F)F)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101404929	HD	Annotated	Anodyne	
C[C@@H](/C=C/C=C(/CO)C(N)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@@H](O2)[C@H]1C	ZINC000101407496	HD	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@@H](C)[C@](O)(C=C[C@]12CO)[C@]43O	ZINC000101438472	HD	Annotated	Anodyne	 
C=C1C(=O)[C@@]23[C@H]4[C@@H](OC(C)=O)C[C@@H]1[C@H]2O[C@H]1O[C@@]3(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]142	ZINC000101452147	HD	Annotated	Mild	
CCOC(=S)/C=N/Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000101458224	HD	Annotated	Mild	
CCCC[C@@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@@H]([C@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000101494668	HD	Annotated	Anodyne	
CCCC[C@@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@H]([C@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000101494669	HD	Annotated	Anodyne	
C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	ZINC000101507594	HD	Annotated	Mild	
CCCN1C(=O)N(C)C(=O)[C@@H](C(=O)CSc2nnc(Cc3ccccc3)o2)[C@H]1N	ZINC000101512858	HD	Annotated	Anodyne	
CCCN1C(=O)N(C)C(=O)[C@@H](C(=O)CSc2nnc(Cc3ccccc3)o2)[C@@H]1N	ZINC000101512859	HD	Annotated	Anodyne	
CCCN1C(=O)N(C)C(=O)[C@H](C(=O)CSc2nnc(Cc3ccccc3)o2)[C@H]1N	ZINC000101512860	HD	Annotated	Anodyne	
CCCN1C(=O)N(C)C(=O)[C@H](C(=O)CSc2nnc(Cc3ccccc3)o2)[C@@H]1N	ZINC000101512862	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1CO)OC3=O	ZINC000101519515	HD	Annotated	Mild	
COC(=O)[C@@]12C[C@@H]3C[C@H]([C@@H](C)O)[C@@H]1N(CC[C@]1(O)C2=Nc2ccc(OC)cc21)C3	ZINC000101543443	HD	Annotated	Anodyne	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCO)C(=O)[C@@]12C	ZINC000101582954	HD	Annotated	Mild	
C[C@@]12NC(=O)[C@H]([C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)n1c2nc2ccccc2c1=O	ZINC000101586356	HD	Annotated	Anodyne	
CN1C(=O)[C@@]2(C[C@H]3C(=O)N(C)[C@@]2(C)c2nc4ccccc4c(=O)n23)c2ccccc21	ZINC000101591151	HD	Annotated	Anodyne	
C=C(C)[C@H]1C/C=C(/C(=O)OC)[C@@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	ZINC000101626996	HD	Annotated	Mild	
CC1(C)CC(=O)C(/C=N/CCN2CCN(CCCCS(=O)(=O)O)CC2)=C(O)C1	ZINC000101627348	HD	Annotated	Mild	 
COC(=O)[C@@]12C[C@@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@]1(O)C2=Nc2ccc(OC)cc21)C3	ZINC000101642038	HD	Annotated	Anodyne	
COc1ncc(-c2cc3c(C)nc(N)nc3n([C@@H]3CC[C@H](OCO)CC3)c2=O)cn1	ZINC000101675192	HD	Annotated	Anodyne	
COc1ncc(-c2cc3c(C)nc(N)nc3n([C@@H]3CC[C@@H](OCO)CC3)c2=O)cn1	ZINC000101675276	HD	Annotated	Anodyne	
CC[N+]1([O-])C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@@H](O)[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2	ZINC000101676270	HD	Annotated	Bother	 
CN1C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@]1(C)c1nc3ccccc3c(=O)n12	ZINC000101685208	HD	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@@H]65)[C@H]4C3=O)cc2)CC1	ZINC000101686536	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	ZINC000101702542	HD	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)NC[C@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	ZINC000101726128	HD	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	ZINC000101726130	HD	Annotated	Anodyne	 
N#Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000101726540	HD	Annotated	Mild	
N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000101726544	HD	Annotated	Mild	
CN(C)CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccccc21	ZINC000101727151	HD	Annotated	Anodyne	 
CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccccc21	ZINC000101727156	HD	Annotated	Anodyne	 
Cc1ccc2c(c1)/C(=c1/s/c(=C/c3ccc(O)cc3)c(=O)n1CCN(C)C)C(=O)N2	ZINC000101727976	HD	Annotated	Anodyne	 
Cc1ccc2c(c1)/C(=c1/s/c(=C\c3ccc(O)cc3)c(=O)n1CCN(C)C)C(=O)N2	ZINC000101727979	HD	Annotated	Anodyne	 
C[S@]1(=O)=NC(N2CCN(C(=O)c3ccco3)CC2)=Nc2cc3c(cc21)OCO3	ZINC000101749265	HD	Annotated	Anodyne	
C[S@@]1(=O)=NC(N2CCN(C(=O)c3ccco3)CC2)=Nc2cc3c(cc21)OCO3	ZINC000101749266	HD	Annotated	Anodyne	
COCCn1c(SCC(=O)N2CCOCC2)nc2c3ccccc3nc-2c1O	ZINC000101808016	HD	Annotated	Anodyne	
O=c1c2ncn(COCCO)c2nc2[nH]c(-c3ccc(Br)s3)cn12	ZINC000101809832	HD	Annotated	Anodyne	
CN(C)C(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000101856224	HD	Annotated	Anodyne	
CN(C)C(=O)N1C[C@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000101856237	HD	Annotated	Anodyne	
COC1=C(C/C=C2/Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	ZINC000101856875	HD	Annotated	Mild	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@]4(O)O[C@@H]5O[C@@H]2[C@@]34[C@@H]1O	ZINC000101916518	HD	Annotated	Mild	
C=C1C(=O)[C@]23C[C@@]1(OCC)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000101918947	HD	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CC#N)C[C@@H]43)c(F)c2)C(=O)O1	ZINC000101972105	HD	Annotated	Mild	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/CCO	ZINC000101997840	HD	Annotated	Anodyne	 
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/CCO	ZINC000101997844	HD	Annotated	Anodyne	 
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@H]3O[C@]32C)[C@@H]1C	ZINC000101998218	HD	Annotated	Mild	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/[C@H](C)O	ZINC000102029165	HD	Annotated	Anodyne	 
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/[C@H](C)O	ZINC000102029170	HD	Annotated	Anodyne	 
CC[C@H](C)[C@@H](NC1=C(Cl)C(=O)C(N[C@@H](C)C(=O)OC)=C(Cl)C1=O)C(=O)OC	ZINC000102031993	HD	Annotated	Mild	
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/[C@@H](C)O	ZINC000102042161	HD	Annotated	Anodyne	 
COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/[C@@H](C)O	ZINC000102042168	HD	Annotated	Anodyne	 
N#Cc1c(N)[n+]([O-])c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1[O-]	ZINC000102060906	HD	Annotated	Mild	
CCN(CC)CCCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000102126712	HD	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000102126714	HD	Annotated	Anodyne	 
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000102185133	HD	Annotated	Mild	 
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	ZINC000102188266	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000102188268	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	ZINC000102188272	HD	Annotated	Mild	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCN)C(=O)[C@@]12C	ZINC000102228431	HD	Annotated	Mild	
CN1C(=O)[C@]2(C[C@H]3C(=O)N(C)[C@@]2(C)c2nc4ccccc4c(=O)n23)c2ccccc21	ZINC000102230752	HD	Annotated	Anodyne	
Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C(NC12CC4CC(CC(C4)C1)C2)=CC3=O	ZINC000102245855	HD	Annotated	Mild	
CCN(CC)c1ccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)cc1	ZINC000102248817	HD	Annotated	Anodyne	
COc1ccccc1NC1=CC(=O)c2c(c(C)nc3c2c(=O)n(C)c(=O)n3C)C1=O	ZINC000102259843	HD	Annotated	Mild	
COc1ccc(OC)c(NC2=CC(=O)c3c(cnc4c3c(=O)n(C)c(=O)n4C)C2=O)c1	ZINC000102262404	HD	Annotated	Mild	
Cc1nc2c(c3c1C(=O)C(Nc1ccc([N+](=O)[O-])cc1)=CC3=O)c(=O)n(C)c(=O)n2C	ZINC000102271582	HD	Annotated	Mild	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](OC)[C@H](C)COC(=O)C/C=C\[C@H]1C	ZINC000102327550	HD	Annotated	Anodyne	
O=c1c(O)c(-c2nnc(Cc3ccc(F)cc3)[nH]2)nc2ccc(N3CCOCC3)cn12	ZINC000102405902	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000102420988	HD	Annotated	Anodyne	
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccn2)cc1	ZINC000102584957	HD	Annotated	Mild	 
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1	ZINC000102584964	HD	Annotated	Mild	 
CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C	ZINC000102609901	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H]1C	ZINC000102627692	HD	Annotated	Anodyne	
O=C(NNC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)c1csc(N2CCOCC2)n1	ZINC000102667619	HD	Annotated	Reactive	 
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccn2)/C1=C(/O)c1ccc(F)cc1	ZINC000102696737	HD	Annotated	Mild	 
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(/O)c1ccc(F)cc1	ZINC000102696743	HD	Annotated	Mild	 
CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCN1CCOCC1)[C@@H](Br)C2=O	ZINC000102725467	HD	Annotated	Reactive	 
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCCCN1CCOCC1)[C@@H](Br)C2=O	ZINC000102725471	HD	Annotated	Reactive	 
CC(C)=CCC/C(C)=C/CO/N=C1\[C@@H]2CCn3c(=O)n(C)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12	ZINC000102738394	HD	Annotated	Mild	 
CC[C@@H](/C=C/C=C/C=C/C(=O)c1c(O)c([C@@]2(O)CC[C@H](O)CC2)cn(O)c1=O)CO	ZINC000102809556	HD	Annotated	Mild	
CC[C@H](/C=C/C=C/C=C/C(=O)c1c(O)c([C@@]2(O)CC[C@H](O)CC2)cn(O)c1=O)CO	ZINC000102809558	HD	Annotated	Mild	
Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1CC(C2C(=O)N(C)C(=O)N(C)C2=O)=NN1	ZINC000102828044	HD	Annotated	Anodyne	
Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1CC(C2C(=O)N(C)C(=O)N(C)C2=O)=NN1	ZINC000102828050	HD	Annotated	Anodyne	
Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1CC(C2C(=O)NC(=S)NC2=O)=NN1	ZINC000102892382	HD	Annotated	Anodyne	
Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1CC(C2C(=O)NC(=S)NC2=O)=NN1	ZINC000102892384	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	ZINC000102915473	HD	Annotated	Anodyne	 
Cc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\NC(N)=S	ZINC000102918307	HD	Annotated	Mild	
Cc1ccccc1NC(=O)[C@@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\NC(N)=S	ZINC000102918308	HD	Annotated	Mild	
COc1ccc(N2C(=O)[C@@H]3CN(C)[C@@]4(C(=O)Nc5ccc(OC)cc54)[C@H]3C2=O)cc1	ZINC000102931005	HD	Annotated	Anodyne	 
Cc1c(C(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000102934276	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(CO)/C=C\[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000102935824	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2/C=C(CO)/C=C\[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000102935827	HD	Annotated	Anodyne	 
Cc1ccccc1NC(=O)/C(=N/NC(=O)CC#N)[C@@H]1C(=O)N(c2ccccc2)N=C1N	ZINC000102952278	HD	Annotated	Reactive	
Cc1cccc(C)c1NC(=O)CCCC(=O)[C@@H]1CCC/C1=N\NC(=O)C(=O)NN	ZINC000102953135	HD	Annotated	Reactive	
Cc1cccc(C)c1NC(=O)CCCC(=O)[C@H]1CCC/C1=N\NC(=O)C(=O)NN	ZINC000102953137	HD	Annotated	Reactive	
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc(Br)cc2)[nH]c1=O	ZINC000102975857	HD	Annotated	Anodyne	 
CC(C)[C@H]1CNC(=O)[C@@]2(/C=N/[C@H](C(C)C)CNC(=O)[C@]3(/C=N/1)CCCO3)CCCO2	ZINC000102981237	HD	Annotated	Anodyne	 
C=CCOC(=O)N1c2ccc(O)cc2[C@@]23O[C@]24[C@@H](C)CC(=O)[C@@]3(O)C#C/C=C\C#C[C@H]14	ZINC000102982238	HD	Annotated	Mild	
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@@H](C(N)=O)C[C@@H]4O)c3n2)CC1	ZINC000102993780	HD	Annotated	Anodyne	
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@H](C(N)=O)C[C@@H]4O)c3n2)CC1	ZINC000102993783	HD	Annotated	Anodyne	
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@@H](C(=O)O)C[C@@H]4O)c3n2)CC1	ZINC000102994197	HD	Annotated	Anodyne	 
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@H](C(=O)O)C[C@@H]4O)c3n2)CC1	ZINC000102994201	HD	Annotated	Anodyne	 
O=c1c(OS(=O)(=O)O)c(-c2ccccc2OS(=O)(=O)O)oc2ccccc12	ZINC000103002628	HD	Annotated	Anodyne	
COc1cccc([C@H]2N[C@@](CCSC)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000103004781	HD	Annotated	Clean	 
COc1cccc([C@@H]2N[C@@](CCSC)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	ZINC000103004784	HD	Annotated	Clean	 
Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)/C2=N\NC(N)=S)cc1	ZINC000103010501	HD	Annotated	Mild	
Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)/C2=N\NC(N)=S)cc1	ZINC000103010504	HD	Annotated	Mild	
C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCc1ccccc1)C3=O	ZINC000103023569	HD	Annotated	Mild	
NC(=O)Cc1cc([N+](=O)[O-])ccc1CO[P@](N)(=O)N(CCCl)CCCl	ZINC000103064283	HD	Annotated	Reactive	 
CCCC[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@H]([C@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000103106497	HD	Annotated	Anodyne	 
CCCC[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@@H]([C@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000103106499	HD	Annotated	Anodyne	 
CCCC[C@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@@H]([C@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000103106656	HD	Annotated	Anodyne	 
CCCC[C@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@H]([C@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000103106660	HD	Annotated	Anodyne	 
C[C@@H]1NS(=O)(=O)[C@H]2C[C@H]3C=C[C@]2(O3)[C@H]1OC(=O)c1ccccc1Br	ZINC000103108775	HD	Annotated	Anodyne	 
C=C1[C@H](OC(=O)C(C)C)[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57[C@H]([C@@H]2C[C@@]1(O)[C@H](O)[C@@H]73)N4C6	ZINC000103109541	HD	Annotated	Mild	 
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@H]2OC3=O	ZINC000103109566	HD	Annotated	Mild	 
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@H]2OC3=O	ZINC000103109568	HD	Annotated	Mild	 
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)[C@H]2c2cccnc2)cc1	ZINC000103128690	HD	Annotated	Mild	 
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccnc2)cc1	ZINC000103128692	HD	Annotated	Mild	 
CCOC(=O)[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(Cl)cc1	ZINC000103130984	HD	Annotated	Anodyne	 
CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(Cl)cc1	ZINC000103130988	HD	Annotated	Anodyne	 
CCOC(=O)[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(Cl)cc1	ZINC000103130990	HD	Annotated	Anodyne	 
CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(Cl)cc1	ZINC000103130992	HD	Annotated	Anodyne	 
CCOC(=O)CC(=N)N(NC(=O)CC#N)c1nc(-c2ccccc2)c(C#N)c(=O)n1C	ZINC000103135986	HD	Annotated	Reactive	 
COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F	ZINC000103146406	HD	Annotated	Anodyne	 
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	ZINC000103147697	HD	Annotated	Mild	 
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	ZINC000103147748	HD	Annotated	Mild	 
CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]5(O)CC[C@@H](C)[C@@]5(CC(=O)[C@]24C)[C@H]3O)CCC1=O	ZINC000103148145	HD	Annotated	Mild	 
COc1cccc2c1C(=O)C(NCCOC(=O)[C@@H](NC(C)=O)C(C)C)=C(C)C2=O	ZINC000103174896	HD	Annotated	Mild	 
N=C1C2=C3CCCN3[C@](O)(N3CCOCC3)[C@@H]2NC(=O)N1c1ccc(Cl)cc1	ZINC000103174996	HD	Annotated	Anodyne	 
COc1ccc(NS(=O)(=O)C(F)F)c([C@H](O)c2nc(OC)cc(OC)n2)c1	ZINC000103176324	HD	Annotated	Anodyne	 
COc1ccc(NS(=O)(=O)C(F)F)c([C@@H](O)c2nc(OC)cc(OC)n2)c1	ZINC000103176326	HD	Annotated	Anodyne	 
COc1ccc([C@H](O)c2nc(OC)cc(OC)n2)c(NS(=O)(=O)C(F)F)c1	ZINC000103176339	HD	Annotated	Anodyne	 
COc1ccc([C@@H](O)c2nc(OC)cc(OC)n2)c(NS(=O)(=O)C(F)F)c1	ZINC000103176341	HD	Annotated	Anodyne	 
COC(=O)[C@@]12C[C@@H]3C[C@@H]([C@H](C)O)[C@@H]1NCCc1c2n(c2cc(OC)ccc12)[C@H]3O	ZINC000103179086	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@H]2[C@@H](NN3C(=O)c4ccccc4C3=O)C(=O)N12	ZINC000103180018	HD	Annotated	Anodyne	 
CCC#CCOc1ccc(CCNC(=O)[C@H](CCC)NS(C)(=O)=O)cc1OC	ZINC000103181064	HD	Annotated	Mild	 
CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(C)(=O)=O)C(C)C)cc1OC	ZINC000103181067	HD	Annotated	Mild	 
C=CC[C@@H](NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CCC)c(OC)c1	ZINC000103182368	HD	Annotated	Mild	 
C=CC[C@H](NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CCC)c(OC)c1	ZINC000103182371	HD	Annotated	Mild	 
COC(=O)C1=C[C@@H]2C3=C(NCCCN)c4cc(C(=O)OC)ccc4N(C)C3=N[C@H]2C=C1	ZINC000103185321	HD	Annotated	Anodyne	 
COC(=O)C1=C[C@@H]2C3=C(NCCCN)c4cc(C(=O)OC)ccc4N(C)C3=N[C@@H]2C=C1	ZINC000103185323	HD	Annotated	Anodyne	 
COC(=O)C1=C[C@H]2C3=C(NCCCN)c4cc(C(=O)OC)ccc4N(C)C3=N[C@H]2C=C1	ZINC000103185325	HD	Annotated	Anodyne	 
COC(=O)C1=C[C@H]2C3=C(NCCCN)c4cc(C(=O)OC)ccc4N(C)C3=N[C@@H]2C=C1	ZINC000103185326	HD	Annotated	Anodyne	 
CCN1C[C@]2(COC)CC[C@H](OC)[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	ZINC000103189958	HD	Annotated	Anodyne	 
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N12	ZINC000103195394	HD	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)cc1O	ZINC000103196950	HD	Annotated	Reactive	 
COc1ccc([C@H]2[C@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)cc1O	ZINC000103196952	HD	Annotated	Reactive	 
COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)cc1O	ZINC000103196954	HD	Annotated	Reactive	 
COc1ccc([C@H]2[C@@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)cc1O	ZINC000103196956	HD	Annotated	Reactive	 
COc1cc([C@@H]2[C@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)ccc1O	ZINC000103197020	HD	Annotated	Reactive	 
COc1cc([C@H]2[C@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)ccc1O	ZINC000103197023	HD	Annotated	Reactive	 
COc1cc([C@@H]2[C@@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)ccc1O	ZINC000103197026	HD	Annotated	Reactive	 
COc1cc([C@H]2[C@@H](Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)ccc1O	ZINC000103197028	HD	Annotated	Reactive	 
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1	ZINC000103199240	HD	Annotated	Anodyne	 
COc1cc(C(=O)Oc2ccc(C[C@H]3NC(=S)NC3=O)cc2)cc(OC)c1OC	ZINC000103199382	HD	Annotated	Anodyne	 
COc1cc(C(=O)Oc2ccc(C[C@@H]3NC(=S)NC3=O)cc2)cc(OC)c1OC	ZINC000103199384	HD	Annotated	Anodyne	 
O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000103199398	HD	Annotated	Bother	 
O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000103199402	HD	Annotated	Bother	 
C[C@@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23	ZINC000103202553	HD	Annotated	Anodyne	 
CCc1nnc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC(C)C)CC(=O)NO)s1	ZINC000103204153	HD	Annotated	Bother	 
CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N2CCOCC2)nn1)SC	ZINC000103209047	HD	Annotated	Reactive	 
CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N2CCOCC2)nn1)C(C)C	ZINC000103222721	HD	Annotated	Reactive	 
CC[C@H](O[P@](=O)(CC[C@H](N)C(=O)O)Oc1ccccc1)C(=O)NCC(=O)O	ZINC000103233410	HD	Annotated	Anodyne	 
O=C(CO[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO	ZINC000103233457	HD	Annotated	Mild	 
O=C(CO[C@@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO	ZINC000103233459	HD	Annotated	Mild	 
NC(=S)NN1C(=O)C(c2c[nH]c3ccccc23)=C(c2n[nH]c3ncccc23)C1=O	ZINC000103233925	HD	Annotated	Anodyne	 
COC(=O)CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2n[nH]c3ncccc23)C1=O	ZINC000103233927	HD	Annotated	Anodyne	 
O=C1NC(=O)C(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)C(=O)N1	ZINC000103235922	HD	Annotated	Mild	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccccn3)c(F)c2)C(=O)O1	ZINC000103238715	HD	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3ccccn3)c(F)c2)C(=O)O1	ZINC000103238717	HD	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3cccnc3)c(F)c2)C(=O)O1	ZINC000103238720	HD	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3cccnc3)c(F)c2)C(=O)O1	ZINC000103238722	HD	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccncc3)c(F)c2)C(=O)O1	ZINC000103238724	HD	Annotated	Anodyne	 
COC[C@H]1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000103240345	HD	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)(COC(C)=O)[C@H]1C[C@H]3O	ZINC000103240356	HD	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)(COC(C)=O)[C@H]1C[C@H]3O	ZINC000103240358	HD	Annotated	Anodyne	
CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21	ZINC000103250609	HD	Annotated	Anodyne	 
COc1cnc2c(c1)C(=O)c1c-2n(CCCNCCO)c(=O)c2cc([N+](=O)[O-])ccc12	ZINC000103250722	HD	Annotated	Bother	 
C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O	ZINC000103251257	HD	Annotated	Mild	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNCCC(C)C)c(F)c2)C(=O)O1	ZINC000103251735	HD	Annotated	Anodyne	 
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12	ZINC000103253309	HD	Annotated	Anodyne	
C=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1	ZINC000103253572	HD	Annotated	Anodyne	 
C=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCOCC3)nc2OC)n1	ZINC000103253574	HD	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3ccncc3)c(F)c2)C(=O)O1	ZINC000103254650	HD	Annotated	Anodyne	 
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNCCC(C)C)c(F)c2)C(=O)O1	ZINC000103254663	HD	Annotated	Anodyne	 
CCC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1	ZINC000103254968	HD	Annotated	Anodyne	 
COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1nccc(NC(C)=O)n1	ZINC000103254978	HD	Annotated	Anodyne	 
CCOC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O	ZINC000103256600	HD	Annotated	Anodyne	
NCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCN)nn5)nc4c3n2)nn1	ZINC000103257639	HD	Annotated	Bother	 
CCOC(=O)C1=C(C)N(C(C(=O)OCC)C(=O)OCC)C(C)=C(C(=O)OCC)C1	ZINC000103258819	HD	Annotated	Anodyne	 
COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	ZINC000103261974	HD	Annotated	Anodyne	
O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc(O)cc1	ZINC000103261976	HD	Annotated	Anodyne	
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(OC(F)(F)F)cccc21	ZINC000103262531	HD	Annotated	Anodyne	
NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)cc1	ZINC000103269635	HD	Annotated	Bother	 
C[C@H]1CCC[C@H](SC[C@@H](O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000103273741	HD	Annotated	Anodyne	 
CCc1cc(C)cc(CC)c1-c1c(OS(=O)(=O)N(C)C)n2n(c1=O)CCOCC2	ZINC000103274644	HD	Annotated	Anodyne	 
CC1=CC2=NC(=O)/C(=C\NNC(=O)c3ccc(Br)cc3)C(=O)N2C=C1	ZINC000103278685	HD	Annotated	Reactive	 
O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O	ZINC000103282039	HD	Annotated	Anodyne	 
COc1cc(-c2nnc(NC(=O)C[C@H]3SC(=O)NC3=O)s2)cc(OC)c1OC	ZINC000103282968	HD	Annotated	Anodyne	 
COc1cc(-c2nnc(NC(=O)C[C@@H]3SC(=O)NC3=O)s2)cc(OC)c1OC	ZINC000103282971	HD	Annotated	Anodyne	 
C/C=C1/C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	ZINC000103287942	HD	Annotated	Mild	
Cc1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1	ZINC000103288834	HD	Annotated	Anodyne	 
O=c1[nH]c(CSc2nc3cc(-c4ccccc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1	ZINC000103288844	HD	Annotated	Anodyne	 
O=c1[nH]c(CSc2nc3c(-c4ccccc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1	ZINC000103288861	HD	Annotated	Anodyne	 
O=c1[nH]c(CSc2nc3c(-c4ccc(F)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1	ZINC000103288864	HD	Annotated	Anodyne	 
Cc1ccc(-c2cnn3c(=O)[nH]c(SCc4[nH]c(=O)[nH]c(=O)c4Cl)nc23)cc1	ZINC000103288874	HD	Annotated	Anodyne	 
O=c1[nH]c(CSc2nc3cc(-c4ccc(F)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1	ZINC000103288895	HD	Annotated	Anodyne	 
CC(=O)OC[C@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1O)[C@H](C)[C@@H](O)[C@@H]2O	ZINC000103290506	HD	Annotated	Anodyne	 
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/O)cn1c23	ZINC000103290976	HD	Annotated	Reactive	 
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/O)cn1c23	ZINC000103290978	HD	Annotated	Reactive	 
Nc1nc(C(=O)CCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1	ZINC000103298105	HD	Annotated	Anodyne	 
O=C1CNCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2	ZINC000103302833	HD	Annotated	Mild	 
O=C1CNCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2	ZINC000103302835	HD	Annotated	Mild	 
O=C(NCCN1CCOCC1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12	ZINC000103303005	HD	Annotated	Anodyne	 
CNC(=N)N1C=C[C@H]2C=C[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]25C1	ZINC000103524767	HD	Annotated	Anodyne	in-vitro biogenic
CNC[C@@H]1C=CN2C[C@@]13[C@H]1CC4=C(C(=O)O)[C@@H](O)C[C@]43[C@H](C)C[C@H]1C#CC/N=C\2NC	ZINC000103524801	HD	Annotated	Mild	in-vitro biogenic
CNC[C@@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCC[C@@H]4[C@@H](O)C(C(=O)O)=C(C1)[C@]432	ZINC000103524807	HD	Annotated	Anodyne	in-vitro biogenic
CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)O)=C3C[C@@H]2[C@]42CC=CN1C2	ZINC000103524848	HD	Annotated	Mild	in-vitro biogenic
CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@H](C=O)C(C(=O)O)=C3C1	ZINC000103524868	HD	Annotated	Mild	in-vitro biogenic
CNCCNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	ZINC000103524877	HD	Annotated	Mild	in-vitro biogenic
CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23CCC(C(=O)O)=C3C1	ZINC000103524892	HD	Annotated	Anodyne	in-vitro biogenic
CNCCNC(=N)N1C=C[C@H](CNC)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23CCC(C(=O)O)=C3C1	ZINC000103524974	HD	Annotated	Anodyne	in-vitro biogenic
CCOC(=O)C1=C2N=C(S[C@H](C(C)=O)C(=O)OCC)c3ccccc3N2NN1	ZINC000103527628	HD	Annotated	Anodyne	
CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/C23CN4CN(CN(C4)C2)C3)=C1O	ZINC000103529476	HD	Annotated	Mild	 
O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCN(C(=O)c2ccco2)CC1	ZINC000103535960	HD	Annotated	Anodyne	 
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](O)[C@@H]1[C@@H](O)[C@H]73	ZINC000103556106	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3[C@@H](OC(C)=O)C[C@@H]14	ZINC000103572024	HD	Annotated	Mild	in-vitro biogenic
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@@]1(C[C@H](OC(C)=O)c1ccoc1)[C@H](O)OC[C@]342	ZINC000103585203	HD	Annotated	Mild	in-vitro biogenic
CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Br)s3)c(=O)n2[nH]1	ZINC000103695807	HD	Annotated	Anodyne	 
COc1ccccc1C1=C(C(F)(F)F)NN/C1=C1\C=CC(OCC(=O)NN)=CC1=O	ZINC000103761643	HD	Annotated	Reactive	 
CCN(CC)S(=O)(=O)c1cccc(C(=O)NN/C(C)=C2\C=CC(=O)C=C2O)c1	ZINC000103788049	HD	Annotated	Reactive	 
C=CCn1c(SCC(=O)N2CCOCC2)nc(=O)c(Cc2ccccc2)c1O	ZINC000103834077	HD	Annotated	Mild	 
CC1CCN(C(=O)C2CCC(C/N=c3/c(N4CCOCC4)c(O)c3=O)CC2)CC1	ZINC000103902807	HD	Annotated	Anodyne	
COc1ccc(CCNC(=O)C2=C/C(=C3/C=C(Cl)C=CC3=O)NN2)cc1OC	ZINC000103918023	HD	Annotated	Mild	 
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@H](C[C@H]23)[C@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(C)=O	ZINC000103940954	HD	Annotated	Anodyne	
CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@H](C[C@@H]32)[C@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(C)=O	ZINC000103940960	HD	Annotated	Anodyne	
CC(C)N1C(=O)/C(=N\NC(=O)Cc2csc(N3CCOCC3)n2)c2ccccc21	ZINC000104004602	HD	Annotated	Reactive	 
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000104016517	HD	Annotated	Mild	 
COC1=CC(=C2NN=C(SCC(=O)Nc3cc(C)on3)N2C)C=C(OC)C1=O	ZINC000104024762	HD	Annotated	Mild	 
CCN1C(SCC(=O)N(C(C)C)C(C)C)=NN/C1=C1\C=c2ccccc2=CC1=O	ZINC000104024804	HD	Annotated	Mild	 
NC(=O)C1CCN(C(=O)C2=CC3=N[C@H](c4ccco4)C[C@H](C(F)(F)F)N3N2)CC1	ZINC000104038504	HD	Annotated	Anodyne	 
NC(=O)C1CCN(C(=O)C2=CC3=N[C@@H](c4ccco4)C[C@H](C(F)(F)F)N3N2)CC1	ZINC000104038509	HD	Annotated	Anodyne	 
NC(=O)C1CCN(C(=O)C2=CC3=N[C@H](c4ccco4)C[C@@H](C(F)(F)F)N3N2)CC1	ZINC000104038513	HD	Annotated	Anodyne	 
NC(=O)C1CCN(C(=O)C2=CC3=N[C@@H](c4ccco4)C[C@@H](C(F)(F)F)N3N2)CC1	ZINC000104038519	HD	Annotated	Anodyne	 
COc1cccc([C@H]2N[C@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O	ZINC000104112280	HD	Annotated	Clean	 
CCCCCCC1=Cc2c/c(=C3\NN/C(=C4\C=CC=CC4=O)O3)c(=O)oc2=CC1=O	ZINC000104169828	HD	Annotated	Mild	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N\Cc1ccccc1	ZINC000104188693	HD	Annotated	Mild	 
CCC/N=C1/N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12	ZINC000104188775	HD	Annotated	Mild	 
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N\C	ZINC000104188802	HD	Annotated	Mild	 
CC(C)[C@@H]1CNC(=O)[C@]2(/C=N/[C@H](C(C)C)CNC(=O)[C@]3(/C=N/1)CCCO3)CCCO2	ZINC000104208608	HD	Annotated	Anodyne	 
O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1	ZINC000104301986	HD	Annotated	Anodyne	
O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1	ZINC000104301991	HD	Annotated	Anodyne	
COc1cc(=O)oc(/C=C\C=C\C=C/[C@@]2(C)O[C@]3(C)[C@@H](O)[C@](C)(O[C@H]3O)[C@H]2O)c1C	ZINC000104367318	HD	Annotated	Anodyne	in-man
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@]3(C)[C@@H](O)[C@](C)(O[C@H]3O)[C@H]2O)c1C	ZINC000104367320	HD	Annotated	Anodyne	in-man
COc1cc(=O)oc(/C=C\C=C\C=C/[C@@]2(C)O[C@]3(C)[C@@H](O)[C@](C)(O[C@H]3O)[C@@H]2O)c1C	ZINC000104367323	HD	Annotated	Anodyne	in-man
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@]3(C)[C@@H](O)[C@](C)(O[C@H]3O)[C@@H]2O)c1C	ZINC000104367326	HD	Annotated	Anodyne	in-man
C=CCN1C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	ZINC000104410636	HD	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@@H](O)[C@@H]12	ZINC000104966740	HD	Annotated	Mild	
CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1O)[C@H]32	ZINC000105126996	HD	Annotated	Anodyne	
CC(=O)OC[C@@H]1O[C@](COC(C)=O)(c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000105156299	HD	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@](COC(C)=O)(c2ccc(C)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000105156306	HD	Annotated	Anodyne	 
COCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccccc1F	ZINC000105179902	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000105236918	HD	Annotated	Anodyne	
COC(=O)C1(C(=O)OC)[C@@H]2[C@H]1C(=O)[C@@H]1[C@@H]2C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000105281134	HD	Annotated	Anodyne	 
COC(=O)C1(C(=O)OC)[C@H]2[C@H]3[C@@H](C(=O)[C@H]21)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000105281137	HD	Annotated	Anodyne	 
CC1(C)OC[C@H]([C@@H]2O[C@H](On3nnc4ccc(Cl)cc43)[C@H]3OC(C)(C)O[C@H]23)O1	ZINC000105389175	HD	Annotated	Anodyne	 
O=C1OC(=O)[C@@H]2[C@@H]1C1C(c3ccccc3)=C(c3ccccc3)C2(O)[C@@H]2C(=O)OC(=O)[C@@H]12	ZINC000105490032	HD	Annotated	Reactive	 
C=CCOC(=O)N1c2ccc(O)cc2[C@@]23O[C@]24[C@@H](C)CC(=O)[C@@]3(O)C#C/C=C/C#C[C@H]14	ZINC000105521984	HD	Annotated	Mild	
CSC[C@@H]1N/C(=C2/CC=CC2=O)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	ZINC000105567465	HD	Annotated	Mild	investigational
COc1cc(O)c2c(c1)C=C1C[C@@]3(O)CC(O)=C(C(C)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	ZINC000105576375	HD	Annotated	Mild	in-vitro
COc1cc(O)c2c(c1)C=C1C[C@]3(O)CC(O)=C(C(C)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	ZINC000105576377	HD	Annotated	Mild	in-vitro
COc1cc(O)c2c(c1)C=C1C[C@@]3(O)CC(O)=C(C(C)=O)C(=O)[C@]3(O)C(O)=C1C2=O	ZINC000105576380	HD	Annotated	Mild	in-vitro
COc1cc(O)c2c(c1)C=C1C[C@]3(O)CC(O)=C(C(C)=O)C(=O)[C@]3(O)C(O)=C1C2=O	ZINC000105576383	HD	Annotated	Mild	in-vitro
Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	ZINC000110684161	HD	Annotated	Anodyne	
Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	ZINC000110684164	HD	Annotated	Anodyne	
Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	ZINC000110684168	HD	Annotated	Anodyne	
Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	ZINC000110684172	HD	Annotated	Anodyne	
C=c1[nH]n(CCC#N)c(=O)/c1=C\c1cc(OC)c(OC(C)C)cc1Br	ZINC000110920461	HD	Annotated	Mild	
NC(=O)c1cc(N2CCC(N)CC2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12	ZINC000113198039	HD	Annotated	Anodyne	 
CN1CCN(c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3n2)CC1	ZINC000113204676	HD	Annotated	Anodyne	 
Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cc[nH]n1	ZINC000113369330	HD	Annotated	Anodyne	 
Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cocn1	ZINC000113373080	HD	Annotated	Anodyne	 
Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1	ZINC000113374763	HD	Annotated	Anodyne	 
CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1	ZINC000113566734	HD	Annotated	Mild	
COc1ccccc1[C@@H](CNS(C)(=O)=O)Nc1ncnc2c(C(N)=O)cccc12	ZINC000114345882	HD	Annotated	Anodyne	
COc1ccccc1[C@H](CNS(C)(=O)=O)Nc1ncnc2c(C(N)=O)cccc12	ZINC000114345885	HD	Annotated	Anodyne	
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1	ZINC000114349651	HD	Annotated	Anodyne	
C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1	ZINC000114349652	HD	Annotated	Anodyne	
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@H]2CNC(=O)C2)c1	ZINC000114349654	HD	Annotated	Anodyne	
C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@H]2CNC(=O)C2)c1	ZINC000114349656	HD	Annotated	Anodyne	
COc1cc(C[C@@]2(O)C(=O)O[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)ccc1O	ZINC000114357317	HD	Annotated	Anodyne	
Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2s1	ZINC000114397803	HD	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F	ZINC000114657835	HD	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@H]1c1cc(F)ccc1F	ZINC000114657837	HD	Annotated	Anodyne	
Cc1nn(C2CCCCC2)c2sc(C(=O)NCCN3CCN(C)C(=O)C3=O)cc12	ZINC000114713202	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCCO)n[nH]c2-3)C(=O)O1	ZINC000011524586	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F	ZINC000011524790	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c(I)c2)C(=O)O1	ZINC000011524859	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1CN(c2ccc(C(C)=O)c(I)c2)C(=O)O1	ZINC000011524860	HD	Annotated	Anodyne	
N[C@H]1C[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1OCSc1ccnc2cc(C(F)(F)F)ccc12	ZINC000011525134	HD	Annotated	Anodyne	
N[C@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@H]1OCSc1ccnc2cc(C(F)(F)F)ccc12	ZINC000011525136	HD	Annotated	Anodyne	
CC(=O)C1=C(O)[C@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O	ZINC000011616886	HD	Annotated	Mild	
CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Cn2nnnc2CN2CCCCCC2)C1	ZINC000011661351	HD	Annotated	Anodyne	 
CCN(CC)C(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCCCC2)C1	ZINC000011661352	HD	Annotated	Anodyne	 
CC(C)N(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1	ZINC000011663132	HD	Annotated	Anodyne	 
CC(C)N(Cc1nccn1C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1	ZINC000011663133	HD	Annotated	Anodyne	 
CC(C)Cn1c(CN2CCC(N3CCSCC3)CC2)cnc1S(C)(=O)=O	ZINC000011663996	HD	Annotated	Anodyne	 
O=C(C1CCN(C2CCN(Cc3cccc4c3OCO4)CC2)CC1)N1CCOCC1	ZINC000011704902	HD	Annotated	Anodyne	 
COc1ccccc1OCC(=O)NC[C@@H]1CCCN(C(=O)CN2CCCC2=O)C1	ZINC000011765614	HD	Annotated	Anodyne	 
COc1ccccc1OCC(=O)NC[C@H]1CCCN(C(=O)CN2CCCC2=O)C1	ZINC000011765626	HD	Annotated	Anodyne	 
CCOC(=O)c1n[nH]cc1CN(CC1CCN(CCOC)CC1)C[C@@H]1CCCO1	ZINC000011816600	HD	Annotated	Anodyne	 
CCOC(=O)c1n[nH]cc1CN(CC1CCN(CCOC)CC1)C[C@H]1CCCO1	ZINC000011816601	HD	Annotated	Anodyne	 
COC(=O)[C@@H]1CCCCN1Cc1c(C(=O)N2CCCN(C)CC2)nc2sccn12	ZINC000011819285	HD	Annotated	Anodyne	 
COc1ccccc1O[C@@H]1O[C@@H]2CO[C@@H](c3ccco3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	ZINC000011859891	HD	Annotated	Anodyne	 
COc1ccccc1O[C@H]1O[C@@H]2CO[C@@H](c3ccco3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	ZINC000011859892	HD	Annotated	Anodyne	 
COc1ccccc1O[C@@H]1O[C@H]2CO[C@@H](c3ccco3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	ZINC000011859893	HD	Annotated	Anodyne	 
COc1ccccc1O[C@H]1O[C@H]2CO[C@@H](c3ccco3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	ZINC000011859894	HD	Annotated	Anodyne	 
Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H](O)C2)CC(=O)N(Cc2cccnc2)C1=O	ZINC000011882176	HD	Annotated	Anodyne	 
Cc1ccccc1[C@]1(CC(=O)N2CCC[C@@H](O)C2)CC(=O)N(Cc2cccnc2)C1=O	ZINC000011882177	HD	Annotated	Anodyne	 
Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@H](O)C2)CC(=O)N(Cc2cccnc2)C1=O	ZINC000011882178	HD	Annotated	Anodyne	 
Cc1ccccc1[C@]1(CC(=O)N2CCC[C@H](O)C2)CC(=O)N(Cc2cccnc2)C1=O	ZINC000011882179	HD	Annotated	Anodyne	 
COCCCn1c(CN2CCC(N3CCSCC3)CC2)cnc1S(C)(=O)=O	ZINC000011934199	HD	Annotated	Anodyne	 
O=C(Cn1nnnc1CN1CCCCCC1)NCc1ccc(N2CCOCC2)cc1	ZINC000011937716	HD	Annotated	Clean	 
Cn1c2c(c3ccc(-n4ncc(OCc5ccc(F)cn5)cc4=O)nc31)CCNCC2	ZINC000115012403	HD	Annotated	Anodyne	
O=C(NC[C@H](O)CO)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	ZINC000115106472	HD	Annotated	Anodyne	
O=C(NC[C@@H](O)CO)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	ZINC000115106476	HD	Annotated	Anodyne	
COc1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCC(=O)NC3)n2)cc1OC	ZINC000115621911	HD	Annotated	Anodyne	
COc1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@H]3CCC(=O)NC3)n2)cc1OC	ZINC000115621913	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(CC(=O)N4CCOCC4)cc3)nc(NC3CC3)c2c1=O	ZINC000115621915	HD	Annotated	Anodyne	
COCCNc1nc(-c2ccc(OC)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12	ZINC000115621943	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O	ZINC000115621973	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCCC4=O)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	ZINC000115621980	HD	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc(CCN3CCNC(=O)C3)cc2)cc2ncn(C)c(=O)c12	ZINC000115622246	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(N[C@@H]3CCC(=O)NC3)c2c1=O	ZINC000115622279	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(N[C@H]3CCC(=O)NC3)c2c1=O	ZINC000115622281	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(CO)C4)n3)cc2)CC1	ZINC000115622283	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	ZINC000115622355	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCNC3)c2c1=O	ZINC000115622485	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	ZINC000115622677	HD	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc(NCCN3CCOCC3)nc2)cc2ncn(C)c(=O)c12	ZINC000115624023	HD	Annotated	Anodyne	
COC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12	ZINC000115624118	HD	Annotated	Anodyne	
CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCOC)n2)cc1S(C)(=O)=O	ZINC000115624182	HD	Annotated	Anodyne	
CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1	ZINC000115624449	HD	Annotated	Anodyne	
COC(=O)CCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12	ZINC000115624503	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@@H](O)C3)c2c1=O	ZINC000115624542	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2)CC1	ZINC000115624567	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@@H](CO)C3)c2c1=O	ZINC000115624675	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@@H](N)C4)n3)cc2)CC1	ZINC000115624780	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc([C@@H]4CCC(=O)N4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	ZINC000115624915	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc([C@H]4CCC(=O)N4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	ZINC000115624918	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(CCN4CCNC(=O)C4)cc3)nc(NC3CC3)c2c1=O	ZINC000115624941	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@@H]3CCC(=O)NC3)c2c1=O	ZINC000115625232	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCC(=O)NC3)c2c1=O	ZINC000115625234	HD	Annotated	Anodyne	
COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O	ZINC000115625404	HD	Annotated	Anodyne	
CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCOC)n3)cn2)CC1	ZINC000115625458	HD	Annotated	Anodyne	
COC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12	ZINC000115625463	HD	Annotated	Anodyne	
COC(=O)NCCNc1nc(-c2ccc(OC)c(OC)c2)cc2ncn(C)c(=O)c12	ZINC000115625570	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)CC3)c2c1=O	ZINC000115625622	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(OC[C@H]3CCNC3)c2c1=O	ZINC000115625648	HD	Annotated	Anodyne	
CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@H](C)CO)n3)cc2)CC1	ZINC000115625658	HD	Annotated	Anodyne	
CCNc1nc(-c2ccc(S(=O)(=O)CCN(C)C)cc2)cc2ncn(C)c(=O)c12	ZINC000115625809	HD	Annotated	Anodyne	
CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O	ZINC000115625859	HD	Annotated	Anodyne	
COCCNc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12	ZINC000115625937	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CCC(=O)N3)c2c1=O	ZINC000115625943	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC(CO)C3)c2c1=O	ZINC000115625995	HD	Annotated	Anodyne	
CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCO)n3)cc2)CC1	ZINC000115626002	HD	Annotated	Anodyne	
C[C@@H](CO)Nc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc2ncn(C)c(=O)c12	ZINC000115626035	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCS(C)(=O)=O)c2c1=O	ZINC000115626383	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@H](O)C3)c2c1=O	ZINC000115626419	HD	Annotated	Anodyne	
CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)ccc21	ZINC000115626621	HD	Annotated	Anodyne	
O=c1[nH]cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@H](CO)C3)c12	ZINC000115626691	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC[C@@H](CO)C3)c2c1=O	ZINC000115626717	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC[C@H](CO)C3)c2c1=O	ZINC000115626719	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@@H](O)C4)n3)cc2)CC1	ZINC000115626724	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](N)C4)n3)cc2)CC1	ZINC000115626758	HD	Annotated	Anodyne	
C[C@H](CO)Nc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc2ncn(C)c(=O)c12	ZINC000115626766	HD	Annotated	Anodyne	
CN1CCN(c2ccc3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1	ZINC000116236520	HD	Annotated	Anodyne	 
Nc1nc2c3ccc(C(=O)NCCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1	ZINC000116238513	HD	Annotated	Anodyne	 
COc1cccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1-n1ccnn1	ZINC000116597657	HD	Annotated	Anodyne	
COc1cccc(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1-n1ccnn1	ZINC000116597660	HD	Annotated	Anodyne	
COc1cccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c1-n1ccnn1	ZINC000116597662	HD	Annotated	Anodyne	
Cc1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)cc(=O)[nH]1	ZINC000116822875	HD	Annotated	Anodyne	
Cc1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)cc(=O)[nH]1	ZINC000116822876	HD	Annotated	Anodyne	
Cc1nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)cc(=O)[nH]1	ZINC000116822878	HD	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(C)nc4-n4ccnn4)C[C@H]3C2)n1	ZINC000116823124	HD	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccc(C)nc4-n4ccnn4)C[C@H]3C2)n1	ZINC000116823125	HD	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(C)nc4-n4ccnn4)C[C@@H]3C2)n1	ZINC000116823127	HD	Annotated	Anodyne	
Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)ncc1F	ZINC000116824766	HD	Annotated	Anodyne	
Cc1nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)ncc1F	ZINC000116824768	HD	Annotated	Anodyne	
Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)ncc1F	ZINC000116824770	HD	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C)nc4-n4ccnn4)C[C@@H]32)n1	ZINC000116826531	HD	Annotated	Anodyne	
COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1	ZINC000116828686	HD	Annotated	Anodyne	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC=C2C1=CC(=O)OC1	ZINC000118938789	HD	Annotated	Mild	 
CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCOCC3)c2n1C	ZINC000012047652	HD	Annotated	Anodyne	 
NC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O	ZINC000012121919	HD	Annotated	Anodyne	 
NC(=O)[C@@H]1CCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O	ZINC000012121926	HD	Annotated	Anodyne	 
Cc1nc(N2CCC[C@@H]2C(=O)NC(C)(C)CO)nc2cc(S(C)(=O)=O)ccc12	ZINC000012184546	HD	Annotated	Anodyne	 
Cc1nc(N2CCC[C@H]2C(=O)NC(C)(C)CO)nc2cc(S(C)(=O)=O)ccc12	ZINC000012184549	HD	Annotated	Anodyne	 
COc1cccc(CN2CCN(c3nc4nonc4nc3N3CCCCC3)CC2=O)c1	ZINC000012201902	HD	Annotated	Anodyne	 
CC(C)Cn1c(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cnc1S(C)(=O)=O	ZINC000012300536	HD	Annotated	Anodyne	 
CC(C)Cn1c(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cnc1S(C)(=O)=O	ZINC000012300538	HD	Annotated	Anodyne	 
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	ZINC000012319105	HD	Annotated	Anodyne	
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	ZINC000012319106	HD	Annotated	Anodyne	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	ZINC000012319108	HD	Annotated	Anodyne	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	ZINC000012319110	HD	Annotated	Anodyne	
CN(CCn1ccnc1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F	ZINC000012429650	HD	Annotated	Anodyne	 
CN(CCn1ccnc1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F	ZINC000012429651	HD	Annotated	Anodyne	 
O=C(NCCN1CCNC1=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1	ZINC000012430121	HD	Annotated	Anodyne	 
O=C(NCCN1CCNC1=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1	ZINC000012430122	HD	Annotated	Anodyne	 
CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCc1ccccn1	ZINC000012431926	HD	Annotated	Anodyne	 
CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N(C)CCc1ccccn1	ZINC000012431927	HD	Annotated	Anodyne	 
COc1cccc(CN2C[C@@H](C(=O)NCCc3cn4cccnc4n3)CCC2=O)c1	ZINC000012431951	HD	Annotated	Anodyne	 
COc1cccc(CN2C[C@H](C(=O)NCCc3cn4cccnc4n3)CCC2=O)c1	ZINC000012431952	HD	Annotated	Anodyne	 
Cc1cccc2nc(CNC(=O)C[C@H]3C(=O)NCCN3Cc3cccc(F)c3)cn12	ZINC000012433767	HD	Annotated	Anodyne	 
Cc1cccc2nc(CNC(=O)C[C@@H]3C(=O)NCCN3Cc3cccc(F)c3)cn12	ZINC000012433768	HD	Annotated	Anodyne	 
COCc1cc(CN(C)C(=O)[C@@H]2CCC(=O)N(Cc3cccc(OC)c3)C2)n[nH]1	ZINC000012438919	HD	Annotated	Anodyne	 
COCc1cc(CN(C)C(=O)[C@H]2CCC(=O)N(Cc3cccc(OC)c3)C2)n[nH]1	ZINC000012438920	HD	Annotated	Anodyne	 
Cn1nnnc1SCCNC(=O)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1	ZINC000012439746	HD	Annotated	Anodyne	 
Cn1nnnc1SCCNC(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1	ZINC000012439747	HD	Annotated	Anodyne	 
CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCc1cnn(C)c1	ZINC000012440219	HD	Annotated	Anodyne	 
CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N(C)CCc1cnn(C)c1	ZINC000012440221	HD	Annotated	Anodyne	 
COCCCn1c(CN2CCC[C@@H](CN3CCCC3=O)C2)cnc1S(C)(=O)=O	ZINC000012445204	HD	Annotated	Anodyne	 
COCCCn1c(CN2CCC[C@H](CN3CCCC3=O)C2)cnc1S(C)(=O)=O	ZINC000012445206	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]3C1=O	ZINC000012469251	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]3C1=O	ZINC000012469256	HD	Annotated	Anodyne	 
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(C)=O	ZINC000012469924	HD	Annotated	Bother	 
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(C)=O	ZINC000012469930	HD	Annotated	Bother	 
C=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2	ZINC000012470252	HD	Annotated	Mild	
C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2	ZINC000012470258	HD	Annotated	Mild	
CC(=O)NCC(=O)N(CCCN(C)C)CC1CCN(C2Cc3ccccc3C2)CC1	ZINC000012470481	HD	Annotated	Anodyne	 
Cc1ccc(C(=O)Nc2nnc(CC(=O)NN/C=C3/C=CC(=O)C(O)=C3)s2)cc1	ZINC000012470946	HD	Annotated	Reactive	 
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000012471589	HD	Annotated	Mild	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000012471594	HD	Annotated	Mild	
COc1ccc(CC(=O)NN/C=C2\C=C([N+](=O)[O-])C=C(Br)C2=O)cc1	ZINC000012475509	HD	Annotated	Reactive	 
C=C1CCN([C@@H](CC(C)C)C(=O)NN2CCOCC2)S(=O)(=O)c2ccccc21	ZINC000012478877	HD	Annotated	Mild	 
Cc1ccc(-n2[nH]c(C)c(/C=c3/cc/c(=C4\C=C([N+](=O)[O-])C=CC4=O)o3)c2=O)cc1	ZINC000012480657	HD	Annotated	Mild	
CC[C@@H](O)C[C@@H](O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O	ZINC000012504441	HD	Annotated	Clean	in-vitro
CC[C@H](O)C[C@@H](O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O	ZINC000012504442	HD	Annotated	Clean	in-vivo
COc1ccccc1OCC(=O)NC[C@@H]1CCCN(C(=O)CCN2CCCO2)C1	ZINC000012582920	HD	Annotated	Anodyne	 
COc1ccccc1OCC(=O)NC[C@H]1CCCN(C(=O)CCN2CCCO2)C1	ZINC000012582926	HD	Annotated	Anodyne	 
CC(C)(C)OC(=O)[C@@H]([C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)N1C(=O)c2ccccc2C1=O	ZINC000012671249	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@@H]([C@H]1N[C@@H](C(=O)O)C(C)(C)S1)N1C(=O)c2ccccc2C1=O	ZINC000012671255	HD	Annotated	Anodyne	
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nccs2)cc1OC	ZINC000012709436	HD	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nccs2)cc1OC	ZINC000012709439	HD	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)c3ccccc3NC(=O)[C@@H]21	ZINC000012726616	HD	Annotated	Anodyne	 
CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2csc(C)n2)cc1	ZINC000012752359	HD	Annotated	Anodyne	 
CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2csc(C)n2)cc1	ZINC000012752365	HD	Annotated	Anodyne	 
O=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1csc(N2CCOCC2)n1	ZINC000012868397	HD	Annotated	Reactive	 
CC1(C)OC[C@@H]([C@@H]2O[C@@H](On3nnc4ccc(Cl)cc43)[C@@H]3OC(C)(C)O[C@@H]23)O1	ZINC000013099516	HD	Annotated	Anodyne	
CC1(C)OC[C@H]([C@@H]2O[C@@H](On3nnc4ccc(Cl)cc43)[C@@H]3OC(C)(C)O[C@@H]23)O1	ZINC000013099517	HD	Annotated	Anodyne	
CC1(C)OC[C@@H]([C@H]2O[C@@H](On3nnc4ccc(Cl)cc43)[C@@H]3OC(C)(C)O[C@@H]23)O1	ZINC000013099518	HD	Annotated	Anodyne	
CC1(C)O[C@@H]2[C@@H](O1)[C@H](On1nnc3ccc(Cl)cc31)O[C@@H]2[C@H]1COC(C)(C)O1	ZINC000013099519	HD	Annotated	Anodyne	
COCCNC(=O)c1cnn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12	ZINC000013110813	HD	Annotated	Anodyne	 
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N/C(C)=O	ZINC000013115620	HD	Annotated	Bother	 
COC(=O)/C=c1\s/c(=C(C#N)\C(O)=N\Cc2ccco2)n(-c2ccccc2)c1=O	ZINC000013115814	HD	Annotated	Mild	 
O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CCn2c1nc1ccccc12	ZINC000013118745	HD	Annotated	Anodyne	
COC1=C/C(=C/N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)C=CC1=O	ZINC000013118871	HD	Annotated	Mild	 
COC1=C/C(=C/N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)C=CC1=O	ZINC000013118873	HD	Annotated	Mild	 
CCN(CC)S(=O)(=O)c1cccc(C(=O)NN/C=C2/C=CC(=O)C(O)=C2O)c1	ZINC000013120262	HD	Annotated	Reactive	
O=C1C=CC(Br)=C/C1=C\NNC(=O)[C@H](c1ccncc1)N1CCOCC1	ZINC000013121659	HD	Annotated	Reactive	 
O=C1C=CC(Br)=C/C1=C\NNC(=O)[C@@H](c1ccncc1)N1CCOCC1	ZINC000013121660	HD	Annotated	Reactive	 
O=C(CN1C[C@@H](c2ccccc2)CC1=O)NN/C=C1\C=C(Br)C=CC1=O	ZINC000013122231	HD	Annotated	Reactive	 
O=C(CN1C[C@H](c2ccccc2)CC1=O)NN/C=C1\C=C(Br)C=CC1=O	ZINC000013122232	HD	Annotated	Reactive	 
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)C(O)(c2ccccc2)c2ccccc2)C1=O	ZINC000013122461	HD	Annotated	Reactive	 
Cn1c(SCC(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)nnc1-c1ccccc1	ZINC000013122492	HD	Annotated	Reactive	 
COC1=C/C(=C/NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C=CC1=O	ZINC000013123076	HD	Annotated	Mild	 
CN(C)S(=O)(=O)c1cccc(NC(=S)NN/C=C2\C=CC(=O)C(O)=C2O)c1	ZINC000013123083	HD	Annotated	Mild	 
COC1=C/C(=C\NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C(=O)C=C1	ZINC000013123380	HD	Annotated	Mild	 
COC1=C/C(=C/c2c(N3CCOCC3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)C=CC1=O	ZINC000013125124	HD	Annotated	Mild	 
CCN(CC)C(=O)c1ccc(C2=c3ccccc3=C(N=C3C=CC(=O)C=C3)NN2)cc1	ZINC000013126036	HD	Annotated	Mild	 
C[C@H]1C[C@@H](C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1	ZINC000013131656	HD	Annotated	Anodyne	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1	ZINC000013131699	HD	Annotated	Anodyne	
CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1	ZINC000013131701	HD	Annotated	Anodyne	
CN(CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1	ZINC000013131854	HD	Annotated	Anodyne	
CN(CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1	ZINC000013131856	HD	Annotated	Anodyne	
CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)s1	ZINC000013132334	HD	Annotated	Anodyne	 
CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)s1	ZINC000013132335	HD	Annotated	Anodyne	 
CC1(C)[C@]2(C(=O)NCCCN3CCOCC3)CC[C@@]1(C)C(=O)[C@@H]2Br	ZINC000013133136	HD	Annotated	Reactive	 
C/C(=N\NC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1	ZINC000013136812	HD	Annotated	Reactive	 
C/C(=N\NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1	ZINC000013136813	HD	Annotated	Reactive	 
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1CCc2cc([N+](=O)[O-])ccc21	ZINC000013139320	HD	Annotated	Bother	 
CC(=O)O[C@H]1CO[C@@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000013139321	HD	Annotated	Bother	 
CC(=O)O[C@H]1CO[C@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000013139323	HD	Annotated	Bother	 
N#CCCn1cc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)c(-c2ccc(F)cc2)n1	ZINC000013139772	HD	Annotated	Mild	 
COc1cccc([C@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000013139917	HD	Annotated	Clean	 
CCN1CCN(S(=O)(=O)C[C@@]2(C)[C@@H]3CC[C@@]2(C)C(=O)[C@@H]3Br)CC1	ZINC000013147138	HD	Annotated	Reactive	 
CCN1CCN(S(=O)(=O)C[C@]2(C)[C@@H]3CC[C@@]2(C)C(=O)[C@@H]3Br)CC1	ZINC000013147139	HD	Annotated	Reactive	 
C[C@@H](NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000013147356	HD	Annotated	Anodyne	
C[C@H](NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000013147357	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1ccc2cc([N+](=O)[O-])ccc21	ZINC000013152351	HD	Annotated	Bother	 
CC(=O)O[C@H]1CO[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000013152352	HD	Annotated	Bother	 
CC(=O)O[C@H]1CO[C@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000013152353	HD	Annotated	Bother	 
CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(NC(C)=O)cc1	ZINC000013153793	HD	Annotated	Anodyne	 
CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(NC(C)=O)cc1	ZINC000013153795	HD	Annotated	Anodyne	 
C=C1NC(=O)[C@@H](CCCc2ccccc2)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC1=O	ZINC000013312232	HD	Annotated	Anodyne	 
CC(C)(O)[C@H](O)COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	ZINC000013323012	HD	Annotated	Anodyne	in-vitro biogenic
CC(C)(O)[C@@H](O)COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	ZINC000013323014	HD	Annotated	Anodyne	 
C[C@H](O)CCC/C=C/[C@H](O)[C@H](O)/C=C/c1c(C[C@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000013334658	HD	Annotated	Anodyne	 
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@H]2OC2(C)C)[C@H](C[C@H](O)C(C)(C)O)C1=O	ZINC000013334664	HD	Annotated	Mild	in-man
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@H]2OC2(C)C)[C@H](C[C@H](O)C(C)(C)O)C1=O	ZINC000013334665	HD	Annotated	Mild	in-man
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O	ZINC000013334667	HD	Annotated	Mild	in-man
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O	ZINC000013334668	HD	Annotated	Mild	in-man
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@H]3O)o1	ZINC000013367972	HD	Annotated	Mild	 
CCc1ccc(C2=C(C)C(=O)[C@@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@H]3O)o1	ZINC000013367975	HD	Annotated	Mild	 
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1	ZINC000013367978	HD	Annotated	Mild	 
CCc1ccc(C2=C(C)C(=O)[C@@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1	ZINC000013367981	HD	Annotated	Mild	 
CN1C(=N)N[C@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@H]13	ZINC000013379793	HD	Annotated	Anodyne	in-vivo
CCCC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]2[C@H](O)C1=O	ZINC000013380301	HD	Annotated	Mild	 
C=C1C[C@H](OC(=O)/C(C)=C/C=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	ZINC000013386719	HD	Annotated	Reactive	 
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O	ZINC000013430425	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O	ZINC000013430427	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	ZINC000013430428	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	ZINC000013430430	HD	Annotated	Anodyne	in-man
O=C(O)CCN1CCN(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1=O	ZINC000013440555	HD	Annotated	Anodyne	
O=C(O)CC(=O)N1CCC(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1	ZINC000013440556	HD	Annotated	Anodyne	
CN(CC(=O)O)C1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1	ZINC000013440576	HD	Annotated	Anodyne	
O=C(O)CCN1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1	ZINC000013440580	HD	Annotated	Anodyne	
O=C(O)CCN1CCCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1	ZINC000013440582	HD	Annotated	Anodyne	
O=C(O)CC(=O)N1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1	ZINC000013440584	HD	Annotated	Anodyne	
O=C(O)CC(=O)N[C@@H]1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)C1	ZINC000013440590	HD	Annotated	Anodyne	
O=C(O)CC(=O)N[C@H]1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)C1	ZINC000013440592	HD	Annotated	Anodyne	
COC(=O)c1sc2[nH]c([S@@](=O)Cc3cc(OC)ccn3)nc2c1C(=O)OC	ZINC000013448920	HD	Annotated	Anodyne	
COC(=O)c1sc2[nH]c([S@](=O)Cc3cc(OC)ccn3)nc2c1C(=O)OC	ZINC000013448923	HD	Annotated	Anodyne	
Cn1c(Br)c(Br)c2c1C(=O)N1CCC[C@]13N=C(N)N[C@H]23	ZINC000013450527	HD	Annotated	Anodyne	 
O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCO)cc1	ZINC000013470485	HD	Annotated	Anodyne	
NC(N)=NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1	ZINC000013470492	HD	Annotated	Mild	
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O1	ZINC000013472643	HD	Annotated	Anodyne	
CCCCn1c(=O)c2nn(S(=O)(=O)CCCCl)cc2n(CCCC)c1=O	ZINC000013473878	HD	Annotated	Reactive	
CCCCn1c(=O)c2cn(S(=O)(=O)CCCCl)nc2n(CCCC)c1=O	ZINC000013473883	HD	Annotated	Reactive	
CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1	ZINC000013478029	HD	Annotated	Anodyne	 
C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	ZINC000013478659	HD	Annotated	Anodyne	 
C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	ZINC000013478661	HD	Annotated	Anodyne	 
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	ZINC000013478735	HD	Annotated	Mild	 
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	ZINC000013478737	HD	Annotated	Mild	 
C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478816	HD	Annotated	Mild	 
C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478818	HD	Annotated	Mild	 
C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478873	HD	Annotated	Mild	 
C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478875	HD	Annotated	Mild	 
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1	ZINC000013489450	HD	Annotated	Mild	
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCON=C(N)N)c1	ZINC000013489451	HD	Annotated	Mild	
C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O	ZINC000013518198	HD	Annotated	Bother	
C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O	ZINC000013518201	HD	Annotated	Bother	
COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O	ZINC000013520813	HD	Annotated	Anodyne	 
CCOC(=O)c1nc2c(O)nc3cc([N+](=O)[O-])c(-n4ccc(C(=O)O)c4)cc3n2n1	ZINC000013532624	HD	Annotated	Bother	
CCCCNC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C	ZINC000013557169	HD	Annotated	Anodyne	
C#CCNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	ZINC000013557175	HD	Annotated	Mild	
CONC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	ZINC000013557203	HD	Annotated	Anodyne	
COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1	ZINC000013559799	HD	Annotated	Anodyne	
C[C@H](CC(=O)O)NC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)N)cc1)C2=O	ZINC000013560388	HD	Annotated	Anodyne	
C[C@@H](CC(=O)O)NC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)N)cc1)C2=O	ZINC000013560389	HD	Annotated	Anodyne	
N=C(N)c1ccc(N2CC3(CCN(C(=O)CCCCC(=O)O)CC3)CC2=O)cc1	ZINC000013560393	HD	Annotated	Anodyne	
CN1C(=O)N(c2ccc(C(=N)N)cc2)CC12CCN(C(=O)CCCC(=O)O)CC2	ZINC000013560408	HD	Annotated	Anodyne	
N=C(N)c1ccc(N2C(=O)CC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1	ZINC000013560414	HD	Annotated	Anodyne	
C/C(=N\NC(=O)CNC(=O)[C@@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2	ZINC000013571799	HD	Annotated	Reactive	 
C/C(=N\NC(=O)CNC(=O)[C@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2	ZINC000013571802	HD	Annotated	Reactive	 
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@@H]23	ZINC000013585393	HD	Annotated	Mild	in-vivo
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	ZINC000013585394	HD	Annotated	Mild	biogenic in-vivo
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(F)c2)CC1	ZINC000013587228	HD	Annotated	Anodyne	
C/N=C(/NCC[C@H]1CCCC[C@@]1(/C(S)=N\C)c1cccnc1)NS(C)(=O)=O	ZINC000013590029	HD	Annotated	Mild	
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccon2)cc1OC	ZINC000013594434	HD	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ccon2)cc1OC	ZINC000013594437	HD	Annotated	Anodyne	 
Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(Cc2c(C)nn(C)c2C)C2CC2)o1	ZINC000013596431	HD	Annotated	Anodyne	 
Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(Cc2c(C)nn(C)c2C)C2CC2)o1	ZINC000013596434	HD	Annotated	Anodyne	 
Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2c(F)cccc2Cl)n[nH]1	ZINC000013596993	HD	Annotated	Anodyne	 
Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2c(F)cccc2Cl)n[nH]1	ZINC000013596996	HD	Annotated	Anodyne	 
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2C(=O)C5)CC1	ZINC000013600108	HD	Annotated	Anodyne	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2N(C)C[C@H]5CS4)CC1	ZINC000013600146	HD	Annotated	Anodyne	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2N(C)C[C@@H]5CS4)CC1	ZINC000013600148	HD	Annotated	Anodyne	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2C(=O)C[C@H]5CS4)CC1	ZINC000013600150	HD	Annotated	Anodyne	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2C(=O)C[C@@H]5CS4)CC1	ZINC000013600152	HD	Annotated	Anodyne	
CC(C)OC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C	ZINC000013605888	HD	Annotated	Anodyne	
COC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	ZINC000013605891	HD	Annotated	Anodyne	
CCOC(=O)c1[nH]c2ccc(CC[C@@H]3NC(=O)N(C)C3=O)cc2c1CCN(C)C	ZINC000013605899	HD	Annotated	Anodyne	
CCOC(=O)c1[nH]c2ccc(CC[C@H]3NC(=O)N(C)C3=O)cc2c1CCN(C)C	ZINC000013605901	HD	Annotated	Anodyne	
Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1	ZINC000013607962	HD	Annotated	Anodyne	
Cc1cnnn1C[C@H]1CN(c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)C(=O)O1	ZINC000013607963	HD	Annotated	Anodyne	
O=C1O[C@@H](Cn2cc(F)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1	ZINC000013607976	HD	Annotated	Anodyne	
O=C1O[C@@H](Cn2nncc2F)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1	ZINC000013607979	HD	Annotated	Anodyne	
O=C1O[C@@H](Cn2cc(CO)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1	ZINC000013607988	HD	Annotated	Anodyne	
C#Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1	ZINC000013607991	HD	Annotated	Mild	
O=Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1	ZINC000013607999	HD	Annotated	Anodyne	
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cccc(C)n2)c(OC)c1	ZINC000013636723	HD	Annotated	Anodyne	 
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cccc(C)n2)c(OC)c1	ZINC000013636726	HD	Annotated	Anodyne	 
CN(C)S(=O)(=O)c1cccc(N/C(S)=N\N=C\c2ccc(O)c(O)c2O)c1	ZINC000013638213	HD	Annotated	Mild	 
N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1	ZINC000013644389	HD	Annotated	Anodyne	
O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2c1ccc(Br)cc1	ZINC000013651446	HD	Annotated	Anodyne	
O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2c1ccc(Br)cc1	ZINC000013651447	HD	Annotated	Anodyne	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O	ZINC000013652257	HD	Annotated	Anodyne	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2ncc(-c3ccccc3)o2)[C@H](O)[C@@H]1O	ZINC000013652258	HD	Annotated	Anodyne	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O	ZINC000013652259	HD	Annotated	Anodyne	
CN(C)CCNC(=O)c1ccc(NCCNCCO)c2c(O)c3ccccc3nc12	ZINC000013652289	HD	Annotated	Bother	
C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000013657388	HD	Annotated	Anodyne	 
COCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC	ZINC000013660843	HD	Annotated	Anodyne	 
Cn1cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)cc1=O	ZINC000013679336	HD	Annotated	Anodyne	
NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1	ZINC000013727885	HD	Annotated	Anodyne	
NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1	ZINC000013727897	HD	Annotated	Anodyne	
NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1	ZINC000013727923	HD	Annotated	Anodyne	
CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O	ZINC000013727925	HD	Annotated	Clean	
CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O	ZINC000013727936	HD	Annotated	Clean	
O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1ccccc12	ZINC000013737592	HD	Annotated	Anodyne	
C[C@H](Sc1nc(S[C@H](C)C(N)=O)nc2c1cnn2-c1ccccc1)C(N)=O	ZINC000013759718	HD	Annotated	Anodyne	
C[C@H](Sc1nc(S[C@@H](C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759719	HD	Annotated	Anodyne	
C[C@@H](Sc1nc(S[C@H](C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759720	HD	Annotated	Anodyne	
C[C@H](Sc1nc(S[C@H](C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759721	HD	Annotated	Anodyne	
O=C(O)C[C@H](NC(=O)CN1CCc2ccc(-c3c[nH]cn3)cc2C1=O)c1cccnc1	ZINC000013760119	HD	Annotated	Anodyne	
C[C@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O	ZINC000013761181	HD	Annotated	Mild	
N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@H](CCc3ccccn3)CC(=O)O)C2)cc1	ZINC000013763252	HD	Annotated	Anodyne	
N=C(N)c1ccc(C2=NO[C@H](CC(=O)N[C@H](CCc3ccccn3)CC(=O)O)C2)cc1	ZINC000013763254	HD	Annotated	Anodyne	
N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@H](CCc3ccncc3)CC(=O)O)C2)cc1	ZINC000013763261	HD	Annotated	Anodyne	
N=C(N)c1ccc(C2=NO[C@H](CC(=O)N[C@H](CCc3ccncc3)CC(=O)O)C2)cc1	ZINC000013763263	HD	Annotated	Anodyne	
CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(CC2CCNCC2)=NO1)C(=O)O	ZINC000013763414	HD	Annotated	Anodyne	
CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(CC2CCNCC2)=NO1)C(=O)O	ZINC000013763417	HD	Annotated	Anodyne	
CN1Cc2cc(C(=O)N3CCN(c4ccncc4)CC3)ccc2N[C@@H](CC(=O)O)C1=O	ZINC000013763770	HD	Annotated	Anodyne	
N=C(N)c1ccc(-c2csc(NC3CCN([C@@H](CC(=O)O)C(=O)O)CC3)n2)cc1	ZINC000013765815	HD	Annotated	Anodyne	
N=C(N)c1ccc(-c2csc(NC3CCN([C@H](CC(=O)O)C(=O)O)CC3)n2)cc1	ZINC000013765817	HD	Annotated	Anodyne	
N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)c3cccnc3)cc2c1	ZINC000013776174	HD	Annotated	Anodyne	
N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@H](CC(=O)O)c3cccnc3)cc2c1	ZINC000013776177	HD	Annotated	Anodyne	
O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccccc1Br)C(=O)c1cccn12	ZINC000013781451	HD	Annotated	Anodyne	
O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1cccc(Br)c1)C(=O)c1cccn12	ZINC000013781453	HD	Annotated	Anodyne	
N=C(N)N1CCc2ccc(O[C@@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2C1	ZINC000013782213	HD	Annotated	Anodyne	
N=C(N)N1CCc2ccc(O[C@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2C1	ZINC000013782214	HD	Annotated	Anodyne	
CN(C(=O)c1ccc2c(c1)CN(CCC(=O)O)C(=O)CC2)c1ccc(C(=N)N)cc1	ZINC000013782921	HD	Annotated	Anodyne	
COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc1	ZINC000013785163	HD	Annotated	Anodyne	
COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1	ZINC000013785165	HD	Annotated	Anodyne	
O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-n2nccn2)cc1	ZINC000013797858	HD	Annotated	Anodyne	
COc1cc2ccn(CCCC(=O)OCCN3CCOCC3)c(=O)c2cc1OC	ZINC000013800908	HD	Annotated	Anodyne	
COC(=O)c1ccc(C(=O)N2C[C@H](C)N(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc1	ZINC000013804125	HD	Annotated	Anodyne	
COCCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	ZINC000013817097	HD	Annotated	Mild	 
COCCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	ZINC000013817101	HD	Annotated	Mild	 
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O	ZINC000013817324	HD	Annotated	Mild	 
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O	ZINC000013817327	HD	Annotated	Mild	 
COC(=O)C[C@H]1c2ccccc2[C@H]2C(=C[C@@H](C)[C@H]3C(=O)N(O)C(=O)[C@@H]23)N1C(=O)OC	ZINC000013817782	HD	Annotated	Anodyne	
CCCCc1cc2c(cn1)=C(OC(=O)CCC(=O)OC)[C@](C)(OC(=O)CC)C(=O)C=2	ZINC000013817831	HD	Annotated	Anodyne	
CCCCc1cc2c(cn1)=C(OC(=O)CCC(=O)OC)[C@@](C)(OC(=O)CC)C(=O)C=2	ZINC000013817834	HD	Annotated	Anodyne	
CCNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCOC)cn2)CC1	ZINC000013818454	HD	Annotated	Anodyne	
C=C1CCN([C@H](CC(C)C)C(=O)NN2CCOCC2)S(=O)(=O)c2ccccc21	ZINC000013830155	HD	Annotated	Mild	
CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013831439	HD	Annotated	Clean	
CCCC(=O)OC[C@]1(C)[C@@](C)(O)[C@H]2C[C@@]3(CC(=O)O2)[C@H](C)C[C@H](OC(C)=O)[C@@]31O	ZINC000013837186	HD	Annotated	Anodyne	
C[C@@H]1C[C@@H]2OC(=O)C[C@]13C[C@@H](O)[C@](C)(O)[C@@](C)(COC(=O)c1ccccc1)[C@@]23O	ZINC000013837192	HD	Annotated	Anodyne	
C[C@@H]1C[C@@H]2OC(=O)C[C@]13CC(=O)[C@](C)(O)[C@@](C)(COC(=O)c1ccccc1)[C@@]23O	ZINC000013837194	HD	Annotated	Anodyne	
O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000013865048	HD	Annotated	Mild	
O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000013865051	HD	Annotated	Mild	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)C[C@H]2C)c1	ZINC000013879205	HD	Annotated	Anodyne	 
CC(=O)CC[C@H](C(=O)O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000013907356	HD	Annotated	Clean	 
CN(Cc1nc2ncccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	ZINC000013907691	HD	Annotated	Anodyne	
C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC	ZINC000013910312	HD	Annotated	Mild	
C/C=C(\C=C(C)\C=C\C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC	ZINC000013910316	HD	Annotated	Mild	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cccnc1	ZINC000013915419	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@@H](OC(C)=O)[C@]2(C)[C@H]1C	ZINC000135701205	HD	Annotated	Anodyne	
CCN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1)[C@@H]1CCS(=O)(=O)C1	ZINC000135706052	HD	Annotated	Anodyne	 
CCN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1)[C@H]1CCS(=O)(=O)C1	ZINC000135706084	HD	Annotated	Anodyne	 
C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	ZINC000135746408	HD	Annotated	Mild	
O=C1c2c(O)c(Cl)cc3c2[C@@]2(Oc4ccc(O)c5c4[C@]3(O2)[C@@H]2O[C@@H]2C5=O)[C@@H]2O[C@H]12	ZINC000135780538	HD	Annotated	Anodyne	
CN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1)[C@@H]1CCS(=O)(=O)C1	ZINC000135913477	HD	Annotated	Anodyne	 
CN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1)[C@H]1CCS(=O)(=O)C1	ZINC000135913517	HD	Annotated	Anodyne	 
Cc1ccc(-n2[nH]c(C)c(/C=c3\cc/c(=C4/C=C([N+](=O)[O-])C=CC4=O)o3)c2=O)cc1	ZINC000135978520	HD	Annotated	Mild	 
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@H]12	ZINC000136016039	HD	Annotated	Mild	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCCC2	ZINC000136077433	HD	Annotated	Anodyne	 
CC[C@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	ZINC000136110127	HD	Annotated	Mild	biogenic
C[C@H]1O[C@@H](O[C@]23C(=Cc4ccc(CC#N)c(Cl)c42)C=C[C@@H]3O)[C@H](O)C(=O)[C@@]1(C)O	ZINC000136326643	HD	Annotated	Mild	
COC(=O)[C@@]12C[C@H]3C[C@H]([C@@H](C)O)[C@@H]1N(CC[C@]1(O)C2=Nc2ccc(OC)cc21)C3	ZINC000136539910	HD	Annotated	Anodyne	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@@H](N)C1=O	ZINC000136615655	HD	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](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000136777242	HD	Annotated	Mild	 
C=C[C@@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000136808966	HD	Annotated	Mild	
CC(=O)O[C@H]1[C@@H](O)[C@@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C	ZINC000136918242	HD	Annotated	Anodyne	 
O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3cccc(Br)c3)c(=O)c12	ZINC000137077767	HD	Annotated	Anodyne	
O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3cc(Br)ccc3F)c(=O)c12	ZINC000137078891	HD	Annotated	Anodyne	
O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccccc3Br)c(=O)c12	ZINC000137079263	HD	Annotated	Anodyne	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000137289580	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000137291176	HD	Annotated	Mild	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000137291666	HD	Annotated	Reactive	
COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@]1(O)C2=Nc2ccc(OC)cc21)C3	ZINC000137434105	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000137702314	HD	Annotated	Mild	
C=C(C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12)[C@@H](C)O	ZINC000137763569	HD	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	ZINC000137763757	HD	Annotated	Mild	
C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1	ZINC000137835424	HD	Annotated	Anodyne	
N=C1ON=C(N)[C@@H]1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000137905944	HD	Annotated	Anodyne	
N=C1ON=C(N)[C@@H]1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000137906051	HD	Annotated	Anodyne	 
O=c1c2cc[nH][nH]c2c(=O)c2c(=O)n(Cc3cccc(Br)c3)c(=O)c12	ZINC000137965220	HD	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@@H]2COC(=O)[C@](C)(O)[C@H](C)C/C(C)=C\C(=O)O[C@@H]3CCN1[C@H]23	ZINC000138084421	HD	Annotated	Anodyne	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC[C@H](OC(C)=O)[C@H]3OC(C)=O	ZINC000138282243	HD	Annotated	Anodyne	
CC(=O)OC/C=C(/CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@H]12	ZINC000138511071	HD	Annotated	Anodyne	
CC(C)[C@H]1CNC(=O)[C@]2(/C=N\[C@H](C(C)C)CNC(=O)[C@]3(/C=N\1)CCCO3)CCCO2	ZINC000138554560	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(COC(C)=O)=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000138556663	HD	Annotated	Mild	
CC[C@@H](O)[C@H]1CCC[C@H]2[C@H]3[C@H](C)C(=O)[C@]4(OC(=O)C(C)=C4OC)[C@]3(O)CCCN21	ZINC000138576122	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@@H]3OC(C)=O	ZINC000138733491	HD	Annotated	Mild	 
COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1NCCc1c2n(c2cc(OC)ccc12)[C@H]3O	ZINC000138849909	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=C[C@@H](O)[C@H](O)[C@@H]3[C@@](C)(C[C@@H](O)c2ccoc2)[C@H]1C	ZINC000139033281	HD	Annotated	Anodyne	
COc1ccc2c(c1)n(O)c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2=O	ZINC000139101803	HD	Annotated	Mild	 
CC(=O)O[C@@H]1[C@H]2/C(=C\O[C@H]3C=C(C)C(=O)O3)C(=O)O[C@H]2[C@]23O[C@]12CCCC3(C)C	ZINC000139106742	HD	Annotated	Anodyne	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@@H]21	ZINC000139177011	HD	Annotated	Anodyne	
CS(=O)(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1	ZINC000139345278	HD	Annotated	Anodyne	 
CS(=O)(=O)N[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1	ZINC000139345392	HD	Annotated	Anodyne	 
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2c1O/C(=C/c1ccc(O)cc1)C2=O	ZINC000139371254	HD	Annotated	Mild	 
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc2c1O/C(=C/c1ccc(O)cc1)C2=O	ZINC000139371380	HD	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)[C@@H](O)C/C=C(\C)[C@H]2O	ZINC000139467874	HD	Annotated	Mild	
CCC(=O)[C@@H](C[C@@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12)/C(=C\OC)C(=O)OC	ZINC000014416632	HD	Annotated	Anodyne	
CCC(=O)[C@H](C[C@@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12)/C(=C\OC)C(=O)OC	ZINC000014416634	HD	Annotated	Anodyne	in-vitro biogenic
CCC(=O)[C@@H](C[C@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12)/C(=C\OC)C(=O)OC	ZINC000014416635	HD	Annotated	Anodyne	
CCC(=O)[C@H](C[C@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12)/C(=C\OC)C(=O)OC	ZINC000014416637	HD	Annotated	Anodyne	in-vitro biogenic
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1	ZINC000140138624	HD	Annotated	Anodyne	
COCC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1	ZINC000140196519	HD	Annotated	Anodyne	 
COCC(=O)N[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1	ZINC000140196689	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	ZINC000140244768	HD	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	ZINC000140244924	HD	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	ZINC000140245077	HD	Annotated	Anodyne	biogenic
Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31	ZINC000140283658	HD	Annotated	Anodyne	 
COCCN1CCN(Cc2ccc(-c3cc(NC(N)=O)c(C(N)=O)s3)cc2)CC1	ZINC000140311234	HD	Annotated	Anodyne	 
C=C(C)[C@H]1C/C=C(/C(=O)OC)[C@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	ZINC000140556507	HD	Annotated	Mild	
C#C/C=C\C[C@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@@H](O)[C@H](OC(C)=O)C[C@H]1OC(C)=O	ZINC000140617176	HD	Annotated	Mild	
C/C=C\C=C\C=C\C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O	ZINC000141036364	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@H]2O[C@]23C[C@@]2(O)OC(=O)C(C)=C2[C@@H](OC(=O)C(C)C)[C@]3(C)[C@H]1C	ZINC000141274800	HD	Annotated	Anodyne	
CC(=O)N1c2ccccc2[C@]23C[C@H]4NC(=O)[C@@H](Cc5ccc(c2c5)O[C@H]13)N(C)C4=O	ZINC000141877960	HD	Annotated	Anodyne	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1	ZINC000141893617	HD	Annotated	Anodyne	 
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CN1CCOCC1)C2	ZINC000141979826	HD	Annotated	Anodyne	 
Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31	ZINC000142010147	HD	Annotated	Anodyne	 
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)C(C)C	ZINC000142166460	HD	Annotated	Mild	
Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31	ZINC000142223227	HD	Annotated	Anodyne	 
Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31	ZINC000142493229	HD	Annotated	Anodyne	 
COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)NCCO)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12	ZINC000142661341	HD	Annotated	Anodyne	
CS(=O)(=O)n1cc2c(n1)CN([C@H]1CCO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000142736884	HD	Annotated	Anodyne	 
CS(=O)(=O)CCC(=O)N1CCN(c2ccc(Cl)c(-c3ccccn3)n2)CC1	ZINC000142774491	HD	Annotated	Anodyne	 
Cc1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31	ZINC000142842888	HD	Annotated	Anodyne	 
CN(Cc1cccc(-c2cnc(N3CCC(N4CCOCC4)CC3)nc2)c1)C(=O)CN	ZINC000142852974	HD	Annotated	Anodyne	
CCC[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142885347	HD	Annotated	Anodyne	 
CCC[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142885558	HD	Annotated	Anodyne	 
CCC[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000142885744	HD	Annotated	Anodyne	 
CCC[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000142885978	HD	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCOCCF)ccc1-2	ZINC000142891556	HD	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCn3ccnc3)ccc1-2	ZINC000142894328	HD	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CCn3ccnc3)ccc1-2	ZINC000142894518	HD	Annotated	Anodyne	 
CCOCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142959223	HD	Annotated	Anodyne	 
C[C@@H](O)CCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142972417	HD	Annotated	Anodyne	 
C[C@H](O)CCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000142972564	HD	Annotated	Anodyne	 
CC(C)[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143011497	HD	Annotated	Anodyne	 
CC(C)[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143011697	HD	Annotated	Anodyne	 
CC(C)[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000143011944	HD	Annotated	Anodyne	 
CC(C)[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000143012167	HD	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#Cc3ncccn3)ccc1-2	ZINC000143019275	HD	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#Cc3ncccn3)ccc1-2	ZINC000143019474	HD	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COC3COC3)ccc1-2	ZINC000143067888	HD	Annotated	Anodyne	 
CC[C@@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143072345	HD	Annotated	Anodyne	 
CC[C@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143072543	HD	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3COC3)ccc1-2	ZINC000143073559	HD	Annotated	Anodyne	 
CC(C)(O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143079418	HD	Annotated	Anodyne	 
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCc3ncco3)ccc1-2	ZINC000143085741	HD	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCc3ncco3)ccc1-2	ZINC000143085935	HD	Annotated	Anodyne	 
Cn1cncc1C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	ZINC000143115929	HD	Annotated	Anodyne	 
Cn1cncc1C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	ZINC000143116120	HD	Annotated	Anodyne	 
Cc1cc(C(N)=S)cnc1C(=O)Nc1cc([C@@]2(CF)COCC(N)=N2)ccn1	ZINC000143168649	HD	Annotated	Anodyne	
Cc1cc(C(N)=S)cnc1C(=O)Nc1cc([C@]2(CF)COCC(N)=N2)ccn1	ZINC000143168820	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)CN1c1cncc(C#N)n1	ZINC000143210107	HD	Annotated	Mild	
COC(=O)[C@]12CC[C@]34C=CCN5C[C@H](C(=O)C3)[C@@]1(c1ccc(OC)c(OC)c1N2)[C@@H]54	ZINC000143227481	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H]2C(C)(C)C=C[C@@H](O)[C@@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H](O)[C@]12O	ZINC000143285173	HD	Annotated	Anodyne	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C2COC2)C3=O)C[C@H]1C	ZINC000143440933	HD	Annotated	Anodyne	 
CCCCCC[C@@H]1O[C@]23CC[C@H](O)[C@@]4(O)OC5=C(C(=O)[C@H](O)CC5)[C@H](C[C@@H]1O2)[C@@H]43	ZINC000143506294	HD	Annotated	Mild	
O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3ccc(N4CC[C@@H](O)C4)s3)nc12	ZINC000143704354	HD	Annotated	Anodyne	 
CCCS(=O)(=O)Nc1cc(C#Cc2c(C)ncnc2N2CCOCC2)cnc1C	ZINC000143843263	HD	Annotated	Mild	
C[C@H]1CN(c2nc(N3CCOCC3)c3nc(-c4ccccc4CO)[nH]c3n2)C[C@@H](C)O1	ZINC000143917367	HD	Annotated	Anodyne	 
C=C[C@]1(COC(C)=O)C[C@H](OC(=O)C(=C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O	ZINC000144063131	HD	Annotated	Reactive	
Cc1nc(C(=O)N2CCOCC2)c(C(=O)NCCc2nc3ccccc3n2C)n1C	ZINC000144075959	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(C)c(CCNC(=O)c2c(C(=O)N3CCC3)cnn2C)n1	ZINC000144084638	HD	Annotated	Anodyne	
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2cc(Cl)ccc2n1C	ZINC000144090192	HD	Annotated	Anodyne	
Cn1c(Cl)nc(C(=O)N2CCC2)c1C(=O)NCCc1nc2ccccc2n1C	ZINC000144094711	HD	Annotated	Anodyne	
Cc1nc(C(=O)N2CCC2)c(C(=O)NCCc2nc(-c3ccccc3)cn2C)n1C	ZINC000144114104	HD	Annotated	Anodyne	
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)nn1C1CC1	ZINC000144116374	HD	Annotated	Anodyne	
FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1	ZINC000144180569	HD	Annotated	Anodyne	 
COC[C@H]1C(=O)[C@@]23[C@@H](CC(=O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000144208920	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@]2(O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	ZINC000144518469	HD	Annotated	Mild	
O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3ccc(N4CC[C@H](O)C4)s3)nc12	ZINC000144609497	HD	Annotated	Anodyne	 
CC(C)Nc1nc(-c2cccc(S(=O)(=O)NCCO)c2)cc2ncn(C)c(=O)c12	ZINC000144797744	HD	Annotated	Anodyne	
O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3cc(N4CCNCC4)cs3)nc12	ZINC000144814071	HD	Annotated	Anodyne	 
O=C(COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N(CCO)CCO	ZINC000144836244	HD	Annotated	Anodyne	
O=C(COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N(CCO)CCO	ZINC000144836460	HD	Annotated	Anodyne	
CC[C@H]1CN(CC[C@@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@@H]1/C(=C/OC)C(=O)OC	ZINC000014501638	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000014502920	HD	Annotated	Mild	in-man
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000014502923	HD	Annotated	Mild	in-man
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O[C@@H]1Oc1ccc(CC#N)cc1	ZINC000014502926	HD	Annotated	Mild	in-man
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O[C@@H]1Oc1ccc(CC#N)cc1	ZINC000014502929	HD	Annotated	Mild	in-man
COc1cc2c(cc1OC)[C@]13CCN(C)CC4=CCO[C@@H]5CC(=O)N2[C@@H]1[C@@H]5[C@@H]4CC3=O	ZINC000014515047	HD	Annotated	Anodyne	in-vitro biogenic
COc1cc(CCCO)ccc1O[C@H](CO)C(=O)c1cc(OC)c(O)c(OC)c1	ZINC000014515110	HD	Annotated	Anodyne	 
COc1cc(CCCO)ccc1O[C@@H](CO)C(=O)c1cc(OC)c(O)c(OC)c1	ZINC000014515113	HD	Annotated	Anodyne	in-vitro biogenic
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5c4ccc(O)c5OC)[C@@H]3C[C@H]12	ZINC000014585363	HD	Annotated	Anodyne	
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5c4ccc(O)c5OC)[C@@H]3C[C@H]12	ZINC000014585367	HD	Annotated	Anodyne	
O=C1NC(=O)/C(=C/CCNC(=O)c2cc(Br)c(Br)[nH]2)N1	ZINC000014610476	HD	Annotated	Anodyne	 
COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3COC4=C(C(=O)OC4)[C@@H]3C[C@@H]3N(C)CC[C@@]231	ZINC000014611874	HD	Annotated	Anodyne	in-vitro biogenic
C[C@H](O)[C@H](C)CCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	ZINC000014612890	HD	Annotated	Anodyne	
CC(C)(O)CCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	ZINC000014612893	HD	Annotated	Anodyne	 
COC(=O)[C@H](CCC(C)=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000014635845	HD	Annotated	Clean	 
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@H]1[C@H]6[C@@H]5C[C@@]43O	ZINC000014682129	HD	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@H]1[C@@H]6[C@@H]5C[C@@]43O	ZINC000014682131	HD	Annotated	Anodyne	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000014684524	HD	Annotated	Clean	in-vitro
COC(=O)[C@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000014684525	HD	Annotated	Clean	 
CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000014686645	HD	Annotated	Clean	 
COc1cc(C(=O)c2[nH]c3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(O)c(OC)c2)ccc1O	ZINC000014687352	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CC[C@@H]2[C@@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@H]2O[C@H]23)[C@@H]1C	ZINC000014690124	HD	Annotated	Anodyne	
COc1c(O)c2c3c(c(O)c(O)c(C)c3c1O)C(=O)[C@](O)(C(C)(C)C(C)=O)C2=O	ZINC000014693259	HD	Annotated	Clean	 
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(/C=C/CO)=C2)C(=O)[C@]1(C)O	ZINC000014723049	HD	Annotated	Mild	 
C[C@@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)[C@@H](OC=O)CC[C@]21C	ZINC000014725044	HD	Annotated	Clean	 
C[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)[C@@H](OC=O)CC[C@]21C	ZINC000014725046	HD	Annotated	Clean	 
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C=O	ZINC000014763659	HD	Annotated	Mild	in-vitro biogenic
CN1C(=O)[C@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)NC(=O)[C@]1(O)Cc1cccc(O)c1	ZINC000014765757	HD	Annotated	Bother	 
CN1C(=O)[C@](O)(Cc2cccc(O)c2)NC(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	ZINC000014765759	HD	Annotated	Bother	 
CN1C(=O)[C@](O)(Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	ZINC000014765775	HD	Annotated	Bother	in-vitro
CN1C(=O)[C@](O)(Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	ZINC000014765783	HD	Annotated	Bother	 
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C)C[C@](O)(c4ccoc4)O[C@@]31CCC(=O)[C@]21CO1	ZINC000014773510	HD	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)C[C@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	ZINC000014816459	HD	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@@H](C)CC)C[C@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	ZINC000014816460	HD	Annotated	Anodyne	biogenic
C=C(C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	ZINC000014816818	HD	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CC[C@](C)(CO)[C@H]1CO	ZINC000014817338	HD	Annotated	Mild	in-vitro biogenic
CCCc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(OS(=O)(=O)O)cc1C2=O	ZINC000014819827	HD	Annotated	Clean	 
C[C@H]1C(=O)N2c3ccccc3[C@@]3(C[C@@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@@H]2N1O	ZINC000014824149	HD	Annotated	Anodyne	 
CC(C)C(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H]2O[C@@]21C	ZINC000014851615	HD	Annotated	Clean	
COC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O	ZINC000014858147	HD	Annotated	Clean	
Cc1nc2ccc(S(=O)(=O)O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O	ZINC000014947209	HD	Annotated	Anodyne	
CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC(F)C1	ZINC000014947673	HD	Annotated	Anodyne	
O=C(CCn1nnnc1CN1CCOCC1)N1CC[C@@H](c2cccc(Cl)c2)C1	ZINC000014951677	HD	Annotated	Anodyne	 
O=C(CCn1nnnc1CN1CCOCC1)N1CC[C@H](c2cccc(Cl)c2)C1	ZINC000014951682	HD	Annotated	Anodyne	 
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	ZINC000014952334	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O	ZINC000014952338	HD	Annotated	Anodyne	in-man
CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1	ZINC000014963231	HD	Annotated	Anodyne	
N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)o2)S1	ZINC000014963234	HD	Annotated	Anodyne	
C[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)C=C[C@@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@@H]32	ZINC000014966892	HD	Annotated	Mild	
CCCCCC[C@@H](O)C(=O)O[C@@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	ZINC000014970421	HD	Annotated	Anodyne	
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	ZINC000014970424	HD	Annotated	Anodyne	
CCCCCC[C@@H](O)C(=O)O[C@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	ZINC000014970427	HD	Annotated	Anodyne	
CCCCCC[C@H](O)C(=O)O[C@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	ZINC000014970431	HD	Annotated	Anodyne	
Cc1nc(CN2C(=O)C[C@@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cs1	ZINC000014976724	HD	Annotated	Anodyne	
Cc1nc(CN2C(=O)C[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cs1	ZINC000014976727	HD	Annotated	Anodyne	
Cc1n[nH]c(C)c1CCN(C)C(=O)Cn1nnnc1CN1CCc2ccccc2C1	ZINC000014979327	HD	Annotated	Anodyne	 
N[C@@H]1CCN(c2ccc(-c3nc4c(C(=O)N[C@H]5CCCNC5)ccnc4[nH]3)s2)C1	ZINC000145072379	HD	Annotated	Anodyne	 
O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3cc(N4CC[C@@H](O)C4)cs3)nc12	ZINC000145098136	HD	Annotated	Anodyne	 
O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3cc(N4CC[C@H](O)C4)cs3)nc12	ZINC000145098350	HD	Annotated	Anodyne	 
Cc1cnc(-c2ccnc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)c2)c(C)c1	ZINC000145100345	HD	Annotated	Anodyne	 
CN(CCO)c1ccc(-c2nc3c(C(=O)N[C@H]4CCCNC4)ccnc3[nH]2)s1	ZINC000145145778	HD	Annotated	Anodyne	 
CC[C@H]1CN(CC[C@@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000145242362	HD	Annotated	Anodyne	
CC[C@H]1CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000145242562	HD	Annotated	Anodyne	
COC(=O)/C(=C1/OC(=O)c2c1oc(=O)c1cc(O)c(O)cc21)c1ccc(O)c(O)c1	ZINC000145246395	HD	Annotated	Clean	
O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCNCC4)s3)[nH]c12	ZINC000145344231	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@H](O)C[C@H]12	ZINC000145710404	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@H](OC(C)=O)/C=C(C)/C=C2/OC(=O)C(CO)=C21	ZINC000146438626	HD	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(COC(C)=O)=C31)O2	ZINC000146458768	HD	Annotated	Mild	
Cn1c(OC2CCN(c3ccc4c(c3)CNC4)CC2)nc(-c2ccncn2)cc1=O	ZINC000146518789	HD	Annotated	Clean	 
CN1CCC(CCN2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)CC1	ZINC000146541007	HD	Annotated	Anodyne	 
CCCCCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)CCl	ZINC000147005728	HD	Annotated	Mild	 
COc1c2n(c3ccccc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccccc12	ZINC000147242761	HD	Annotated	Anodyne	
CC(=O)OC/C=C(/CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000147266042	HD	Annotated	Anodyne	
N#CCCOc1ccc([C@@H](O)[C@@H](CO)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1	ZINC000147384869	HD	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3C[C@@H](O)CO3)cc2)c1C#Cc1ccc(N)nc1	ZINC000148277278	HD	Annotated	Mild	
CCc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)cc2)c1C#Cc1ccc(N)nc1	ZINC000148277462	HD	Annotated	Mild	
CNC(=O)c1nn(C)cc1NC(=O)c1nc([C@@H]2CCCO2)cnc1Nc1cncnc1	ZINC000148379112	HD	Annotated	Anodyne	
CNC(=O)c1nn(C)cc1NC(=O)c1nc([C@H]2CCCO2)cnc1Nc1cncnc1	ZINC000148379262	HD	Annotated	Anodyne	
C[C@H]1C(=N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@H](C)C1=O	ZINC000148390547	HD	Annotated	Mild	 
C[C@@H]1C(=N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@H](C)C1=O	ZINC000148390774	HD	Annotated	Mild	 
CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O	ZINC000148561776	HD	Annotated	Anodyne	 
CNC(=O)c1nn(C)cc1NC(=O)c1nc(CC(C)C)cnc1Nc1cncnc1	ZINC000148617767	HD	Annotated	Anodyne	
Cc1nnn(-c2ccc(F)cc2)c1COc1cc(C(=O)NC2(C)COC2)n(C)n1	ZINC000148809797	HD	Annotated	Anodyne	
CCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1C#Cc1ccc(N)nc1	ZINC000148836410	HD	Annotated	Mild	
Cc1ncnc(-c2ccc(C(=O)N3C[C@@H](O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148874790	HD	Annotated	Mild	
Cc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148874989	HD	Annotated	Mild	
CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CC2)c1=O	ZINC000149129192	HD	Annotated	Anodyne	 
CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1	ZINC000149211469	HD	Annotated	Mild	
COc1ccc2nc(COc3ccc(C[C@@H](C(N)=O)S(C)(=O)=O)cc3)n(C)c2c1	ZINC000149223093	HD	Annotated	Anodyne	 
COc1ccc2nc(COc3ccc(C[C@H](C(N)=O)S(C)(=O)=O)cc3)n(C)c2c1	ZINC000149223308	HD	Annotated	Anodyne	 
CCc1ncnc(N2CCN(C(=O)c3ccccn3)CC2)c1C#Cc1ccc(N)nc1	ZINC000149248808	HD	Annotated	Mild	
Cc1ncnc(N2CCC(CC(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1	ZINC000149258440	HD	Annotated	Mild	
CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1	ZINC000149269076	HD	Annotated	Mild	
Cn1cc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3n2)cn1	ZINC000149926473	HD	Annotated	Mild	
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2N1CCN(CCCSc2ccccc2)CC1	ZINC000001534535	HD	Annotated	Anodyne	
CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(C(=N)N)cc3)ccc21	ZINC000001541370	HD	Annotated	Mild	
Cn1c(CBr)nc2c1C(=O)c1nc(CBr)[nH]c(=O)c1C2=O	ZINC000001616715	HD	Annotated	Reactive	 
CCOC(=O)C1=C(C)N(NC(=O)c2ccccc2)[C@@]2(O)CCC[C@@]12C(=O)OCC	ZINC000001625358	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)C2=c3ncccc3=C3C(=O)c4ccccc4C(=O)[C@@H]32)cc1	ZINC000001634464	HD	Annotated	Clean	
CSC(=S)N(C)NC(=O)c1cccc(C(=O)NN(C)C(=S)SC)n1	ZINC000001634529	HD	Annotated	Reactive	
CCSc1[nH]c(/N=C(\NC(=O)c2ccccc2)NC(C)C)c(C(N)=O)c1C(N)=O	ZINC000001638060	HD	Annotated	Mild	
N#Cc1nsnc1-c1nc(-c2nsnc2C#N)nc(-c2nsnc2C#N)n1	ZINC000001647598	HD	Annotated	Mild	
CCCCNC(=S)Nc1nc(C(=O)NNS(=O)(=O)c2ccccc2)cs1	ZINC000001647809	HD	Annotated	Reactive	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(/C=C3\NC(=O)N(C)C3=O)cc2)cc1	ZINC000001649588	HD	Annotated	Mild	
N#Cc1nc(CC[C@@H](c2nc(C#N)c(N)o2)N2C(=O)c3ccccc3C2=O)oc1N	ZINC000001649976	HD	Annotated	Mild	
COc1ccc(/C=C2\N=C(c3ccccc3)N(NC3=NC(=O)CC(=O)N3)C2=O)cc1	ZINC000001651119	HD	Annotated	Anodyne	
CCN1C(=O)CS/C1=N\NC(=O)CSc1nc2ccccc2c(=O)n1CC	ZINC000001652783	HD	Annotated	Reactive	
C=CCN1C(=O)CS/C1=N\NC(=O)CSc1nc2ccccc2c(=O)n1CC	ZINC000001652784	HD	Annotated	Reactive	
CN(C)C(=S)N/N=C(C(=N/NC(=S)N(C)C)\c1ccccn1)/c1ccccn1	ZINC000001653431	HD	Annotated	Mild	
COc1c(-c2nc3ccc(N4CCN(C)CC4)nc3[nH]2)cc(OC)c2[nH]c(CO)nc12	ZINC000001658433	HD	Annotated	Anodyne	
O=C(N/N=C/C=C/c1ccccc1)[C@H](O)[C@@H](O)C(=O)N/N=C/C=C/c1ccccc1	ZINC000001688747	HD	Annotated	Reactive	
COc1cccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	ZINC000001782757	HD	Annotated	Anodyne	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	ZINC000001782761	HD	Annotated	Anodyne	
Cc1nc2c(C)cccn2c1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000001814204	HD	Annotated	Anodyne	
Cc1nc2c(C)cccn2c1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000001814205	HD	Annotated	Anodyne	
Cc1nc2c(C)cccn2c1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000001814206	HD	Annotated	Anodyne	
O=C1CSc2nnc(CCCCCCCCc3nnc4n3NC(=O)CS4)n2N1	ZINC000001862005	HD	Annotated	Anodyne	
CC(=O)O[C@@]12O[C@@](C)([C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)N(c1ccccc1)C2=O	ZINC000001863586	HD	Annotated	Anodyne	 
N=C(N)c1ccc(-c2csc(N(CC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1	ZINC000001891948	HD	Annotated	Anodyne	
O=C1C(Cl)=C(Cl)C(=O)N1CCOCCN1C(=O)C(Cl)=C(Cl)C1=O	ZINC000001956341	HD	Annotated	Anodyne	 
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	ZINC000015053495	HD	Annotated	Mild	in-vitro biogenic
COc1cccc(N2CCN([C@H]3CN(C(=O)Nc4ccccc4C)C[C@@H]3O)CC2=O)c1	ZINC000015062122	HD	Annotated	Anodyne	 
COc1ccc(CNCCN2CCCCC2=O)cc1OC[C@@H](O)CN(C)C(C)C	ZINC000015064265	HD	Annotated	Anodyne	 
COc1ccc(CNCCN2CCCCC2=O)cc1OC[C@H](O)CN(C)C(C)C	ZINC000015064266	HD	Annotated	Anodyne	 
CN(Cc1cnccn1)C(=O)CCCn1nnnc1CN1CCc2ccccc2C1	ZINC000015064274	HD	Annotated	Anodyne	 
O=C(CCCn1nnnc1CN1CCc2ccccc2C1)NCCc1cscn1	ZINC000015065335	HD	Annotated	Anodyne	 
CN(Cc1cnn(C)c1)C(=O)CCCn1nnnc1CN1CCc2ccccc2C1	ZINC000015066219	HD	Annotated	Anodyne	 
C[C@@H](O)CCC/C=C/[C@@H](O)[C@@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000015104243	HD	Annotated	Anodyne	
C[C@H](O)CCC/C=C/[C@@H](O)[C@@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000015104245	HD	Annotated	Anodyne	
C[C@@H](O)CCC/C=C/[C@H](O)[C@@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000015104247	HD	Annotated	Anodyne	
C[C@H](O)CCC/C=C/[C@H](O)[C@@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000015104249	HD	Annotated	Anodyne	
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@@H](O)C(C)(C)O)C1=O	ZINC000015104251	HD	Annotated	Mild	in-man endogenous
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@@H](O)C(C)(C)O)C1=O	ZINC000015104253	HD	Annotated	Mild	in-man endogenous
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@H]2OC2(C)C)[C@@H](C[C@@H](O)C(C)(C)O)C1=O	ZINC000015104255	HD	Annotated	Mild	in-man
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@H]2OC2(C)C)[C@@H](C[C@@H](O)C(C)(C)O)C1=O	ZINC000015104257	HD	Annotated	Mild	in-man
C=C[C@]1(C)[C@@H]2OC(=O)C(=C)[C@H]([C@@H](OC(=O)[C@@](C)(O)CC)[C@H]1C(=C)C=O)[C@H]2OC(C)=O	ZINC000015108122	HD	Annotated	Reactive	
C=C1C(=O)O[C@@H]2[C@H]3C(C=O)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000015110410	HD	Annotated	Reactive	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	ZINC000015110453	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@H]21	ZINC000015158412	HD	Annotated	Anodyne	 
C=C(C)[C@H]1C/C=C(/C(=O)OC)[C@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	ZINC000015158842	HD	Annotated	Mild	
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(COC(=O)C1)O2	ZINC000015166137	HD	Annotated	Anodyne	in-vitro biogenic
COC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2cc(C(=O)O)oc(=O)c2)[C@@H]1C(=O)O	ZINC000015203057	HD	Annotated	Clean	 
COc1cc2c(cc1OS(=O)(=O)CC(=O)O)[C@]13C[C@@H](OC)C=CC1=CCN3CC2	ZINC000015203668	HD	Annotated	Anodyne	 
CO[C@H]1C=CC2=CCN3CCc4cc(OS(=O)(=O)CC(=O)O)c(O)cc4[C@]23C1	ZINC000015203724	HD	Annotated	Anodyne	in-man endogenous
CO[C@@H]1C=CC2=CCN3CCc4cc(OS(=O)(=O)CC(=O)O)c(O)cc4[C@]23C1	ZINC000015203726	HD	Annotated	Anodyne	in-man endogenous
CO[C@H]1C=CC2=CCN3CCc4cc(OS(=O)(=O)CC(=O)O)c(O)cc4[C@@]23C1	ZINC000015203727	HD	Annotated	Anodyne	in-man endogenous
CO[C@@H]1C=CC2=CCN3CCc4cc(OS(=O)(=O)CC(=O)O)c(O)cc4[C@@]23C1	ZINC000015203729	HD	Annotated	Anodyne	in-man endogenous
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CC(C)=O)C[C@@H]3O	ZINC000015215757	HD	Annotated	Clean	 
COC1=C(C)C(=O)c2c(cc(OC)c(CSC[C@@H](NC(C)=O)C(=O)O)c2O)C1=O	ZINC000015215934	HD	Annotated	Mild	 
COC1=CC(=O)c2c(cc(OC)c(CSC[C@@H](NC(C)=O)C(=O)O)c2O)C1=O	ZINC000015215938	HD	Annotated	Mild	 
Cc1cnnc(/N=C(/N)Nc2ccc(S(=O)(=O)Nc3nc(C)ccc3C)cc2)n1	ZINC000015226847	HD	Annotated	Mild	
CC(=O)N[C@@H](CSc1c2nc3cc(C(=O)O)ccc3oc-2cc(=O)c1N)C(=O)O	ZINC000015264106	HD	Annotated	Bother	in-vitro
CC(=O)N[C@@H](CSc1c2nc3cc(C=O)ccc3oc-2cc(=O)c1N)C(=O)O	ZINC000015264113	HD	Annotated	Bother	in-vitro
CC(=O)N[C@H](CSc1c2nc3cc(C=O)ccc3oc-2cc(=O)c1N)C(=O)O	ZINC000015264115	HD	Annotated	Bother	in-vitro
Cc1[nH]c(Cc2[nH]cc(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c1CC(=O)O	ZINC000015277485	HD	Annotated	Anodyne	in-vitro
CCNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21	ZINC000150030463	HD	Annotated	Anodyne	 
Cn1c2c(sc1=O)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2	ZINC000150198071	HD	Annotated	Anodyne	 
Nc1c(/C=C2\C=Nc3ccccc32)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12	ZINC000015837251	HD	Annotated	Anodyne	 
CC(NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)=C1C=CC(=O)C=C1	ZINC000015880018	HD	Annotated	Reactive	 
O=C(CNC(=O)c1ccc2c(c1)OCO2)NN/C=C1\C=C(Br)C=CC1=O	ZINC000015880034	HD	Annotated	Reactive	 
COc1cccc(-c2c(C(=O)N/N=C(/C)c3ccncc3)nnn2-c2nonc2N)c1	ZINC000015894632	HD	Annotated	Reactive	 
CCCN(CCC)Cc1c(C(=O)N/N=C\c2ccco2)nnn1-c1nonc1N	ZINC000015895130	HD	Annotated	Reactive	 
CCCN(CCC)Cc1c(C(=O)N/N=C\c2ccc(C)o2)nnn1-c1nonc1N	ZINC000015895314	HD	Annotated	Reactive	 
CCCN(CCC)Cc1c(C(=O)N/N=C\c2ccsc2)nnn1-c1nonc1N	ZINC000015895317	HD	Annotated	Reactive	 
CCCN(CCC)Cc1c(C(=O)N/N=C\c2cccs2)nnn1-c1nonc1N	ZINC000015895319	HD	Annotated	Reactive	 
Nc1nonc1-n1nnc(C(=O)NN/C=C2\C=Nc3ccccc32)c1-c1ccccc1	ZINC000015933996	HD	Annotated	Reactive	 
Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCCC3)nn12	ZINC000015934774	HD	Annotated	Mild	 
CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1	ZINC000015935306	HD	Annotated	Anodyne	 
CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(F)cc1)N1C(=O)c3ccccc3NC(=O)[C@@]21C	ZINC000015935782	HD	Annotated	Anodyne	 
Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccc4)CC(=O)N23)o1	ZINC000015941167	HD	Annotated	Anodyne	 
C[C@@]12C(=O)N(CC3CC3)CC(=O)N1[C@H](C1CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000015941180	HD	Annotated	Anodyne	 
CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21C	ZINC000015941188	HD	Annotated	Anodyne	 
CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1	ZINC000015952240	HD	Annotated	Anodyne	 
CN(C(=O)CSC1=NN/C(=C2/C=Nc3ccccc32)O1)[C@@H]1CCS(=O)(=O)C1	ZINC000015953005	HD	Annotated	Anodyne	
CN(C(=O)CSC1=NN/C(=C2/C=Nc3ccccc32)O1)[C@H]1CCS(=O)(=O)C1	ZINC000015953006	HD	Annotated	Anodyne	
CCOc1ccccc1NC(=O)C(=O)NN/C=C1\C=C(Br)C=CC1=O	ZINC000015953263	HD	Annotated	Reactive	 
COC1=C/C(=C/NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C=C([N+](=O)[O-])C1=O	ZINC000015961921	HD	Annotated	Mild	 
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccn2)c1CNc1ccccc1	ZINC000015985579	HD	Annotated	Reactive	 
C=C(C)[C@H]1C/C=C(\C(=O)OC)[C@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	ZINC000156602718	HD	Annotated	Mild	 
C=C(C)[C@H]1C/C=C(\C(=O)OC)[C@@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	ZINC000156602982	HD	Annotated	Mild	 
CO[C@]12CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@H](O)C[C@]1(C)OC(C)=O)O2	ZINC000157026794	HD	Annotated	Anodyne	 
C=C(C)C(=O)O[C@@H]1/C=C(\C=O)[C@H](OCC)CC[C@@]2(CO2)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000157045147	HD	Annotated	Reactive	 
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)C[C@@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	ZINC000157046006	HD	Annotated	Mild	 
C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@@H](C)COC[C@@H](C)O	ZINC000016052094	HD	Annotated	Anodyne	
CCc1ccc(OCC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc1	ZINC000016507236	HD	Annotated	Reactive	 
Cc1c(C#N)c(O)nc(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000016694102	HD	Annotated	Mild	
CC(C)(C)N/N=C(C(\O)=N\c1n[nH]c(=S)[nH]1)/[C@@H]1C(=O)Nc2ccccc2[S@@]1=O	ZINC000016957760	HD	Annotated	Mild	
CC(=O)CC(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4	ZINC000165071672	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@H](C)CC	ZINC000165953393	HD	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000165953513	HD	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@H](C)CC	ZINC000165953608	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000165953715	HD	Annotated	Anodyne	biogenic
COC(=O)[C@H](O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C=O)[C@@H]4CC1)[C@H]32	ZINC000166278851	HD	Annotated	Anodyne	
COc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)NCCN3CCOCC3)c(C)c12	ZINC000166488286	HD	Annotated	Anodyne	 
COCCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)NCCN(C)C)c(C)c12	ZINC000166638411	HD	Annotated	Anodyne	 
COc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14	ZINC000166877560	HD	Annotated	Anodyne	
CNC[C@@H](Nc1ncnc2c1=C[C@@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	ZINC000167078702	HD	Annotated	Mild	
CNC[C@H](Nc1ncnc2c1=C[C@@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	ZINC000167078807	HD	Annotated	Mild	
CNC[C@@H](Nc1ncnc2c1=C[C@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	ZINC000167078920	HD	Annotated	Mild	
CNC[C@H](Nc1ncnc2c1=C[C@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	ZINC000167079013	HD	Annotated	Mild	
COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-n2ccnn2)c1	ZINC000167146099	HD	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-n2ccnn2)c1	ZINC000167146204	HD	Annotated	Anodyne	
COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c(-n2ccnn2)c1	ZINC000167146299	HD	Annotated	Anodyne	
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	ZINC000168092627	HD	Annotated	Mild	 
N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CO)n1	ZINC000168478704	HD	Annotated	Mild	
Cc1nnn(-c2ccc(F)cc2)c1COc1cc(C(=O)NN2CCOCC2)n(C)n1	ZINC000168597505	HD	Annotated	Anodyne	
CC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1	ZINC000169289968	HD	Annotated	Anodyne	
CC1(C)[C@H]2CC[C@@](C)(O2)[C@H]1COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1	ZINC000169289969	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	ZINC000169290674	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	ZINC000169290675	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	ZINC000169290676	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	ZINC000169290677	HD	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1	ZINC000169292775	HD	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1	ZINC000169292777	HD	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1	ZINC000169292778	HD	Annotated	Anodyne	
O=C(C[C@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000169294067	HD	Annotated	Anodyne	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000169294260	HD	Annotated	Mild	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000169294261	HD	Annotated	Mild	 
CC(/C=C\C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000169294262	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000169294263	HD	Annotated	Mild	 
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000169294561	HD	Annotated	Mild	 
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000169294562	HD	Annotated	Mild	 
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000169294563	HD	Annotated	Mild	 
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000169294564	HD	Annotated	Mild	 
CN1CCN(C(=O)C[C@@H]2C/C=C\CCC(=O)O[C@H](c3ccccc3)CNC2=O)CC1	ZINC000169294947	HD	Annotated	Anodyne	
C[C@@H](NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	ZINC000169294993	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]3C1=O	ZINC000169296320	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]3C1=O	ZINC000169296321	HD	Annotated	Anodyne	 
CCCC[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@@H]([C@@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000169297625	HD	Annotated	Anodyne	
CCCC[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@H]([C@@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000169297626	HD	Annotated	Anodyne	
CCCC[C@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@@H]([C@@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000169297662	HD	Annotated	Anodyne	
CCCC[C@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@H]([C@@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000169297663	HD	Annotated	Anodyne	
COc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000169298490	HD	Annotated	Anodyne	 
COc1ccc(C(=O)NC[C@]23C=C[C@@H](O2)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000169298492	HD	Annotated	Anodyne	
COc1ccc(C(=O)NC[C@@]23C=C[C@H](O2)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000169298493	HD	Annotated	Anodyne	
C1CNCCN(CC[C@]23O[C@@]4(CCN5CCCNCC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)C1	ZINC000169299829	HD	Annotated	Anodyne	
C1CNCCN(CC[C@@]23O[C@@]4(CCN5CCCNCC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)C1	ZINC000169299830	HD	Annotated	Anodyne	
C1CNCCN(CC[C@]23O[C@]4(CCN5CCCNCC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)C1	ZINC000169299831	HD	Annotated	Anodyne	
C1CNCCN(CC[C@]23O[C@@]4(CCN5CCCNCC5)[C@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@H]53)C1	ZINC000169299832	HD	Annotated	Anodyne	
O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000169300021	HD	Annotated	Anodyne	
O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000169301249	HD	Annotated	Mild	
O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000169301250	HD	Annotated	Mild	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)NCCO)C(=O)N1	ZINC000169302038	HD	Annotated	Anodyne	
CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	ZINC000169302227	HD	Annotated	Mild	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	ZINC000169302229	HD	Annotated	Mild	
N=C1C2=C3CCCN3[C@@](O)(N3CCOCC3)[C@@H]2NC(=O)N1c1ccc(Cl)cc1	ZINC000169302230	HD	Annotated	Anodyne	
CN1CCn2cnc(C(=O)NCc3ccc(CNC(=O)OC(C)(C)C)cc3)c2C1=O	ZINC000169302757	HD	Annotated	Anodyne	 
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@H]2[C@@H](NN3C(=O)c4ccccc4C3=O)C(=O)N12	ZINC000169302968	HD	Annotated	Anodyne	
CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccnc3OC[C@@H]1O2	ZINC000169303080	HD	Annotated	Anodyne	
Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F	ZINC000169303403	HD	Annotated	Anodyne	 
Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F	ZINC000169303404	HD	Annotated	Anodyne	 
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1)[C@@H]1CC[C@H]31	ZINC000169303595	HD	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000169303597	HD	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000169303599	HD	Annotated	Anodyne	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000169303600	HD	Annotated	Anodyne	
COCCNC(=O)[C@@H]1C(=O)Nc2ccccc2C(=O)N1c1ccc2c(c1)OCCO2	ZINC000169303613	HD	Annotated	Anodyne	 
COCCNC(=O)[C@H]1C(=O)Nc2ccccc2C(=O)N1c1ccc2c(c1)OCCO2	ZINC000169303614	HD	Annotated	Anodyne	 
CO[C@H]1CC[C@H]2CCN(C)C(=O)CCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000169304030	HD	Annotated	Mild	
O=C(NC1CCCC1)[C@@H]1c2ccccc2OCC(=O)N1CCCN1CCOCC1	ZINC000169304326	HD	Annotated	Anodyne	 
O=C(NC1CCCC1)[C@H]1c2ccccc2OCC(=O)N1CCCN1CCOCC1	ZINC000169304328	HD	Annotated	Anodyne	 
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N12	ZINC000169304620	HD	Annotated	Anodyne	
CO[C@H]1CC[C@H]2CCN(C)C(=O)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000169305321	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)NC[C@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	ZINC000169306848	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@]23C=C[C@H](O2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	ZINC000169306850	HD	Annotated	Anodyne	
N[C@@H]1C=C[C@@H](NCCCNC[C@@H]2CCC[C@H](CNCCCN[C@@H]3C=C[C@H](N)C3)C2)C1	ZINC000169307566	HD	Annotated	Anodyne	
N[C@@H]1C=C[C@@H](NCCCNC[C@@H]2CCC[C@H](CNCCCN[C@H]3C=C[C@H](N)C3)C2)C1	ZINC000169307567	HD	Annotated	Anodyne	
Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N[C@@H](CO)C(C)C)cc3)nc12	ZINC000169310136	HD	Annotated	Anodyne	
Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N[C@H](CO)C(C)C)cc3)nc12	ZINC000169310139	HD	Annotated	Anodyne	
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]1OC(C)=O	ZINC000169310773	HD	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]1OC(C)=O	ZINC000169310775	HD	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]1OC(C)=O	ZINC000169310777	HD	Annotated	Mild	
CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)Nc1ncc(Cl)cn1)C2=O	ZINC000169310879	HD	Annotated	Mild	
CN(C)C[C@@H](O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1	ZINC000169312610	HD	Annotated	Anodyne	
CN(C)C[C@H](O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1	ZINC000169312611	HD	Annotated	Anodyne	
O=C(Nc1cnc2ccc(Cl)cn2c1=O)N1CCN(C(=O)c2ccco2)CC1	ZINC000169313113	HD	Annotated	Anodyne	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)NCCO)C(=O)N1	ZINC000169313528	HD	Annotated	Anodyne	
CCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(NC(=O)C(=O)OCC)c1Cl	ZINC000169316038	HD	Annotated	Anodyne	
CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1C#N	ZINC000169316049	HD	Annotated	Mild	
CN1C(=O)C[C@@](C(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)(c2ccccc2)C1=O	ZINC000169316442	HD	Annotated	Anodyne	
CN1C(=O)C[C@](C(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)(c2ccccc2)C1=O	ZINC000169316444	HD	Annotated	Anodyne	
CCOC(=O)C(=O)Nc1ccccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1=O	ZINC000169316485	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)CCCCO)CC(=O)O1	ZINC000169317458	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)CCCCO)CC(=O)O1	ZINC000169317459	HD	Annotated	Anodyne	
CCOC(=O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	ZINC000169319048	HD	Annotated	Anodyne	
CS(=O)(=O)OCCN1[C@@H](OO)CCO[P@@]1(=O)N(CCCl)CCCl	ZINC000169319557	HD	Annotated	Reactive	
CS(=O)(=O)OCCN1[C@H](OO)CCO[P@@]1(=O)N(CCCl)CCCl	ZINC000169319559	HD	Annotated	Reactive	
CC(=O)Nc1cc(NC(C)=O)cc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	ZINC000169320125	HD	Annotated	Reactive	
COC1CCN(S(=O)(=O)c2c(Cl)cc(S(N)(=O)=O)cc2Cl)CC1	ZINC000169322146	HD	Annotated	Anodyne	
CO[C@]12[C@H]3N[C@@H]3CN1c1c(O)c(C)c(/N=C3/C=CN=N3)c(O)c1[C@@H]2COC(N)=O	ZINC000169323223	HD	Annotated	Mild	
CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@@H]1N[C@H]12	ZINC000169323224	HD	Annotated	Mild	
CO[C@]12[C@H]3N[C@H]3CN1c1c(O)c(C)c(/N=C3/C=CN=N3)c(O)c1[C@@H]2COC(N)=O	ZINC000169323227	HD	Annotated	Mild	
NCCCCNC1=C2C(=O)c3c(O)ccc(O)c3C(=O)C2=C(NCCCCN)CC1	ZINC000169323874	HD	Annotated	Mild	
CC(=O)N1CCN(CCC(=O)N[C@H]2C(=O)CC[C@@]3(C)c4cc(C)ccc4O[C@@H]23)CC1	ZINC000169323917	HD	Annotated	Anodyne	
Cc1ccc2c(c1)[C@]1(C)CC/C(=N\O)[C@H](NC(=O)CCN3CCN(C)CC3)[C@@H]1O2	ZINC000169323929	HD	Annotated	Mild	
Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)OCCN3CCN(C)CC3)[C@@H]1O2	ZINC000169323950	HD	Annotated	Anodyne	
Cc1cc(=O)n(C(=O)c2nc3c(c(=O)[nH]2)[C@@H]2CCCN2C(=O)N3c2ccccc2)[nH]1	ZINC000169325942	HD	Annotated	Anodyne	
Cc1cc(=O)n(C(=O)c2nc3c(c(=O)[nH]2)[C@H]2CCCN2C(=O)N3c2ccccc2)[nH]1	ZINC000169325944	HD	Annotated	Anodyne	
CCOC(=O)C1=C(O)c2cc(N)c(N3CCN(C)CC3)cc2N(C2CC2)S1(=O)=O	ZINC000169327258	HD	Annotated	Clean	
C/C=C/C=C/C(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)/C=C/C=C/C	ZINC000169328574	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1COC(=O)C12C=CC(C)(CC1)CC2	ZINC000169330159	HD	Annotated	Anodyne	
CC(C)=CCC[C@]1(C)O[C@@H]1Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1	ZINC000169331280	HD	Annotated	Anodyne	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000169331569	HD	Annotated	Anodyne	
COc1ccc(-n2nnnc2[S@@](=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000169331777	HD	Annotated	Bother	
COc1ccc(-n2nnnc2[S@](=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000169331778	HD	Annotated	Bother	
O=[N+]([O-])c1ccc(-n2nnnc2[S@@](=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000169331779	HD	Annotated	Bother	
O=[N+]([O-])c1ccc(-n2nnnc2[S@](=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000169331780	HD	Annotated	Bother	
COc1ccc(-n2nnnc2S(=O)(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000169331783	HD	Annotated	Bother	
COc1cc(/C=C/C(=O)N2CCC=C(N3CCOCC3)C2=O)cc(OC)c1OC	ZINC000169331801	HD	Annotated	Anodyne	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	ZINC000169332776	HD	Annotated	Mild	 
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	ZINC000169332778	HD	Annotated	Mild	 
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	ZINC000169332779	HD	Annotated	Mild	 
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	ZINC000169332975	HD	Annotated	Mild	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	ZINC000169332978	HD	Annotated	Mild	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	ZINC000169332980	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169333922	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169333924	HD	Annotated	Mild	
CCOC(=O)C[C@@H]1Sc2nc(=O)cc(NC(C)=O)n2[C@@]1(O)c1ccc(Cl)cc1	ZINC000169335474	HD	Annotated	Anodyne	
CCOC(=O)C[C@H]1Sc2nc(=O)cc(NC(C)=O)n2[C@@]1(O)c1ccc(Cl)cc1	ZINC000169335475	HD	Annotated	Anodyne	
CCOC(=O)C[C@@H]1Sc2nc(=O)cc(NC(C)=O)n2[C@]1(O)c1ccc(Cl)cc1	ZINC000169335476	HD	Annotated	Anodyne	
CCOC(=O)C[C@H]1Sc2nc(=O)cc(NC(C)=O)n2[C@]1(O)c1ccc(Cl)cc1	ZINC000169335477	HD	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@]23C(=NN=C(SC)[C@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000169336331	HD	Annotated	Clean	
COC(=O)[C@H]1C[C@]23C(=NN=C(SC)[C@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000169336333	HD	Annotated	Clean	
CC(=O)Nc1cc(NC(C)=O)cc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	ZINC000169336528	HD	Annotated	Reactive	
CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C(=O)O)cc3C)cc2)C1=S	ZINC000169336826	HD	Annotated	Anodyne	
C=CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C(=O)O)cc3C)cc2)C1=S	ZINC000169336828	HD	Annotated	Mild	
CCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C(=O)O)cc3C)cc2)C1=S	ZINC000169336830	HD	Annotated	Anodyne	
CCN1C(=O)CCN(S(=O)(=O)c2ccc(-n3nc(C(=O)O)cc3C)cc2)C1=S	ZINC000169336848	HD	Annotated	Anodyne	
CC(C)=CCC[C@@]1(C)O[C@@H]1Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1	ZINC000169338601	HD	Annotated	Anodyne	
CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	ZINC000169339298	HD	Annotated	Bother	
CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	ZINC000169339300	HD	Annotated	Bother	
CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	ZINC000169339303	HD	Annotated	Bother	
CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	ZINC000169339306	HD	Annotated	Bother	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3ccc(F)nc3OC[C@@H]1O2	ZINC000169340135	HD	Annotated	Anodyne	
CO[C@H]1CC[C@H]2CC(=O)N(C)CCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000169340305	HD	Annotated	Mild	
O=C(N/N=C/C=C\c1ccccc1)[C@@H](O)[C@@H](O)C(=O)N/N=C\C=C/c1ccccc1	ZINC000169341123	HD	Annotated	Reactive	
O=C(N/N=C\C=C\c1ccccc1)[C@@H](O)[C@@H](O)C(=O)N/N=C\C=C/c1ccccc1	ZINC000169341124	HD	Annotated	Reactive	
O=C(N/N=C/C=C/c1ccccc1)[C@@H](O)[C@@H](O)C(=O)N/N=C\C=C/c1ccccc1	ZINC000169341126	HD	Annotated	Reactive	
Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccccc3OC(F)(F)F)nc2n1	ZINC000169342506	HD	Annotated	Anodyne	
Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)nc2n1	ZINC000169342514	HD	Annotated	Anodyne	
CCCc1cc(=O)oc2c3c(cc(OCCN4CCOCC4)c12)O[C@@H]([N+](=O)[O-])[C@@H]3O	ZINC000169342999	HD	Annotated	Bother	
CCCc1cc(=O)oc2c3c(cc(OCCN4CCOCC4)c12)O[C@H]([N+](=O)[O-])[C@H]3O	ZINC000169343012	HD	Annotated	Bother	
CCC(=O)OCc1cn(CCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1	ZINC000169346135	HD	Annotated	Reactive	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@@H](N)C(=O)O)CC(=O)O1	ZINC000169346271	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@H](N)C(=O)O)CC(=O)O1	ZINC000169346273	HD	Annotated	Anodyne	
N[C@@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc(F)ccc21	ZINC000169346649	HD	Annotated	Anodyne	
N[C@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc(F)ccc21	ZINC000169346650	HD	Annotated	Anodyne	
C=CCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)[nH]c(=O)/c1=C\c1ccccc1	ZINC000169348708	HD	Annotated	Mild	 
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(=O)N3CCOCC3)cc1)C2=O	ZINC000169348814	HD	Annotated	Mild	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	ZINC000169350100	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000169351197	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@@H](O/N=C/C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000169351199	HD	Annotated	Mild	
C=CC[C@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000169351201	HD	Annotated	Mild	
C=CC[C@H]1C=C[C@@H](O/N=C/C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000169351203	HD	Annotated	Mild	
COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1	ZINC000169351309	HD	Annotated	Anodyne	
COC(=O)CNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12	ZINC000169352017	HD	Annotated	Anodyne	
CC[C@]1(C(=O)O)C[C@@H](C(=O)OC)C2=Nc3cc(OC)ccc3[C@@]23CCN(CCO)[C@@H]13	ZINC000169352311	HD	Annotated	Anodyne	
CC[C@]1(C(=O)O)C[C@@H](C(=O)OC)C2=Nc3cc(OC)ccc3[C@@]23CCN(CCO)[C@H]13	ZINC000169352312	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(Br)cc1F	ZINC000169353636	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(Br)cc1F	ZINC000169353637	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(Br)cc1F	ZINC000169353638	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(Br)cc1F	ZINC000169353639	HD	Annotated	Anodyne	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCn3cc(C4CC4)nn3)nn2)O1	ZINC000169353717	HD	Annotated	Mild	
CCOC(=O)N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169354725	HD	Annotated	Reactive	
CCOC(=O)N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169354726	HD	Annotated	Reactive	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000169355478	HD	Annotated	Anodyne	
O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000169355530	HD	Annotated	Anodyne	
O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000169355643	HD	Annotated	Anodyne	
C#CCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(C)c1ccccc13	ZINC000169355817	HD	Annotated	Mild	
C#CCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(C)c1ccccc13	ZINC000169355818	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169356335	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000169356336	HD	Annotated	Mild	
COC(=O)C1(C(=O)OC)[C@H]2C(=O)[C@@H]3[C@@H]([C@@H]21)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000169357686	HD	Annotated	Anodyne	
COC(=O)C1(C(=O)OC)[C@@H]2[C@H]1C(=O)[C@H]1[C@@H]2C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000169357687	HD	Annotated	Anodyne	
COC(=O)C1(C(=O)OC)[C@H]2C(=O)[C@H]3[C@@H]([C@@H]21)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000169357688	HD	Annotated	Anodyne	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000169357722	HD	Annotated	Anodyne	
OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000169358814	HD	Annotated	Mild	
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000169358815	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	ZINC000169359039	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	ZINC000169359040	HD	Annotated	Mild	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C/[C@H]3OC(=O)[C@@]1(C)[C@H]23	ZINC000169360661	HD	Annotated	Mild	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C/[C@H]3OC(=O)[C@@]1(C)[C@@H]23	ZINC000169360662	HD	Annotated	Mild	
C[C@@H]1O[C@H](OCCCNC(=O)O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O	ZINC000169362603	HD	Annotated	Anodyne	 
C[C@H](OC(=O)NCCCO[C@H]1O[C@H](C)[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	ZINC000169362604	HD	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@](O)(C=C[C@@]52CO)[C@@]63O)CC[C@@H]41	ZINC000169363372	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@]2(O)CC[C@](C)(/C=C3\OC(=O)C(COC)=C31)O2	ZINC000169363722	HD	Annotated	Anodyne	
CC(=O)OC/C=C(/CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C\[C@H]2OC(=O)[C@H](C)[C@H]12	ZINC000169363726	HD	Annotated	Anodyne	
CC(=O)OC/C=C(/CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)[C@H](C)[C@H]12	ZINC000169363728	HD	Annotated	Anodyne	
COC(=O)CC[S@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000169365417	HD	Annotated	Anodyne	
COC(=O)CC[S@@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000169365418	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C(=O)[C@@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	ZINC000169366900	HD	Annotated	Mild	
OC[C@H](O)[C@@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000169366902	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C(=O)[C@@H]2O[C@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	ZINC000169366903	HD	Annotated	Mild	
OC[C@H](O)[C@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000169366905	HD	Annotated	Mild	
Cc1cc(F)ccc1NCc1cc(C(=O)N2CC[C@@H](O)C2)cc(N2CC[C@@H](O)C2)n1	ZINC000169370925	HD	Annotated	Anodyne	
CC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000169371295	HD	Annotated	Anodyne	
CC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000169371296	HD	Annotated	Anodyne	
COC(=O)C[S@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000169371639	HD	Annotated	Anodyne	
COC(=O)C[S@@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000169371640	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)CCN(C)C)CC(=O)O1	ZINC000169371923	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)CCN(C)C)CC(=O)O1	ZINC000169371924	HD	Annotated	Anodyne	
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@H]12	ZINC000169372547	HD	Annotated	Anodyne	
C=C[C@](C)(O)[C@H]1O[C@@H](O)[C@]2([C@@H](C)CC[C@@]3(C)[C@@H]2CC(=O)[C@@H]2O[C@@]23C)[C@@H]1OC(C)=O	ZINC000169578270	HD	Annotated	Mild	
COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C	ZINC000169638221	HD	Annotated	Anodyne	
O=C1C[C@]2(C(=O)N(CO)c3cc(O)ccc32)[C@H](c2c[nH]c3ccccc23)[C@@H](CO)O1	ZINC000169638262	HD	Annotated	Anodyne	
CCC(=O)CC[C@@]12CO[C@@]34[C@H]5CC(=O)[C@]3(O)CC[C@@H]1CN(C)C[C@@]24C[C@H]5C(=O)OC	ZINC000169640122	HD	Annotated	Anodyne	
CC(=O)OCC1=C2[C@@H](OC(=O)C(C)C)C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O	ZINC000169644355	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21	ZINC000169645167	HD	Annotated	Mild	biogenic
CO[C@H]1C2=C(C(=O)C3=C(C[C@@H](O)[C@H](OC)O3)C2=O)[C@@]2(C)CCC(C)=C(C)[C@@H]2[C@@H]1O	ZINC000169648945	HD	Annotated	Mild	
CO[C@@H]1C2=C(C)[C@H]3C[C@@]4(COC(C)=O)C(=O)O[C@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3	ZINC000169659141	HD	Annotated	Anodyne	
C=C[C@@]1(C)[C@H]2[C@@H](OC(=O)C(C)C)[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O[C@H](OC(C)=O)[C@@]21CO1	ZINC000169663126	HD	Annotated	Mild	
C=C1[C@@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1OC(C)=O	ZINC000169664494	HD	Annotated	Mild	
CC[C@H](O)[C@@H]1CCC[C@@H]2[C@@H]3[C@@H](C)[C@@H](O)[C@]4(OC(=O)C(C)=C4OC)[C@@]3(O)CCCN12	ZINC000169665593	HD	Annotated	Anodyne	
CC[C@@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]12C3=O	ZINC000169666152	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]13C	ZINC000169668685	HD	Annotated	Anodyne	
CC[C@@H]1C(=O)CCCCN2C(=O)[C@@](O)(C[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@H](C)C(=O)O[C@@H]12	ZINC000169671444	HD	Annotated	Anodyne	
CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N(CCCC[C@]1(O)O2)C3=O	ZINC000169671445	HD	Annotated	Anodyne	
CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@H]2C(=O)C[C@@H]([C@@H]2C[C@H](C)C(=O)O2)N2CCCC[C@]1(O)C2=O	ZINC000169671446	HD	Annotated	Anodyne	
C=C[C@@](C)(O)[C@H]1O[C@@H](O)[C@]2([C@@H](C)CC[C@@]3(C)[C@H]2CC(=O)[C@@H]2O[C@@]23C)[C@@H]1OC(C)=O	ZINC000169674892	HD	Annotated	Mild	
CC[C@@H]1CN2CC[C@]34c5ccccc5N5[C@@H]6[C@@H]7O[C@@]53[C@@H](C[C@@]6(O)O[C@H]7CO)[C@H]1C[C@H]24	ZINC000169675320	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)C[C@H]1O)[C@H](C)[C@H]2O	ZINC000169675823	HD	Annotated	Mild	
Cn1cc(C(=O)c2cncc(N(N)C(=O)Cc3n[nH]c4c3CCC4)c2)c2cncnc21	ZINC000169686334	HD	Annotated	Reactive	
CN(C)CCCN1C(=O)C(=O)[C@H](C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	ZINC000169686637	HD	Annotated	Anodyne	
CN(C)CCCN1C(=O)C(=O)[C@@H](C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	ZINC000169686638	HD	Annotated	Anodyne	
COCc1cc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000169687258	HD	Annotated	Anodyne	
COCc1cc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000169687259	HD	Annotated	Anodyne	
COCc1cc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000169687260	HD	Annotated	Anodyne	
COCc1cc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000169687261	HD	Annotated	Anodyne	
COC(=O)C1=C(C)OC(=N)[C@@H](C#N)[C@@H]1c1cc(OC)c(OCC(N)=O)cc1Cl	ZINC000169687373	HD	Annotated	Mild	
COC(=O)C1=C(C)OC(=N)[C@H](C#N)[C@@H]1c1cc(OC)c(OCC(N)=O)cc1Cl	ZINC000169687374	HD	Annotated	Mild	
O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C=N/CCN1CCCCC1	ZINC000169688913	HD	Annotated	Mild	
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@H]3C1=O	ZINC000169689363	HD	Annotated	Anodyne	
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@H]3C1=O	ZINC000169689364	HD	Annotated	Anodyne	
C=c1cc2[nH]c(=O)/c(=C\c3cccn3CCCOc3ccc(OC)cc3)c(=N)n2o1	ZINC000169689784	HD	Annotated	Anodyne	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000169690333	HD	Annotated	Bother	 
COC(=O)CC1=C(C(=O)OC)[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H](C#N)C(=N)O1	ZINC000169691347	HD	Annotated	Mild	
COC(=O)CC1=C(C(=O)OC)[C@H](c2cc(OC)c(OC)cc2OC)[C@@H](C#N)C(=N)O1	ZINC000169691348	HD	Annotated	Mild	
COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(O)c(OC)c2)[C@H]1C(=O)c1ccccc1	ZINC000169693230	HD	Annotated	Anodyne	
COC(=O)C1=Nc2nnnn2[C@H](c2ccc(O)c(OC)c2)[C@H]1C(=O)c1ccccc1	ZINC000169693231	HD	Annotated	Anodyne	
Cn1c(SCC(=O)N/N=C/[c-]2cc([N+](=O)[O-])ccc2=O)nnc1-c1ccccc1	ZINC000169693300	HD	Annotated	Reactive	
CCc1ncnc(N2CCC(O)CC2)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1	ZINC000169697509	HD	Annotated	Mild	
CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(C)(=O)=O)c1	ZINC000169697518	HD	Annotated	Mild	
O=C(O)c1cc(NCCO)c2nc(N3CCOCC3)nc(-c3ccccc3O)c2n1	ZINC000169698816	HD	Annotated	Anodyne	
Cn1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)cn1	ZINC000169699464	HD	Annotated	Anodyne	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(CC(N)=O)C1=O	ZINC000169700441	HD	Annotated	Mild	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(CC(N)=O)C1=O	ZINC000169700442	HD	Annotated	Mild	
CNC(=O)c1nn(C)cc1NC(=O)c1nc(C(C)(C)C)ncc1Nc1cncnc1	ZINC000169701716	HD	Annotated	Anodyne	
CNC(=O)c1nn(C)cc1NC(=O)c1nc(CC(C)C)ncc1Nc1cncnc1	ZINC000169701718	HD	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc(C(C)(C)C)cnc2Nc2cncnc2)cnn1C	ZINC000169701774	HD	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc(C3CCC3)ncc2Nc2cncnc2)cnn1C	ZINC000169701816	HD	Annotated	Anodyne	
CNC(=O)c1c(NC(=O)c2nc(CC(C)C)ncc2Nc2cncnc2)cnn1C	ZINC000169701940	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(N3CC[C@@H](N=O)C3)c2c1=O	ZINC000169702079	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(N3CC[C@H](N=O)C3)c2c1=O	ZINC000169702080	HD	Annotated	Anodyne	
COc1cc(-c2cc(C(=O)N[C@@H]3CC[C@@H](C(=O)O)CC3)c3c(N)ncnn23)ccn1	ZINC000169704050	HD	Annotated	Anodyne	
COc1cc(-c2cc(C(=O)N[C@@H]3CC[C@@H](O)CC3)c3c(N)ncnn23)ccc1C(N)=O	ZINC000169704066	HD	Annotated	Anodyne	
COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(O)C3)c2n1	ZINC000169704226	HD	Annotated	Anodyne	
NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(OC[C@@H](O)CO)c3)nc12	ZINC000169704273	HD	Annotated	Anodyne	
NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(OC[C@H](O)CO)c3)nc12	ZINC000169704274	HD	Annotated	Anodyne	
NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC[C@@H](O)CO)nc12	ZINC000169704275	HD	Annotated	Anodyne	
NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC[C@H](O)CO)nc12	ZINC000169704276	HD	Annotated	Anodyne	
COCCN(C)c1ccc(-n2c(O)nnc2-c2cc(C(C)C)c(O)cc2O)c[n+]1[O-]	ZINC000169706530	HD	Annotated	Anodyne	
CS(=O)(=O)n1cc2c(n1)CN([C@H]1CS[C@@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000169708409	HD	Annotated	Anodyne	
NC(=O)Cn1cc2c(n1)CN([C@H]1CS[C@@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2	ZINC000169708411	HD	Annotated	Anodyne	
NC(=O)Cn1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2	ZINC000169708412	HD	Annotated	Anodyne	
CSC[C@@H](CN(CC1=CN=C2C(=O)N=CN=C12)Cc1ccccc1)[C@H](O)CO	ZINC000169708430	HD	Annotated	Anodyne	
CSC[C@H](CN(CC1=CN=C2C(=O)N=CN=C12)Cc1ccccc1)[C@H](O)CO	ZINC000169708431	HD	Annotated	Anodyne	
CC(C)(CNC(=O)c1nc(C#N)c2c(=O)n(Cc3ccccc3)ccc2c1O)C(=O)O	ZINC000169710938	HD	Annotated	Mild	
N#Cc1nc(C(=O)NCc2ccnnc2)c(O)c2ccn(Cc3ccccc3)c(=O)c12	ZINC000169710948	HD	Annotated	Mild	
COCCNC(=O)c1ncc2c(=O)n(Cc3ccc(OC)cc3OC)ccc2c1O	ZINC000169710964	HD	Annotated	Anodyne	
CC(C)NC(=O)NCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710974	HD	Annotated	Anodyne	
COC(=O)N(C)CCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710983	HD	Annotated	Anodyne	
Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nc(C5CC5)n(C)c(=O)c4C3)ncnn12	ZINC000169711774	HD	Annotated	Anodyne	
CCn1c(C2CC2)nc2c(c1=O)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2	ZINC000169711778	HD	Annotated	Anodyne	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)[C@@H](C)C1=O	ZINC000169715182	HD	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)[C@H](C)C1=O	ZINC000169715183	HD	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@@H](C)C1=O	ZINC000169715184	HD	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@H](C)C1=O	ZINC000169715185	HD	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)[C@@H](C)C1=O	ZINC000169715194	HD	Annotated	Mild	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)[C@H](C)C1=O	ZINC000169715195	HD	Annotated	Mild	
CN(C)CCCN1CCN(CCCn2c(O)c3n(c2=O)Cc2ccccc2C3)CC1	ZINC000169718921	HD	Annotated	Anodyne	
C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(Br)c12	ZINC000169719825	HD	Annotated	Anodyne	
CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@@H]1C(=O)NCCOCCOCCN=[N+]=[N-]	ZINC000169720079	HD	Annotated	Clean	
CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@@H]1C(=O)NCCOCCOCCN=[N+]=[N-]	ZINC000169720080	HD	Annotated	Clean	
CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@H]1C(=O)NCCOCCOCCN=[N+]=[N-]	ZINC000169720081	HD	Annotated	Clean	
CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@H]1C(=O)NCCOCCOCCN=[N+]=[N-]	ZINC000169720082	HD	Annotated	Clean	
COc1ccc2c(c1)/C(=N/n1cc(O)n(CCCN3CCN(C)CC3)c1=O)CCO2	ZINC000169721352	HD	Annotated	Mild	
CN1CCN(CCCn2c(O)cn(/N=C3\CCOc4ccc(Cl)cc43)c2=O)CC1	ZINC000169721357	HD	Annotated	Mild	
CN1CCN(CCCCn2c(O)cn(/N=C3\CCOc4ccc(O)cc43)c2=O)CC1	ZINC000169721362	HD	Annotated	Mild	
Cc1ccc2c(c1)/C(=N/n1cc(O)n(CCCCN3CCN(C)CC3)c1=O)CCO2	ZINC000169721364	HD	Annotated	Mild	
COC(=O)CN/C=C1\C(=O)CC[C@@]2(C)c3cc4c(cc3C(=O)C(=O)[C@@H]12)C(=O)C=CC4=O	ZINC000169724443	HD	Annotated	Mild	
COC(=O)CN/C=C1\C(=O)CC[C@@]2(C)c3cc4c(cc3C(=O)C(=O)[C@H]12)C(=O)C=CC4=O	ZINC000169724444	HD	Annotated	Mild	
Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1cnc[nH]1	ZINC000169724676	HD	Annotated	Anodyne	
Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1CC1CCNCC1	ZINC000169724677	HD	Annotated	Anodyne	
CCCC[C@@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@H]([C@@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000169727409	HD	Annotated	Anodyne	
CCCC[C@@]12[C@H]3[C@H](O)CN1[C@H]1C[C@H]2O[C@@]32O[C@@H]([C@@H]3OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000169727410	HD	Annotated	Anodyne	
O=C(O)Cn1c(O)cn(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)c1=O	ZINC000169727423	HD	Annotated	Mild	
O=C1N=c2cc([N+](=O)[O-])ccc2=C1c1[nH]c2ccc(Br)cc2c1NO	ZINC000169729438	HD	Annotated	Bother	
O=c1nc2sc([N+](=O)[O-])cn2c2c1[C@@H](c1ccccc1[N+](=O)[O-])NC(=S)N2	ZINC000169729540	HD	Annotated	Bother	
O=c1nc2sc([N+](=O)[O-])cn2c2c1[C@H](c1ccccc1[N+](=O)[O-])NC(=S)N2	ZINC000169729541	HD	Annotated	Bother	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C/C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000169729606	HD	Annotated	Mild	
O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1	ZINC000169748478	HD	Annotated	Reactive	in-vivo
O=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(S(=O)(=O)c2ccccc2)s1	ZINC000169879842	HD	Annotated	Reactive	
O=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccccc1	ZINC000169879928	HD	Annotated	Reactive	
OB(c1ccccc1)c1cccc(COCc2cccc(B(O)c3ccccc3)c2)c1	ZINC000169912800	HD	Annotated	Unstable	
COC[C@@H](COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC	ZINC000169938774	HD	Annotated	Mild	
COC[C@H](COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC	ZINC000169938777	HD	Annotated	Mild	
Cn1c(-c2ccccc2)cc(=NNS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc21	ZINC000017110208	HD	Annotated	Anodyne	 
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	ZINC000017125274	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	ZINC000017125280	HD	Annotated	Mild	
Cc1ccccc1NC(=O)/C(=N/NC(=O)CC#N)[C@H]1C(=O)N(c2ccccc2)N=C1N	ZINC000017191931	HD	Annotated	Reactive	
COC(=O)C1=C(C(=O)OC)[C@]23C=CC=C[C@]24C[C@@H](C(C(=O)OC)=C4C(=O)OC)[C@H]13	ZINC000017197480	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N/N=C/CN2C(=O)c3ccccc3C2=O)cc1OC	ZINC000017197755	HD	Annotated	Mild	
CCOC(=O)C1=C(C)N(NC(=O)c2ccccc2)[C@]2(O)CCC[C@@]12C(=O)OCC	ZINC000017198247	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N/N=C(\C)CN2C(=O)c3ccccc3C2=O)cc1OC	ZINC000017212455	HD	Annotated	Mild	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(CC(=O)c1sc(C(N)=S)nc1C)=N\N	ZINC000017214694	HD	Annotated	Mild	
CC(C)[C@H]1CNC(=O)[C@]2(/C=N/[C@H](C(C)C)CNC(=O)[C@]3(/C=N/1)CCCO3)CCCO2	ZINC000017218279	HD	Annotated	Anodyne	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017252276	HD	Annotated	Mild	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017252281	HD	Annotated	Mild	
N#Cc1c(-c2ccco2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017252285	HD	Annotated	Mild	
N#Cc1c(-c2ccco2)c2c(n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017252289	HD	Annotated	Mild	
C/C(=N\NC(=S)NCCNC(=S)N/N=C(\C)c1ccccn1)c1ccccn1	ZINC000017252666	HD	Annotated	Mild	
O=c1[nH]nc(-c2ccccc2)n1/N=C\CC/C=N\n1c(-c2ccccc2)n[nH]c1=O	ZINC000017261138	HD	Annotated	Mild	
CC(=O)OC[C@H]1O[C@@](COC(C)=O)(c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000017419585	HD	Annotated	Anodyne	
CC(=O)OC[C@H]1O[C@](COC(C)=O)(c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000017419588	HD	Annotated	Anodyne	
CC1(C)[C@H]2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)C(F)(F)F)O[C@]13C2	ZINC000170026941	HD	Annotated	Mild	
CC1(C)[C@@H]2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)C(F)(F)F)O[C@]13C2	ZINC000170026946	HD	Annotated	Mild	
O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000018143646	HD	Annotated	Mild	
O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000018143647	HD	Annotated	Mild	
CN1CCN(c2ccc3[nH]c(-c4cc(O)c5c(nc(CO)n5C)c4O)nc3n2)CC1	ZINC000018205331	HD	Annotated	Anodyne	
CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000018212865	HD	Annotated	Reactive	
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N/C(C)=O	ZINC000018279983	HD	Annotated	Bother	 
COCCCNc1nc2nonc2nc1N1CCC([C@@H](C)N2CCOCC2)CC1	ZINC000019223323	HD	Annotated	Anodyne	 
COCCCNc1nc2nonc2nc1N1CCC([C@H](C)N2CCOCC2)CC1	ZINC000019223324	HD	Annotated	Anodyne	 
COCCS(=O)(=O)c1ncc(CN(C)CCc2cn[nH]c2)n1Cc1ccccc1	ZINC000019226281	HD	Annotated	Anodyne	 
CN1CCN([C@@H]2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@H]2O)CC1	ZINC000019228731	HD	Annotated	Clean	 
CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(F)cc2)C1(F)F	ZINC000019319331	HD	Annotated	Anodyne	
Cc1ccc([C@H]2c3c(n(C)c(=O)n(C)c3=O)OC(N(C)C)(N(C)C)C2(F)F)cc1	ZINC000019319337	HD	Annotated	Anodyne	
COc1ccc([C@H]2c3c(n(C)c(=O)n(C)c3=O)OC(N(C)C)(N(C)C)C2(F)F)cc1	ZINC000019319339	HD	Annotated	Anodyne	
COc1ccc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)OC(N(C)C)(N(C)C)C2(F)F)cc1	ZINC000019320042	HD	Annotated	Anodyne	
Cc1ccc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)OC(N(C)C)(N(C)C)C2(F)F)cc1	ZINC000019321424	HD	Annotated	Anodyne	
CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2ccc(F)cc2)C1(F)F	ZINC000019321427	HD	Annotated	Anodyne	
CCN1CCN(C)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000019359121	HD	Annotated	Anodyne	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000194947365	HD	Annotated	Anodyne	
O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cnccn3)CC1)[C@H]1C=C[C@H]2[C@H]2CC[C@H]21	ZINC000194947377	HD	Annotated	Anodyne	
CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(CC)CC1	ZINC000019501916	HD	Annotated	Anodyne	 
CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(CC)CC1	ZINC000019501917	HD	Annotated	Anodyne	 
CCCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(C)CC1	ZINC000019502149	HD	Annotated	Anodyne	 
CCCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(C)CC1	ZINC000019502150	HD	Annotated	Anodyne	 
O=C(CCn1nnnc1CN1CCOCC1)N1CC[C@@H](c2ccccc2Cl)C1	ZINC000019536952	HD	Annotated	Anodyne	 
O=C(CCn1nnnc1CN1CCOCC1)N1CC[C@H](c2ccccc2Cl)C1	ZINC000019536955	HD	Annotated	Anodyne	 
COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C)CC2)c1	ZINC000019589815	HD	Annotated	Anodyne	
COc1ccc(OC)c([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C)CC2)c1	ZINC000019589816	HD	Annotated	Anodyne	
COc1ccc(OC)c([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C)CC2)c1	ZINC000019589817	HD	Annotated	Anodyne	
COc1ccc(OC)c([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C)CC2)c1	ZINC000019589818	HD	Annotated	Anodyne	
O=S(=O)(CC1CC1)c1ncc(CN2CCc3[nH]ncc3C2)n1C[C@@H]1CCCO1	ZINC000019731122	HD	Annotated	Anodyne	 
O=S(=O)(CC1CC1)c1ncc(CN2CCc3[nH]ncc3C2)n1C[C@H]1CCCO1	ZINC000019731124	HD	Annotated	Anodyne	 
CCS(=O)(=O)c1ncc(CN2CCN(C(C)=O)CC2)n1CCc1ccccc1	ZINC000019740677	HD	Annotated	Anodyne	 
C1C[C@@H](CN2CCOCC2)CN(c2nc3nonc3nc2N2CCSCC2)C1	ZINC000019741121	HD	Annotated	Anodyne	 
C1C[C@H](CN2CCOCC2)CN(c2nc3nonc3nc2N2CCSCC2)C1	ZINC000019741123	HD	Annotated	Anodyne	 
Clc1ccc(N2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)nc1	ZINC000019744275	HD	Annotated	Anodyne	 
O=S(=O)(c1ccccc1)N1C[C@H](O)[C@@H](N2CCCN(Cc3cccs3)CC2)C1	ZINC000019790619	HD	Annotated	Anodyne	 
O=C(CCCn1nnnc1CN1CCOCC1)N1CC[C@@H](c2ccccc2Cl)C1	ZINC000019841382	HD	Annotated	Anodyne	 
O=C(CCCn1nnnc1CN1CCOCC1)N1CC[C@H](c2ccccc2Cl)C1	ZINC000019841385	HD	Annotated	Anodyne	 
O=C1CN([C@@H]2c3ccccc3C3(CCN(C(=O)c4ccsc4)CC3)[C@H]2O)CCN1	ZINC000019939663	HD	Annotated	Anodyne	 
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]1OC(C)=O	ZINC000195034480	HD	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]1OC(C)=O	ZINC000195034495	HD	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]1OC(C)=O	ZINC000195034515	HD	Annotated	Mild	
O=S(=O)(c1ccccc1Cl)N1N=Cc2sc(Br)cc2B1O	ZINC000195057287	HD	Annotated	Anodyne	
O=[N+]([O-])c1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)cc1	ZINC000195065839	HD	Annotated	Bother	
Cc1ccc2c(n1)N(CCN1CCOCC1)C[C@H](C(=O)NC1CCC(C)CC1)[C@H]2O	ZINC000195211083	HD	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@@H](C)[C@@](O)(C=C[C@@]12CO)[C@@]43O	ZINC000195214283	HD	Annotated	Anodyne	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000195307576	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000195307585	HD	Annotated	Mild	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	ZINC000195307594	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000195346522	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000195346533	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000195346537	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000195346545	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	ZINC000195355423	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	ZINC000195355430	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	ZINC000195355436	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	ZINC000195355443	HD	Annotated	Anodyne	
C=CC[C@H](O)[C@@]12[C@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000195357798	HD	Annotated	Mild	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000195358193	HD	Annotated	Mild	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000195363022	HD	Annotated	Bother	 
COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)cc1	ZINC000195366554	HD	Annotated	Anodyne	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1	ZINC000195371103	HD	Annotated	Anodyne	 
C=CC[C@@H](O)[C@@]12[C@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000195386025	HD	Annotated	Mild	
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000195386033	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	ZINC000195412311	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	ZINC000195412314	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000195420605	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@@H](O/N=C/C[C@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000195420612	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000195420615	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@@H](O/N=C/C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000195420622	HD	Annotated	Mild	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000195449013	HD	Annotated	Mild	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C/[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000195449020	HD	Annotated	Mild	
CC(=C/[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C)/C=C/C(O)=C1/C(=O)CNC1=O	ZINC000195449027	HD	Annotated	Mild	
COc1ccc(N2C(=O)[C@@H]3CN(C)[C@]4(C(=O)Nc5ccc(OC)cc54)[C@@H]3C2=O)cc1	ZINC000195450889	HD	Annotated	Anodyne	
COc1ccc(N2C(=O)[C@H]3CN(C)[C@]4(C(=O)Nc5ccc(OC)cc54)[C@@H]3C2=O)cc1	ZINC000195450896	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1CCCN(Cc2cn(C[C@@H](O)COC(=O)C3CCCCC3)nn2)C1	ZINC000195451626	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1CCCN(Cc2cn(C[C@@H](O)COC(=O)C3CCCCC3)nn2)C1	ZINC000195451630	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	ZINC000195460441	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(CO)\C=C\[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	ZINC000195460448	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(CO)/C=C\[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	ZINC000195460453	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(CO)/C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	ZINC000195460458	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(\C)[C@]3(O)O[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	ZINC000195467792	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(\C)[C@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	ZINC000195467796	HD	Annotated	Mild	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)C(=O)OC(C)(C)C)c1cccc(F)c1)B(O)O	ZINC000195475145	HD	Annotated	Reactive	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)C(=O)OC(C)(C)C)c1cccc(F)c1)B(O)O	ZINC000195475152	HD	Annotated	Reactive	
COc1ccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)cc1	ZINC000195475162	HD	Annotated	Clean	 
COc1ccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)CC2)cc1	ZINC000195475169	HD	Annotated	Clean	 
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000195489279	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000195489281	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000195489286	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000195489290	HD	Annotated	Mild	
COC(=O)C1(C(=O)OC)[C@H]2C(=O)[C@@H]3[C@@H]([C@H]21)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000195501348	HD	Annotated	Anodyne	
COC(=O)C1(C(=O)OC)[C@H]2C(=O)[C@@H]3[C@H]([C@@H]21)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000195501352	HD	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@H]6[C@@H]5C[C@@]43O	ZINC000195510212	HD	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@]43O	ZINC000195510215	HD	Annotated	Anodyne	
CC(C)[C@H]1CNC(=O)[C@]2(/C=N\[C@H](C(C)C)CNC(=O)[C@]3(/C=N/1)CCCO3)CCCO2	ZINC000195515786	HD	Annotated	Anodyne	
CC(C)[C@H]1CNC(=O)[C@]2(/C=N/[C@H](C(C)C)CNC(=O)[C@]3(/C=N\1)CCCO3)CCCO2	ZINC000195515787	HD	Annotated	Anodyne	
CC(=O)O[C@]12O[C@@](C)([C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(c1ccccc1)C2=O	ZINC000195515825	HD	Annotated	Anodyne	
CC(=O)O[C@@]12O[C@](C)([C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(c1ccccc1)C2=O	ZINC000195515827	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[S@@](=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	ZINC000195518062	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[S@@](=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	ZINC000195518063	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[S@@](=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	ZINC000195518065	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[S@@](=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	ZINC000195518067	HD	Annotated	Anodyne	
COC(=O)C1=C(C(=O)OC)[C@]23C=CC=C[C@@]24C(C(=O)OC)=C(C(=O)OC)[C@H]4[C@@H]1C3	ZINC000195524525	HD	Annotated	Anodyne	
C=C1CC[C@]2(C)C3=C(C(=O)[C@@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]2C1=C	ZINC000197213654	HD	Annotated	Mild	
CC(=O)O[C@H]1CC[C@H]2C(=O)O[C@H]3C[C@]4(C)O[C@H](C5=C[C@@H](O)OC5=O)C[C@]4(C)[C@@H]1[C@]32C	ZINC000197396000	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	ZINC000197452102	HD	Annotated	Reactive	biogenic
CC(=O)O[C@H]1[C@]23C[C@@H](CC[C@H]2[C@]24CO[C@H](CC2=O)C(C)(C)[C@H]4[C@H](O)C3=O)[C@]12CO2	ZINC000197878322	HD	Annotated	Anodyne	
COC(=O)C1=CN[C@@H](OC)[C@@H]2[C@@H]1C[C@@H]1c3[nH]c4ccccc4c3CC[N+]1([O-])[C@H]2CO	ZINC000198512024	HD	Annotated	Bother	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1C[C@@H]2O[C@](C)(O1)[C@@]1(C)O[C@H]1[C@@H]2O	ZINC000198564166	HD	Annotated	Mild	
CC(=O)O[C@@H]1C=C[C@H]2C(=O)OC[C@]23CC=C2C(=O)O[C@@H](c4ccoc4)[C@H](O)[C@]2(C)[C@@H]13	ZINC000198710013	HD	Annotated	Anodyne	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000198794618	HD	Annotated	Mild	 
CN1CCN(c2ccc(-c3ncc4c(n3)N(CCN3CCOCC3)CC4)cc2)CC1	ZINC000198992392	HD	Annotated	Anodyne	 
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@@H]1[C@](C)(O)C2=O	ZINC000199175004	HD	Annotated	Mild	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@H]3O)[C@@H]1[C@](C)(O)C2=O	ZINC000199175017	HD	Annotated	Mild	
C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCn1ccnc1	ZINC000199214663	HD	Annotated	Anodyne	 
C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCn1ccnc1	ZINC000199214681	HD	Annotated	Anodyne	 
CC[C@@H](c1nnnn1-c1c(C)cccc1C)N1CCN(CCN2CCOCC2)CC1	ZINC000199217361	HD	Annotated	Anodyne	 
CC[C@H](c1nnnn1-c1c(C)cccc1C)N1CCN(CCN2CCOCC2)CC1	ZINC000199217383	HD	Annotated	Anodyne	 
O=C1c2ccccc2[C@@H](c2nnnn2Cc2ccccc2)N1CCCN1CCOCC1	ZINC000199225168	HD	Annotated	Anodyne	 
O=C1c2ccccc2[C@H](c2nnnn2Cc2ccccc2)N1CCCN1CCOCC1	ZINC000199225182	HD	Annotated	Anodyne	 
C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccs1	ZINC000199234134	HD	Annotated	Anodyne	 
C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccs1	ZINC000199234153	HD	Annotated	Anodyne	 
CCCCc1cc2c(c(O)c1OC)C(=O)c1[nH]c(C(=O)OC)c(O)c(=O)c1C2=O	ZINC000199282236	HD	Annotated	Clean	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000199650107	HD	Annotated	Mild	
COC(=O)c1cc2c(c3c4cc(OC)ccc4n(S(C)(=O)=O)c13)C(=O)N(C)C2	ZINC000199731941	HD	Annotated	Anodyne	 
C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)OC(C)(C)C	ZINC000002001610	HD	Annotated	Bother	
CN(C)CCCN1C(=O)C(=O)[C@@H](C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	ZINC000002253857	HD	Annotated	Anodyne	
CN(C)CCCN1C(=O)C(=O)[C@H](C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	ZINC000002253858	HD	Annotated	Anodyne	
Cc1nc2c(C)cccn2c1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000002416968	HD	Annotated	Anodyne	
CCN(CCN(C)C)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2	ZINC000002456170	HD	Annotated	Anodyne	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@H]3CCCO3)c21	ZINC000002456172	HD	Annotated	Anodyne	 
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@@H]3CCCO3)c21	ZINC000002456174	HD	Annotated	Anodyne	 
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(C)C)c21	ZINC000002456193	HD	Annotated	Anodyne	 
CN(C)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000002459266	HD	Annotated	Anodyne	 
COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(F)cc2)c1=O	ZINC000002461970	HD	Annotated	Anodyne	
O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCC2(CC1)OCCO2	ZINC000002467823	HD	Annotated	Anodyne	 
Cc1c(C(=O)N2CCC(C)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12	ZINC000002477380	HD	Annotated	Anodyne	 
CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)NC[C@H](O)CO	ZINC000002483831	HD	Annotated	Bother	
CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)NC[C@@H](O)CO	ZINC000002483833	HD	Annotated	Bother	
COc1cc(-c2onc(C(C)(C)C)c2C(=O)NC[C@H](O)CO)c([N+](=O)[O-])cc1OC	ZINC000002483839	HD	Annotated	Bother	
COc1cc(-c2onc(C(C)(C)C)c2C(=O)NC[C@@H](O)CO)c([N+](=O)[O-])cc1OC	ZINC000002483841	HD	Annotated	Bother	
COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	ZINC000002492705	HD	Annotated	Anodyne	
COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	ZINC000002492707	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	ZINC000002492807	HD	Annotated	Anodyne	 
Cc1sc2ncn(CC(=O)NCCCC(=O)NCc3ccccn3)c(=O)c2c1C	ZINC000002493840	HD	Annotated	Anodyne	 
Cn1c2c(c(=O)n(C)c1=O)[C@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2	ZINC000020069814	HD	Annotated	Anodyne	 
Cn1c2c(c(=O)n(C)c1=O)[C@@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2	ZINC000020069816	HD	Annotated	Anodyne	 
COC(=O)C1=C(C)OC(=O)[C@@]1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	ZINC000020069890	HD	Annotated	Anodyne	 
COC(=O)C1=C(C)OC(=O)[C@]1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	ZINC000020069892	HD	Annotated	Anodyne	 
O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C2CCCCC2)CC1	ZINC000020130776	HD	Annotated	Anodyne	 
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3c2cnn3C)cc1	ZINC000020132345	HD	Annotated	Anodyne	 
COc1ccc(CNS(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)c(OC)c1	ZINC000020136861	HD	Annotated	Anodyne	 
CCN1CCN(CCCNC(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1	ZINC000020136885	HD	Annotated	Anodyne	 
Cc1nn2cc(CCNC(=O)Cn3ncc(N4CCCCC4)cc3=O)nc2s1	ZINC000020166088	HD	Annotated	Anodyne	 
CN(CC(=O)N1CCN(C2CCCC2)CC1)S(=O)(=O)c1cccc2nsnc12	ZINC000020235810	HD	Annotated	Anodyne	 
CCN1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1	ZINC000020240347	HD	Annotated	Anodyne	 
CCCN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1	ZINC000020382687	HD	Annotated	Anodyne	
CC[C@@H](C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O	ZINC000020383964	HD	Annotated	Anodyne	 
CC[C@H](C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O	ZINC000020383968	HD	Annotated	Anodyne	 
CC[C@@H](C(=O)NCCCN1CCN(C)CC1)n1nc(C)n2c(cc3occc32)c1=O	ZINC000020416824	HD	Annotated	Anodyne	 
CC[C@H](C(=O)NCCCN1CCN(C)CC1)n1nc(C)n2c(cc3occc32)c1=O	ZINC000020416826	HD	Annotated	Anodyne	 
CC1CCN(c2c(NCC3CCC(C(=O)N4CCOCC4)CC3)c(=O)c2=O)CC1	ZINC000020418612	HD	Annotated	Anodyne	 
Cc1cnc(C)c(N2CCN(Cc3cnc(S(C)(=O)=O)n3CC(C)C)CC2)n1	ZINC000020455406	HD	Annotated	Anodyne	 
CC1(c2cc(NC(=O)[C@@H]3CCCCN3C(=O)N3CCS(=O)(=O)CC3)on2)CC1	ZINC000200022118	HD	Annotated	Anodyne	 
O=C(Nc1cc(C2CCCC2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1	ZINC000200022804	HD	Annotated	Anodyne	 
COC(=O)C1=C(CCO)C2=C3C1=C(O)[C@]1(O)C[C@H]4N(C[C@@H](CCC2=O)[C@@]34C)C[C@H]1C	ZINC000200110081	HD	Annotated	Mild	
C=C1CC[C@H]([C@](C)(CC[C@@H](O)C(=C)C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O	ZINC000200177742	HD	Annotated	Mild	
C=C1CC[C@H]([C@](C)(C/C=C/C(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O	ZINC000200177788	HD	Annotated	Mild	
C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1C=C[C@@](C)(OO)CC1	ZINC000200177929	HD	Annotated	Reactive	
C/C(=C/CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1C=C[C@@](C)(OO)CC1)CO	ZINC000200178006	HD	Annotated	Reactive	
O=C(CC[C@@]1(CCO)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1	ZINC000200496653	HD	Annotated	Reactive	 
O=C(CC[C@]1(CCO)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1	ZINC000200496685	HD	Annotated	Reactive	 
CCCCOC(=O)[C@@]1(O)C[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O1)[C@H]2O	ZINC000200663169	HD	Annotated	Anodyne	
CN1C(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])c2cc(S(=O)(=O)N(C)C)ccc21	ZINC000200775381	HD	Annotated	Mild	 
CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1Cl)C(=O)N=2	ZINC000200777832	HD	Annotated	Anodyne	 
CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1Cl)C(=O)N=2	ZINC000200777860	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@]13CC(=O)N4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	ZINC000200867307	HD	Annotated	Anodyne	
CC1=C(C)[C@H]2[C@H](CC(C)C)NC(=O)[C@]23C(=O)C[C@@H]2[C@@H]4O[C@@](C)(CC[C@H]4O)[C@@H]2[C@H]3[C@@H]1O	ZINC000200906584	HD	Annotated	Anodyne	
CSCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1	ZINC000201439028	HD	Annotated	Anodyne	 
CCOC(=O)Cc1nc(N2CCN(C=O)CC2)c2c(C)c(C(=O)OCC)sc2n1	ZINC000201463940	HD	Annotated	Anodyne	 
CC(=O)N1CCCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1	ZINC000201488843	HD	Annotated	Anodyne	 
CS(=O)(=O)NCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1	ZINC000202403553	HD	Annotated	Mild	 
CC[C@@H]1O[C@H](C)CN2c3c(cc4c(C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12	ZINC000202887451	HD	Annotated	Anodyne	 
COCCCN1C(=O)[C@H](CC(=O)N2CCOCC2)[C@]2(C(=O)OC)CCCCC=C12	ZINC000203464215	HD	Annotated	Anodyne	 
CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)N1CCOCC1	ZINC000203466656	HD	Annotated	Anodyne	 
C#CCNC(=O)C[C@@H]1C[C@@](CCC(=O)OCC)(C(=O)OCC)C2=CCCCN2C1=O	ZINC000203469087	HD	Annotated	Mild	 
COC(=O)[C@]1(CNS(=O)(=O)c2ccc(F)cc2)CC(=O)N(C)[C@@H]1c1ccccc1	ZINC000203469979	HD	Annotated	Anodyne	 
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2	ZINC000203473636	HD	Annotated	Anodyne	 
CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1	ZINC000203474461	HD	Annotated	Anodyne	 
CN1CCCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1	ZINC000203474538	HD	Annotated	Anodyne	 
CN1CCCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1	ZINC000203474543	HD	Annotated	Anodyne	 
O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2ncccn2)CC1	ZINC000203474888	HD	Annotated	Anodyne	 
O=C(CCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ncccn2)CC1	ZINC000203474894	HD	Annotated	Anodyne	 
CC(C)(O)[C@H](CO)NCc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000204412280	HD	Annotated	Anodyne	 
COC[C@@H](CO)NCc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000204414232	HD	Annotated	Anodyne	 
COC[C@H](CO)NCc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	ZINC000204414251	HD	Annotated	Anodyne	 
CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C3CCCCC3)C2)CC1	ZINC000020511465	HD	Annotated	Anodyne	 
CCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)N(C)C3CCCCC3)C2)CC1	ZINC000020511467	HD	Annotated	Anodyne	 
CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(C(=O)c2ccco2)CC1	ZINC000020531724	HD	Annotated	Anodyne	 
COc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCN(C(C)=O)CC3)cc1OC	ZINC000020531789	HD	Annotated	Anodyne	 
Cc1cccnc1CN1CCN(C(=O)Cn2nnnc2CN2CCCCCC2)CC1	ZINC000020540636	HD	Annotated	Anodyne	 
CCOC(=O)c1c(S(=O)(=O)N[C@@H](CC)CN2CCOCC2)c(C)n(C)c1C	ZINC000020582533	HD	Annotated	Anodyne	 
CCOC(=O)c1c(S(=O)(=O)N[C@H](CC)CN2CCOCC2)c(C)n(C)c1C	ZINC000020582537	HD	Annotated	Anodyne	 
CCOC(=O)c1c(S(=O)(=O)NCC[C@@H](C)N2CCOCC2)c(C)n(C)c1C	ZINC000020582540	HD	Annotated	Anodyne	 
CCOC(=O)c1c(S(=O)(=O)NCC[C@H](C)N2CCOCC2)c(C)n(C)c1C	ZINC000020582544	HD	Annotated	Anodyne	 
CN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1	ZINC000020583731	HD	Annotated	Anodyne	 
CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1	ZINC000020583735	HD	Annotated	Anodyne	 
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCCC3)C2)C1	ZINC000020688588	HD	Annotated	Anodyne	 
C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCCC3)C2)C1	ZINC000020688594	HD	Annotated	Anodyne	 
CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN3CCOCC3)c2c1C	ZINC000020753848	HD	Annotated	Anodyne	
O=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCN1CCCC1	ZINC000020847775	HD	Annotated	Anodyne	 
CC[C@@H](c1ccccc1)c1n[nH]c2c1CN(S(=O)(=O)N1CCN(C)CC1)CC2	ZINC000020858007	HD	Annotated	Anodyne	 
CC[C@H](c1ccccc1)c1n[nH]c2c1CN(S(=O)(=O)N1CCN(C)CC1)CC2	ZINC000020858012	HD	Annotated	Anodyne	 
Cc1cccc2[nH]c(CN(C)[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3O)nc12	ZINC000020908674	HD	Annotated	Anodyne	 
CO[C@@H]1C2=C(C(=O)C3=C(C2=O)S(=O)(=O)CCN3)C(C)(C)[C@@H]2CC[C@@](C)(OC)[C@@H]12	ZINC000205008300	HD	Annotated	Mild	
CC(=O)O[C@@H]1C2=C([C@H]3OC(=O)/C(=C/O[C@H]4C=C(C)C(=O)O4)[C@@H]13)C(C)(C)C(=O)CC2	ZINC000205039885	HD	Annotated	Anodyne	
Cn1c(=O)n(CCOC(=O)CNC(=O)/C=C/c2ccccc2)c(=O)c2ccccc21	ZINC000205087070	HD	Annotated	Anodyne	 
COC1=C/C(=c2/cnc3n2NC(c2cc(OC)c(OC)c(OC)c2)=CC=3)C=CC1=O	ZINC000205206458	HD	Annotated	Mild	 
COC1=C/C(=c2/cnc3n2NC(c2cccc(OC(F)(F)F)c2)=CC=3)C=CC1=O	ZINC000205206532	HD	Annotated	Mild	 
CCOC(=O)CCNC(=O)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1	ZINC000205212435	HD	Annotated	Anodyne	 
CCOC(=O)CCNC(=O)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)N=C2O1	ZINC000205214081	HD	Annotated	Anodyne	 
C[C@H](C(=O)NCCCn1ccnc1)N1Cc2ccc(Nc3ncccn3)nc2C1=O	ZINC000205216272	HD	Annotated	Anodyne	 
CN1CCN(C(=O)C2=CN3CCN(Cc4cccc(Cl)c4)C(=O)N=C3O2)CC1	ZINC000205219575	HD	Annotated	Anodyne	 
COc1ccc(NC(=O)C2=CN3CCN(Cc4c(C)noc4C)C(=O)N=C3O2)cn1	ZINC000205219701	HD	Annotated	Anodyne	 
CCOC(=O)CCNC(=O)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12	ZINC000205226872	HD	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)NCC4CC4)=COC3=NC2=O)cc1	ZINC000205232946	HD	Annotated	Anodyne	 
CCOC(=O)CCNC(=O)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12	ZINC000205234840	HD	Annotated	Anodyne	 
COCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(CCl)[C@@H](OC(C)=O)C[C@]12O	ZINC000205240394	HD	Annotated	Reactive	
CCOCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(CCl)[C@@H](OC(C)=O)C[C@]12O	ZINC000205240419	HD	Annotated	Reactive	
COc1cc2c(cc1OC)[C@@H]1[C@H](OC(C)=O)[C@@H](OC)[C@H](OC)C3=CCN(C2=O)[C@H]31	ZINC000205374868	HD	Annotated	Anodyne	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(N3CCCC3=O)cc21	ZINC000205480832	HD	Annotated	Anodyne	 
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1	ZINC000205502525	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000205575135	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000205575152	HD	Annotated	Mild	
Cc1c([C@@H](O)CN2CC[C@@H](NC[C@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	ZINC000205636718	HD	Annotated	Mild	 
Cc1c([C@@H](O)CN2CC[C@@H](NC[C@@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	ZINC000205636739	HD	Annotated	Mild	 
Cc1c([C@@H](O)CN[C@@H]2CCN(C[C@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	ZINC000205636807	HD	Annotated	Mild	 
Cc1c([C@@H](O)CN[C@@H]2CCN(C[C@@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	ZINC000205636829	HD	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@H](N1CCOCC1)CO2	ZINC000205787386	HD	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@@H](N1CCOCC1)CO2	ZINC000205787401	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncc(F)cn1	ZINC000205808467	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncc(F)cn1	ZINC000205808486	HD	Annotated	Mild	 
Cc1noc(C)c1CN1CCN2C=C(C(=O)NCCC(F)(F)F)OC2=NC1=O	ZINC000206023262	HD	Annotated	Anodyne	 
CCOC(=O)CCNC(=O)C1=CN2CCN(Cc3ccccc3C)C(=O)N=C2O1	ZINC000206055178	HD	Annotated	Anodyne	 
C[C@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccc(N3CCOCC3)nc2C1=O	ZINC000206055218	HD	Annotated	Anodyne	 
CC(C)NC(=O)C1=COC2=NC(=O)N(Cc3ccc(S(C)(=O)=O)cc3)CCN12	ZINC000206059317	HD	Annotated	Anodyne	 
COC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1cc(F)ccc1F	ZINC000206064698	HD	Annotated	Anodyne	 
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206065079	HD	Annotated	Anodyne	 
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000206065669	HD	Annotated	Anodyne	 
O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206065710	HD	Annotated	Anodyne	 
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206065770	HD	Annotated	Anodyne	 
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000206065794	HD	Annotated	Anodyne	 
COC(=O)CCCCC(=O)N1CCC(C(=O)NC[C@@H]2COc3ccccc3O2)CC1	ZINC000206492921	HD	Annotated	Anodyne	 
COC(=O)CCCCC(=O)N1CCC(C(=O)NC[C@H]2COc3ccccc3O2)CC1	ZINC000206492964	HD	Annotated	Anodyne	 
O=C1N[C@H](CN(Cc2ccccc2)C(=O)CN2CCCNC2=O)N[C@@H]2CCCC[C@H]12	ZINC000207056311	HD	Annotated	Anodyne	 
O=C1N[C@H](CN(Cc2ccccc2)C(=O)CN2CCCNC2=O)N[C@H]2CCCC[C@H]12	ZINC000207056382	HD	Annotated	Anodyne	 
N[C@@H]1[C@H](N(Cc2ccco2)C(=O)c2cnccn2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000207303695	HD	Annotated	Anodyne	 
N[C@H]1[C@H](N(Cc2ccco2)C(=O)c2cnccn2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000207303743	HD	Annotated	Anodyne	 
N[C@@H]1[C@@H](N(Cc2ccco2)C(=O)c2cnccn2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000207303790	HD	Annotated	Anodyne	 
N[C@H]1[C@@H](N(Cc2ccco2)C(=O)c2cnccn2)C(=O)NC(=O)N1Cc1ccccc1	ZINC000207303831	HD	Annotated	Anodyne	 
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1cccnc1-n1cccn1	ZINC000207500196	HD	Annotated	Anodyne	 
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cccnc1-n1cccn1	ZINC000207500278	HD	Annotated	Anodyne	 
CC(C)(C)[Si](O[C@@H](C1OCCO1)[C@@H](O)CO)(c1ccccc1)c1ccccc1	ZINC000208152127	HD	Annotated	Reactive	 
CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H]1CC[C@H](c2ccccn2)NC1=O	ZINC000209078293	HD	Annotated	Anodyne	 
CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CC[C@H](c2ccccn2)NC1=O	ZINC000209078328	HD	Annotated	Anodyne	 
CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H]1CC[C@@H](c2ccccn2)NC1=O	ZINC000209078359	HD	Annotated	Anodyne	 
CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CC[C@@H](c2ccccn2)NC1=O	ZINC000209078390	HD	Annotated	Anodyne	 
CC1=C(CC/C(C)=C/COC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(C)(C)[C@@H](C)CC1	ZINC000209325595	HD	Annotated	Anodyne	
CS(=O)(=O)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1	ZINC000209691814	HD	Annotated	Anodyne	 
Cc1cc(=O)n(CC(=O)NCCN2CCOCC2)c2c1c(C)nn2-c1ccccc1	ZINC000021089657	HD	Annotated	Anodyne	 
C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CN[C@@H]2[C@@H](C1)C(=O)NC(=O)N2C	ZINC000210490000	HD	Annotated	Anodyne	 
CN(C)C(=O)C[C@@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21	ZINC000215742619	HD	Annotated	Mild	 
CN(C)C(=O)C[C@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21	ZINC000215742661	HD	Annotated	Mild	 
CN1CCC[C@](O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O	ZINC000215746327	HD	Annotated	Mild	 
CN1CCC[C@@](O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O	ZINC000215746373	HD	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)cn1C	ZINC000215748678	HD	Annotated	Mild	 
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)cn1C	ZINC000215748729	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(F)ccn1	ZINC000215749465	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(F)ccn1	ZINC000215749514	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F	ZINC000215749592	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F	ZINC000215749636	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C#N)on1	ZINC000215749832	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C#N)on1	ZINC000215749887	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C=O)on1	ZINC000215749955	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C=O)on1	ZINC000215750004	HD	Annotated	Mild	 
C#Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1	ZINC000215750198	HD	Annotated	Mild	 
C#Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1	ZINC000215750251	HD	Annotated	Mild	 
Cn1cnc([C@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)c1	ZINC000215751847	HD	Annotated	Mild	 
Cn1cnc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)c1	ZINC000215751894	HD	Annotated	Mild	 
COCCN(C)Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	ZINC000215752884	HD	Annotated	Mild	 
Cc1nccn1Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	ZINC000215753460	HD	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCCC3=O)n1CCO2	ZINC000215753794	HD	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C2CC2)C1=O	ZINC000215762893	HD	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(-c3n[nH]c(C4CC4)n3)n1CCO2	ZINC000215767632	HD	Annotated	Mild	 
Cn1nccc1Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2	ZINC000215769400	HD	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#CC3(O)CCCCC3)cc1-2	ZINC000215776228	HD	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@H](F)c2sc(C(N)=O)nc2-3)C1=O	ZINC000215776635	HD	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@@H](F)c2sc(C(N)=O)nc2-3)C1=O	ZINC000215776686	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1C(F)(F)CO2)c1cccnn1	ZINC000215777203	HD	Annotated	Mild	 
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	ZINC000217110253	HD	Annotated	Mild	 
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	ZINC000217110272	HD	Annotated	Mild	 
CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	ZINC000217110353	HD	Annotated	Mild	 
CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	ZINC000217110378	HD	Annotated	Mild	 
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	ZINC000217114778	HD	Annotated	Mild	 
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	ZINC000217114799	HD	Annotated	Mild	 
CCNc1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1ncnc(N)n1	ZINC000218860109	HD	Annotated	Mild	 
CCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C	ZINC000219007445	HD	Annotated	Anodyne	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@@](C)(c2ccccn2)c2ccc(C#N)cc21	ZINC000219008958	HD	Annotated	Mild	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2ccccn2)c2ccc(C#N)cc21	ZINC000219009043	HD	Annotated	Mild	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3cnn(C)c3)cc21	ZINC000219018027	HD	Annotated	Anodyne	 
CCOCc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	ZINC000219297029	HD	Annotated	Mild	 
N#C[C@H](Cc1ccc(N2CCN3CCC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219298545	HD	Annotated	Mild	 
CN1CC[C@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@@H]21	ZINC000219313790	HD	Annotated	Mild	 
CN1CC[C@@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@@H]21	ZINC000219313823	HD	Annotated	Mild	 
CN1C[C@@H]2CC[C@H](C1)N2c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1	ZINC000219318380	HD	Annotated	Mild	 
N#C[C@H](Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219319706	HD	Annotated	Mild	 
COCCN1CC[C@H](c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1	ZINC000219322845	HD	Annotated	Mild	 
COCCN1CC[C@@H](c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1	ZINC000219322872	HD	Annotated	Mild	 
N#C[C@H](Cc1ccc(N2CC[C@@H]3COC[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219322915	HD	Annotated	Mild	 
N#C[C@H](Cc1ccc(N2CC[C@H]3COC[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000219322941	HD	Annotated	Mild	 
CN(C)C(=O)c1cnn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c1	ZINC000219324397	HD	Annotated	Mild	 
C[C@H](O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	ZINC000219324845	HD	Annotated	Mild	 
C[C@@H](O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	ZINC000219324873	HD	Annotated	Mild	 
CN1[C@H]2CC[C@H]1CN(c1ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c1)C2	ZINC000219325586	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(CC#N)on1	ZINC000219415241	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(CC#N)on1	ZINC000219415314	HD	Annotated	Mild	 
CN(C)C(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2	ZINC000219425194	HD	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CC[C@@H](C#N)C3)n1CCO2	ZINC000219430927	HD	Annotated	Mild	 
Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@]3(O)CCN(C)C3=O)cc1-2	ZINC000219448173	HD	Annotated	Mild	 
CC(C)NC(=O)[C@@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	ZINC000219448291	HD	Annotated	Mild	 
Cc1nc([C@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)CF)no1	ZINC000219453650	HD	Annotated	Mild	 
Cc1nc([C@@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)CF)no1	ZINC000219453716	HD	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	ZINC000219454514	HD	Annotated	Mild	 
CC(C)NC(=O)[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	ZINC000219454869	HD	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C(F)(F)CO3)C1=O	ZINC000219464079	HD	Annotated	Mild	 
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CC[C@H](C#N)C3)n1CCO2	ZINC000219464340	HD	Annotated	Mild	 
C[C@@H]1COc2ccc(C#C[C@]3(O)CCCN(C)C3=O)cc2-c2nc(C(N)=O)sc21	ZINC000219468818	HD	Annotated	Mild	 
CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)c2c-3nc(C(N)=O)n2C)C1=O	ZINC000219470308	HD	Annotated	Mild	 
C[C@H]1COc2ccc(C#C[C@]3(O)CCCN(C)C3=O)cc2-c2nc(C(N)=O)sc21	ZINC000219472353	HD	Annotated	Mild	 
NC(=O)c1nc2n(c1C1CC1)C1CC(C1)c1cc(F)c(C#C[C@]3(O)CCNC3=O)cc1-2	ZINC000219472458	HD	Annotated	Mild	 
Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCN(C)C3=O)cc1-2	ZINC000219474552	HD	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)c2c-3nc(C(N)=O)n2C)C1=O	ZINC000219475266	HD	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	ZINC000219476403	HD	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	ZINC000219479527	HD	Annotated	Mild	 
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1(O)COC1	ZINC000219485724	HD	Annotated	Mild	 
CN(C)C(=O)[C@@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	ZINC000219489561	HD	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@](C)(O)CO3)no1	ZINC000219489878	HD	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@](C)(O)CO3)no1	ZINC000219489963	HD	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CF)O3)no1	ZINC000219494671	HD	Annotated	Mild	 
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccc(F)cn1	ZINC000219496268	HD	Annotated	Mild	 
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccc(F)cn1	ZINC000219496338	HD	Annotated	Mild	 
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCc2cc(C(N)=O)sc2-3)C1=O	ZINC000219497741	HD	Annotated	Mild	 
CN(C)C(=O)[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	ZINC000219501968	HD	Annotated	Mild	 
NC(=O)c1nc2n(c1C1CC1)C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCNC3=O)cc1-2	ZINC000219502926	HD	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@](C)(O)CO3)no1	ZINC000219506434	HD	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@](C)(O)CO3)no1	ZINC000219506510	HD	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CF)O3)no1	ZINC000219516362	HD	Annotated	Mild	 
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	ZINC000219518887	HD	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)no1	ZINC000219535562	HD	Annotated	Mild	 
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)no1	ZINC000219536516	HD	Annotated	Mild	 
CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCC3)cc1-2	ZINC000219549999	HD	Annotated	Mild	 
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2Cl)OCCn2cc(C(N)=O)nc2-3)no1	ZINC000219604819	HD	Annotated	Mild	 
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2Cl)OCCn2cc(C(N)=O)nc2-3)no1	ZINC000219604887	HD	Annotated	Mild	 
NC(=O)c1cn2c(n1)-c1cc(C#C[C@]3(O)CCc4cccnc43)c(F)cc1OCC2	ZINC000219606872	HD	Annotated	Mild	 
NC(=O)c1cn2c(n1)-c1cc(C#C[C@@]3(O)CCc4cccnc43)c(F)cc1OCC2	ZINC000219606953	HD	Annotated	Mild	 
CC(C)S(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1	ZINC000219833947	HD	Annotated	Anodyne	 
CCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000022448624	HD	Annotated	Anodyne	 
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCO)ccc1-2	ZINC000220165832	HD	Annotated	Mild	 
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCO)ccc1-2	ZINC000220165906	HD	Annotated	Mild	 
Cc1nn(-c2nc(Nc3ccc4c(cnn4C)c3)ncc2F)cc1CN1CC(O)C1	ZINC000220173064	HD	Annotated	Anodyne	 
COCCOc1cc2c(C)c(CCC(=O)NCCN(C)C)c(=O)oc2c(C=O)c1O	ZINC000220395426	HD	Annotated	Anodyne	 
COCCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)N3CCOCC3)c(C)c12	ZINC000220403867	HD	Annotated	Anodyne	 
COCc1c(CCC(=O)N2CCOCC2)c(=O)oc2c(C=O)c(O)c(OC)cc12	ZINC000220420692	HD	Annotated	Anodyne	 
COCCNC(=O)CCc1c(C)c2c(OCCOC)cc(O)c(C=O)c2oc1=O	ZINC000220422794	HD	Annotated	Anodyne	 
COCCNC(=O)CCc1c(C)c2cc(OCCOC)c(O)c(C=O)c2oc1=O	ZINC000220423350	HD	Annotated	Anodyne	 
C=CC(=O)N1C[C@H](O)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1	ZINC000220428756	HD	Annotated	Anodyne	 
COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)co4)CC3)c2c1	ZINC000220767191	HD	Annotated	Anodyne	 
Cc1nc(N2CCc3c(ccc(O)c3C=O)C2)sc1C(=O)N1CCN(C)CC1	ZINC000221061965	HD	Annotated	Anodyne	 
CS(=O)(=O)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1	ZINC000221141045	HD	Annotated	Mild	 
CS(=O)(=O)N[C@@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1	ZINC000221141157	HD	Annotated	Mild	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CCC4)CC3)n2)cn1	ZINC000221157935	HD	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CC(F)(F)C[C@H]4C3)n2)cn1	ZINC000221174932	HD	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCC4(F)F)C3)n2)cn1	ZINC000221175180	HD	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CCC(F)(F)[C@H]4C3)n2)cn1	ZINC000221175259	HD	Annotated	Anodyne	 
CC(C)(O)CN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1	ZINC000221190013	HD	Annotated	Anodyne	 
COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1	ZINC000221190091	HD	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(CC4CC4)CC3)n2)cn1	ZINC000221230837	HD	Annotated	Anodyne	 
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)C4CC4)cc32)CCN1	ZINC000221249398	HD	Annotated	Anodyne	 
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cl)cc21	ZINC000221250082	HD	Annotated	Anodyne	 
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cc1OC(F)F	ZINC000221359478	HD	Annotated	Anodyne	 
O=C(CCCN1C(=O)c2ccccc2C1=O)c1ccn(-c2ccc3c(c2)B(O)OC3)c1	ZINC000221695547	HD	Annotated	Unstable	 
N#C[C@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@H](O)CS3(=O)=O)n1	ZINC000221817896	HD	Annotated	Mild	 
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@H](O)CS3(=O)=O)n1	ZINC000221817950	HD	Annotated	Mild	 
CS(=O)(=O)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1	ZINC000221845681	HD	Annotated	Mild	 
CS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1	ZINC000221849100	HD	Annotated	Mild	 
COc1cc(C(N)N)ccc1OCCOCCOc1ccc(C(N)N)cc1OC	ZINC000222319521	HD	Annotated	Anodyne	 
CC(C)n1c(CO)nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21	ZINC000222768914	HD	Annotated	Anodyne	 
CN(C)C/C=C/C(=O)N1CC[C@H](n2nc(C#Cc3cccnc3)c3c(N)ncnc32)C1	ZINC000222800277	HD	Annotated	Mild	 
C=CC(=O)N1CC(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	ZINC000222804062	HD	Annotated	Mild	 
N#C[C@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@@H](O)CS3(=O)=O)n1	ZINC000222972483	HD	Annotated	Mild	 
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@@H](O)CS3(=O)=O)n1	ZINC000222972542	HD	Annotated	Mild	 
CS(=O)(=O)N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1	ZINC000222983088	HD	Annotated	Mild	 
Nc1nc(OCc2cccc(CNC(=O)N(CCCl)N=O)c2)c2[nH]cnc2n1	ZINC000223192092	HD	Annotated	Reactive	 
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@@H]12	ZINC000223577814	HD	Annotated	Mild	
CN(C)CC(=O)N1CCc2c(sc3nc(-c4ccncc4)nc(NCCN)c23)C1	ZINC000223681822	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CCNCC3)c2F)cn1	ZINC000224554015	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CN3CCNCC3)c2F)cn1	ZINC000224554065	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CC[C@H](O)C3)c2F)cn1	ZINC000224557249	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CN3CC[C@H](O)C3)c2F)cn1	ZINC000224557290	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CCNC3=O)c2F)cn1	ZINC000224564630	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CN3CCNC3=O)c2F)cn1	ZINC000224564676	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3CS(=O)(=O)NCCO)cc2F)cn1	ZINC000224724254	HD	Annotated	Anodyne	 
C[C@@H](O)CNS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1	ZINC000224736227	HD	Annotated	Anodyne	 
N#Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)NCCO)cc2F)cnc1N	ZINC000224752380	HD	Annotated	Mild	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC[C@H](O)CO)cc2F)cn1	ZINC000224758239	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC[C@@H](O)CO)cc2F)cn1	ZINC000224758419	HD	Annotated	Anodyne	 
Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(O)C3)cc2F)cn1	ZINC000224769718	HD	Annotated	Anodyne	 
CS(=O)(=O)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	ZINC000224785928	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(O)C3)cc2F)cn1	ZINC000224821639	HD	Annotated	Anodyne	 
N#Cc1nc(N)cnc1-c1ccc(-c2ccccc2S(=O)(=O)NCCO)cc1F	ZINC000224833353	HD	Annotated	Mild	 
CCNc1nc(OC)c(C(=O)N[C@@H]2CN(C)CCN(CC)C2)cc1Br	ZINC000022928184	HD	Annotated	Anodyne	
CCNc1nc(OC)c(C(=O)N[C@H]2CN(C)CCN(CC)C2)cc1Br	ZINC000022928189	HD	Annotated	Anodyne	
CCOc1nc(NC)c(Br)cc1C(=O)N[C@@H]1CN(C)CCN(CC)C1	ZINC000022928192	HD	Annotated	Anodyne	
CCOc1nc(NC)c(Br)cc1C(=O)N[C@H]1CN(C)CCN(CC)C1	ZINC000022928196	HD	Annotated	Anodyne	
Nc1nc(N)c2nc(CN3CCN(Cc4ccc5ccccc5c4)CC3)nnc2n1	ZINC000022930683	HD	Annotated	Anodyne	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1	ZINC000225121487	HD	Annotated	Mild	 
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1	ZINC000225121532	HD	Annotated	Mild	 
CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(ccn3C)c2)cc1	ZINC000225161012	HD	Annotated	Bother	 
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)/C=C\C(=O)[C@@](C)(O)[C@@H]1OC(C)=O	ZINC000225784399	HD	Annotated	Mild	
CN1CCC(Oc2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1	ZINC000226088295	HD	Annotated	Mild	 
CCN(CC)CCCNC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3	ZINC000227270589	HD	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3	ZINC000227270595	HD	Annotated	Anodyne	 
CC(C)S(=O)(=O)c1ncc(CN2CCCN(C=O)CC2)n1Cc1ccccc1F	ZINC000023128475	HD	Annotated	Anodyne	 
Cc1c[nH]c(CN(C)C(=O)CCCn2nnnc2CN2CCc3ccccc3C2)n1	ZINC000023251155	HD	Annotated	Anodyne	 
O=C(CCCn1nnnc1CN1CCOCC1)N[C@@H](c1ccco1)C(F)(F)F	ZINC000023340088	HD	Annotated	Anodyne	 
O=C(CCCn1nnnc1CN1CCOCC1)N[C@H](c1ccco1)C(F)(F)F	ZINC000023340090	HD	Annotated	Anodyne	 
Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2	ZINC000023353440	HD	Annotated	Anodyne	 
Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCC(C)(C)N1CCOCC1)C2	ZINC000023353442	HD	Annotated	Anodyne	 
O=C(NCCc1cnccn1)c1coc(CN2CCN(Cc3ccccc3)CC2)n1	ZINC000023359696	HD	Annotated	Anodyne	 
C[C@H]1CN(C[C@H](O)CN2CCC[C@@H](C)C2)CCN1C[C@@H](O)CN1CCC[C@@H](C)C1	ZINC000023480168	HD	Annotated	Anodyne	
C[C@H]1CCCN(C[C@@H](O)CN2CCN(C[C@@H](O)CN3CCC[C@@H](C)C3)[C@@H](C)C2)C1	ZINC000023480169	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000230074015	HD	Annotated	Mild	in-man
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000230074020	HD	Annotated	Mild	in-man
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000230074025	HD	Annotated	Mild	in-man
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000230074032	HD	Annotated	Mild	in-man
COc1cc(=O)oc(/C=C\C=C/C=C\[C@@]2(C)O[C@@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000230082255	HD	Annotated	Anodyne	in-man
COc1cc(=O)oc(/C=C\C=C/C=C\[C@]2(C)O[C@@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000230082261	HD	Annotated	Anodyne	in-man
COc1cc(=O)oc(/C=C\C=C/C=C\[C@@]2(C)O[C@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000230082265	HD	Annotated	Anodyne	in-man
COc1cc(=O)oc(/C=C\C=C/C=C\[C@]2(C)O[C@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000230082270	HD	Annotated	Anodyne	in-man
CC1=C2[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000230086118	HD	Annotated	Reactive	in-man
CC1=C2[C@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000230086121	HD	Annotated	Reactive	in-man
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000230086125	HD	Annotated	Reactive	in-man
CC1=C2[C@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000230086129	HD	Annotated	Reactive	in-man
CC(=O)O[C@@H]1[C@@H](C)CC[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]12[C@@]1(O)C(C)=C(C(C)C)C[C@@]31O	ZINC000230087838	HD	Annotated	Anodyne	in-man
CC(=O)O[C@@H]1[C@H](C)CC[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]12[C@@]1(O)C(C)=C(C(C)C)C[C@@]31O	ZINC000230087847	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	ZINC000230093586	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@H]3O	ZINC000230093589	HD	Annotated	Anodyne	in-man
COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O	ZINC000230093596	HD	Annotated	Anodyne	in-man
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@@H](OC)[C@@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000230095357	HD	Annotated	Mild	in-man
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000230095614	HD	Annotated	Mild	in-man
C=C1C(=O)O[C@H]2/C=C(\CO)[C@@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000230095623	HD	Annotated	Mild	in-man
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@H]1CC[C@H](OC(C)=O)[C@@H]3OC(C)=O	ZINC000238730842	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238731065	HD	Annotated	Mild	
CCC[C@H](C)/C=C/C(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@](C)(O)CC	ZINC000238731318	HD	Annotated	Mild	
COc1ccc2c(c1)[C@@]13CCN(C)C[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O	ZINC000238731740	HD	Annotated	Anodyne	
CC[C@@H](C)C(=O)O[C@@H]1C[C@]2(C)O[C@@](O)(C[C@@H]2O)/C(C)=C\[C@H]2OC(=O)[C@]3(CCN=N3)[C@@H]21	ZINC000238731769	HD	Annotated	Anodyne	
COC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)[C@@H]1C(O)=CC=C[C@H]1C3=O	ZINC000238731881	HD	Annotated	Clean	
CC(=O)O[C@H]1C(=O)C[C@H]2[C@]3(CC[C@](C)(O)[C@]2(C)CC2=C(C)C[C@@H](O)O2)COC(=O)[C@H]13	ZINC000238731914	HD	Annotated	Anodyne	
Cc1c(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	ZINC000238732016	HD	Annotated	Mild	
C/C=C(/C=C(C)/C=C/C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	ZINC000238732165	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238732192	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3[C@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H]2OC(C)=O	ZINC000238732197	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	ZINC000238732624	HD	Annotated	Mild	
C=C1C(=O)[C@@]23[C@H]4[C@H](C[C@@H]1[C@H]2O)OC(C)(C)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC[C@]142	ZINC000238732706	HD	Annotated	Mild	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@@H]1C(=C)[C@@](C)(OC(C)=O)CC[C@]21C	ZINC000238732716	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12	ZINC000238732732	HD	Annotated	Mild	
CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@H](C)[C@H](OC(C)=O)CC[C@]3(C)O[C@H]3[C@@H]2OC1=O	ZINC000238732993	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238733187	HD	Annotated	Mild	
CCCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1O	ZINC000238733225	HD	Annotated	Mild	
COC(=O)[C@@]12O[C@@H]1[C@@H]1C[C@@H]3[C@]2(C(=O)O1)[C@H]1C[C@]2(O[C@@H](c4ccoc4)C[C@@]32C)C(=O)O1	ZINC000238733267	HD	Annotated	Anodyne	
CC1=CC(=O)C[C@@](C)(COC(=O)C[C@](C)(O)CC(=O)O)[C@@]1(O)/C=C/C(C)=C\C(=O)O	ZINC000238733365	HD	Annotated	Mild	
CC/C=C/[C@H]1O[C@@H]1C1=C(C)C(=O)[C@@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000238733437	HD	Annotated	Mild	
C=CC(C)(C)[C@@]12C[C@@]3(O)C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	ZINC000238733468	HD	Annotated	Mild	
COC(=O)c1c(COC(=O)c2c(C)cc(O)c(C=O)c2O)cc(O)c(C=O)c1O	ZINC000238733471	HD	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](OC(C)=O)[C@]21CO1	ZINC000238733567	HD	Annotated	Mild	
C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]13C	ZINC000238733668	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(C)=O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	ZINC000238733799	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)[C@](O)(CO)[C@H](C)S)[C@@H]12	ZINC000238733818	HD	Annotated	Mild	
C/C(=C\[C@H](O)C[C@](C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12)C(=O)O	ZINC000238733829	HD	Annotated	Anodyne	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	ZINC000238734035	HD	Annotated	Mild	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@]12O)C[C@@H](C)[C@@H]3O	ZINC000238734215	HD	Annotated	Anodyne	
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(=O)Nc5c4ccc(OC)c5O)[C@@H]3C[C@H]12	ZINC000238734284	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C(C)=C1CC=C(C)[C@@]12O	ZINC000238734415	HD	Annotated	Mild	
CC(=O)O[C@H]1CC=C(C=O)[C@](C)([C@H](OC(=O)C(C)C)C2=C(C)C(=O)O[C@@H]2O)[C@H]1C	ZINC000238734702	HD	Annotated	Reactive	
N[C@@H](CCCCN1CCCC[C@@H]1c1ccc[n+](CCCC[C@H](N)C(=O)O)c1)C(=O)O	ZINC000238734717	HD	Annotated	Anodyne	
C/C=C(/C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@]1(C=O)[C@@]13CCN(C)[C@@]21N(C)c1ccccc13	ZINC000238734761	HD	Annotated	Mild	
C=C1[C@H](O)[C@H]2[C@@H](CC[C@]3(COC(C)=O)O[C@H]3[C@H](OC(C)=O)[C@@H]1OC(C)=O)C2(C)C	ZINC000238734871	HD	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H](COC)C(=O)O[C@@H]2[C@@H]2[C@H]3CC[C@]2(C)OC(=O)[C@H]3[C@H]1O	ZINC000238734881	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@@]4(CO)C(=O)O[C@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3	ZINC000238734894	HD	Annotated	Mild	
CCC(=O)C(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4	ZINC000238734902	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C=C(\C)COC(C)=O)[C@@H]12	ZINC000238735246	HD	Annotated	Mild	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)[C@]1(C)COC(C)=O	ZINC000238735344	HD	Annotated	Anodyne	
CC(=O)Oc1c(-c2ccc(O)cc2)c(O)c2oc3c(c2c1OC(C)=O)=CC(=O)C(=O)C=3	ZINC000238735429	HD	Annotated	Clean	
CC[C@H]1[C@H]2[C@H](O[C@]13C=C(C)C(=O)O3)C(=O)CCN1[C@H]([C@@H]3C[C@H](C)C(=O)O3)CC[C@H]21	ZINC000238735579	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000238735741	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(O)=C/CO)CC(=C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	ZINC000238736495	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21	ZINC000238736653	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@@](C)(O)[C@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	ZINC000238736876	HD	Annotated	Mild	
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@]1(CO[C@@H](O)C1)O2	ZINC000238736912	HD	Annotated	Anodyne	
O=C(C[C@@H]1CNCC[C@H]1O)Cn1cnc2cc(Cl)c(Br)cc2c1=O	ZINC000238737021	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(CO)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238737270	HD	Annotated	Mild	
CN1C[C@@H]2C[C@H](C1)CN1C(=O)C[C@@H](c3ccc4n(c3=O)C[C@@H]3C[C@H]4CN(C)C3)C=C21	ZINC000238737281	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1C[C@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@@H](OC(C)=O)[C@]3(C)[C@H]1C	ZINC000238737304	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C2=C(C(=O)[C@]3(C)C(=O)C[C@](C)(O)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O	ZINC000238737313	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)C=C[C@](C)(C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12)O3	ZINC000238737459	HD	Annotated	Mild	
CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2C(=O)C[C@H]([C@H]2C[C@@H](C)C(=O)O2)N2CCCC[C@]1(O)C2=O	ZINC000238737479	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12C=COC=C(COC(=O)C(C)C)[C@@H]1CC1=C(CO)C(=O)O[C@H]1C2	ZINC000238737482	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C(C)=C1C=C[C@](C)(O)[C@@H]12	ZINC000238737689	HD	Annotated	Mild	
C=C[C@]1(COC(C)=O)C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	ZINC000238737692	HD	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238737773	HD	Annotated	Anodyne	
C=C1C(=O)[C@@]23C[C@H]1C[C@H]1O[C@@H]4OC[C@]5([C@H](CC[C@@](C)(COC(C)=O)[C@@H]45)OC2=O)[C@H]13	ZINC000238737947	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(CC[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	ZINC000238738103	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238738162	HD	Annotated	Mild	
C[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@@](C)(O)[C@H](O)C3	ZINC000238738307	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@H](C[C@H]2O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]1O	ZINC000238738332	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2C[C@H](CO)[C@]3(O)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000238738354	HD	Annotated	Mild	
CO[C@H]1C2=C(C(=O)C3=C(C[C@@H](O)[C@H](OC)O3)C2=O)[C@@]2(C)CCC(C)=C(C)[C@H]2[C@@H]1O	ZINC000238738400	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C/CC/C(CO)=C/[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]12	ZINC000238738431	HD	Annotated	Mild	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000238738894	HD	Annotated	Mild	
CC(=O)O[C@@H]1C(=O)[C@@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C	ZINC000238738989	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@@](C)([C@H](C)O)[C@H]1OC(C)=O	ZINC000238739047	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@]1(C)C(=O)C[C@@H](O)[C@H]1[C@H](C)[C@H]2OC(C)=O	ZINC000238739057	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	ZINC000238739212	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238739434	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	ZINC000238739477	HD	Annotated	Mild	
C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@H]1c1nc3ccccc3c(=O)n12	ZINC000238739559	HD	Annotated	Anodyne	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@@]1(C[C@@H](OC(C)=O)c1ccoc1)[C@@H](O)OC[C@]342	ZINC000238739711	HD	Annotated	Mild	
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CC(=O)C(C)=C(C)[C@H]12	ZINC000238739965	HD	Annotated	Mild	
COC(=O)C1=CO[C@H](C)[C@@H]([C@@H](O)OC)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1	ZINC000238739986	HD	Annotated	Clean	
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](O)[C@]21CO1	ZINC000238740016	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	ZINC000238740144	HD	Annotated	Mild	
C[C@H](O)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000238740193	HD	Annotated	Anodyne	
CC(=O)OCC1=C2[C@H](OC1=O)[C@@H](OC(C)=O)[C@H](C)CCC[C@@]1(C)O[C@@H]1[C@H]2OC(C)=O	ZINC000238740228	HD	Annotated	Anodyne	
CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)[C@@H]2C(O)=CC=C[C@H]2C3=O)[C@H]1C(=O)OC	ZINC000238740496	HD	Annotated	Clean	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	ZINC000238740792	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\COC(=O)[C@H](C)[C@H](C)O)C[C@H](OC(C)=O)[C@@H]12	ZINC000238740798	HD	Annotated	Mild	
CC[C@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]12C3=O	ZINC000238740883	HD	Annotated	Anodyne	
C/C=C(\CO)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2/C=C\C(C)=C/[C@H]2OC(=O)[C@](O)(CCl)[C@H]21	ZINC000238740902	HD	Annotated	Reactive	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(/C=C3/OC(=O)C(COC)=C31)O2	ZINC000238741017	HD	Annotated	Mild	
C=C(CO)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000238741186	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(COC(C)=O)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	ZINC000238741210	HD	Annotated	Mild	
C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@]2(O)[C@]13CC(=O)O[C@H](C3)[C@](C)(O)[C@@]2(C)CO	ZINC000238741272	HD	Annotated	Anodyne	
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(CO[C@@H](O)C1)O2	ZINC000238741415	HD	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]1OC(C)=O)[C@H](C)[C@H]2O	ZINC000238741510	HD	Annotated	Mild	
C=C[C@]1(C)CC(=O)[C@H]2[C@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@H]3C[C@H](O)[C@]2(O)C1=O	ZINC000238742195	HD	Annotated	Mild	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O[C@H]1O)[C@H]1O[C@H]1[C@@H](O)[C@H]1O[C@H]12	ZINC000238742488	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@H](OC(C)(C)[C@H]2C=C3[C@@H](CO)CCC[C@]3(C)CC2)OC[C@@H](O)[C@@H]1O	ZINC000238742516	HD	Annotated	Anodyne	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	ZINC000238742945	HD	Annotated	Mild	
COc1cccc2c1N1C(=O)C[C@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14	ZINC000238743103	HD	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]1OC(C)=O)[C@H](C)[C@H]2O	ZINC000238743114	HD	Annotated	Mild	
CC(=O)O[C@]1(C)C(=O)COC2=CC[N+]3(C)CC[C@H](OC(=O)[C@]4(C[C@@H]1C)O[C@@H]4C)[C@H]2O3	ZINC000238743413	HD	Annotated	Bother	
C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC[C@@]3(C)O[C@@]23[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238743521	HD	Annotated	Anodyne	
CC[C@@H](O)C(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4	ZINC000238743670	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)S)[C@H]12	ZINC000238744235	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@H](O)[C@]31CO1	ZINC000238744280	HD	Annotated	Anodyne	
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[C@]234)[C@@H]1OC(C)=O	ZINC000238744309	HD	Annotated	Mild	
COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1OC(CO)CO	ZINC000238744451	HD	Annotated	Anodyne	
COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)[C@@H]4CN5CC[C@]21[C@]5(O)C[C@@H]43	ZINC000238744474	HD	Annotated	Anodyne	
CC(=O)OC1=C2CCOC3=C2C2=C1[C@]1(O)C[C@@]4(O)N(C[C@@H](CC3)[C@@]24C)C[C@@H](C)C1=O	ZINC000238744493	HD	Annotated	Anodyne	
CC[C@H](N)[C@H](O)[C@H](O)[C@@H](C)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1	ZINC000238744618	HD	Annotated	Anodyne	
COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@]21Nc2ccc(OC)cc2C1=O)C3	ZINC000238745009	HD	Annotated	Anodyne	
C/C=C1/CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@H]1/C(=C/OC)C(=O)OC	ZINC000238745175	HD	Annotated	Anodyne	
COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3COC4=C(C(=O)OC4)[C@@H]3C[C@H]3N(C)CC[C@]213	ZINC000238745319	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@@H]3O)[C@H]1CC[C@H](O)[C@]21CO1	ZINC000238745781	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@@H](O)C[C@]3(C)O[C@]4(c5ccoc5)C[C@]3(C)[C@]1(CCC(=O)[C@]21CO1)O4	ZINC000238745837	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000238745935	HD	Annotated	Mild	
C=C[C@](C)(O)[C@H]1O[C@@H](O)[C@@]2([C@@H]1OC(C)=O)[C@@H](C)[C@@H](O)C[C@]1(C)C(C)=CC(=O)C[C@H]12	ZINC000238745963	HD	Annotated	Mild	
COc1ccc2c(c1)[C@@]13CCN(C)C[C@@]45O[C@H]4CO[C@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O	ZINC000238746003	HD	Annotated	Anodyne	
COC(=O)[C@H](O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)O)[C@@H]4CC1)[C@H]32	ZINC000238746179	HD	Annotated	Anodyne	
C/C=C1\CN2[C@@H]3C[C@H]1[C@](O)(CO)[C@H]2C[C@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21	ZINC000238746344	HD	Annotated	Anodyne	
C=C1[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@]2(C)O[C@@H]2C[C@H]1OC(C)=O	ZINC000238746657	HD	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(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238746744	HD	Annotated	Anodyne	
COc1cc(C)c2c(c1C=O)Oc1c(C=O)c(C(=O)O)c(O)c(CO)c1OC2=O	ZINC000238746754	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000238747194	HD	Annotated	Mild	
COC(=O)c1c(CC=C(C)C)c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c2ccccc2c1O	ZINC000238747418	HD	Annotated	Anodyne	
CO[C@@H]1O[C@H](OC/C2=C\[C@H]3OC(=O)[C@@H](C)[C@@H]3CC/C(C)=C/CC2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238747488	HD	Annotated	Anodyne	
C=C1[C@@H]2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]1OC(=O)/C(=C/C)COC(C)=O	ZINC000238747578	HD	Annotated	Mild	
CC(C)C[C@H](N)[C@H](O)[C@@H](O)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1	ZINC000238747694	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@H]12	ZINC000238748059	HD	Annotated	Mild	
C[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)O[C@H](C3)[C@](C)(O)[C@@]2(C)COC(=O)c1ccccc1	ZINC000238748429	HD	Annotated	Anodyne	
COC1=C(OC)C(=O)[C@@]23C(=C1)[C@H](O)[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2	ZINC000238748584	HD	Annotated	Mild	
C/C=C(/C)OC(=O)[C@@H]1CC[N+]2([O-])CC=C(CC(=O)O[C@]3(O)[C@H](C)C(=O)O[C@@H]3C)[C@H]12	ZINC000238748689	HD	Annotated	Bother	
C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000238748761	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000238748996	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000238749014	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000238749061	HD	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1/C=C(/C)[C@@H](O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238749315	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	ZINC000238749467	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@](C)(O)[C@@H]2[C@]32OC(=O)C(COC)=C12	ZINC000238749508	HD	Annotated	Mild	
CC(=O)OCC1=C2[C@@H](OC(=O)C(C)C)C/C(C=O)=C\CC[C@@]3(C)O[C@@H]3[C@@H]2OC1=O	ZINC000238749598	HD	Annotated	Reactive	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(=C)[C@@H]1C(=O)C=C(C)[C@@H]12	ZINC000238750004	HD	Annotated	Mild	
COC(=O)[C@@H]1C[C@@]23CCCN4C(=O)C(=O)[C@]5(c6ccccc6N(C(=O)OC)[C@]15CC2)[C@H]43	ZINC000238750248	HD	Annotated	Anodyne	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000238750339	HD	Annotated	Mild	
CON1C(=O)[C@]2(c3ccccc31)[C@H]1[C@H]3[C@H]4CO[C@@H]2C[C@H]4[C@]1([C@@H](C)OC(C)=O)CN3C	ZINC000238750583	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238750732	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@H]12	ZINC000238750830	HD	Annotated	Mild	
O=C1CCC[C@H]([C@@H]2C[C@@H](CO)[C@@H]3C[C@H](OC(=O)Cc4ccccc4)CCN3C2)N1	ZINC000238751014	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	ZINC000238751065	HD	Annotated	Mild	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	ZINC000238751096	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238751157	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C=C[C@@](C)(O)[C@@H]12	ZINC000238751440	HD	Annotated	Mild	
C#C/C=C\C[C@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1O	ZINC000238751457	HD	Annotated	Mild	
C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@@](C)(O)[C@H](O)C3	ZINC000238751607	HD	Annotated	Anodyne	
CC(=O)O[C@@H](C)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)C=C(C)C)[C@@H]12	ZINC000238751748	HD	Annotated	Bother	
C=C1[C@H](O)CC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C[C@@H]12	ZINC000238751830	HD	Annotated	Mild	
CC(=O)O[C@@H]1CC[C@@H]2[C@@]3(C)CCc4ccoc4[C@@]3(C)[C@@]3(O)OC[C@]2([C@H]3O)[C@@]12CO2	ZINC000238751919	HD	Annotated	Anodyne	
C/C=C(/C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@]1(CO)[C@@]13CCN(C)[C@@]21N(C)c1ccccc13	ZINC000238752243	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	ZINC000238752363	HD	Annotated	Mild	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1	ZINC000238752424	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@H](CCC(=O)[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1O)[C@H](C)C[C@H]2O	ZINC000238752695	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@H](CC[C@H](O)[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O	ZINC000238753035	HD	Annotated	Anodyne	
CC(C)(C)c1cc(CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C)c1O	ZINC000238753169	HD	Annotated	Anodyne	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	ZINC000238753318	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	ZINC000238753460	HD	Annotated	Mild	
CC1(C)CCC[C@]23C(=O)O[C@H]([C@@H](C(=O)O)C4=C2C(=O)[C@]2(C)C(=O)C[C@](C)(O)[C@H]42)[C@@H]13	ZINC000238753528	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@](C)(O)[C@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	ZINC000238753597	HD	Annotated	Mild	
COc1ccc2c(c1OC)C(=O)N[C@]2(O)Cc1cc2c(cc1CCN(C)C)OCO2	ZINC000238753800	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1C=O)OC3=O	ZINC000238753869	HD	Annotated	Mild	
C=C1CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]2C1=C	ZINC000238753875	HD	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](C=O)[C@@]23COC(C)=O)[C@@H]1O	ZINC000238753973	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H]3O[C@@]34C[C@](C)(C=CC4=O)C(=O)[C@@H](O)C(=C1C)C2(C)C	ZINC000238754085	HD	Annotated	Mild	
COc1cc([C@H]2Oc3c(OC)c(O)c(OC)c(O)c3C(=O)[C@@H]2O)c(OC)cc1O	ZINC000238754204	HD	Annotated	Anodyne	
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)OCC	ZINC000238754254	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C\1C	ZINC000238754735	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238754765	HD	Annotated	Anodyne	
COc1ccc2c(c1O)N1C(=O)C[C@@H]3OCC=C4CN(C)CC[C@]25C(=O)C[C@@H]4[C@@H]3[C@H]15	ZINC000238754785	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	ZINC000238754811	HD	Annotated	Mild	
CC(=O)OCC1=C2[C@H](C[C@H](C)[C@@H](OC(C)=O)CC[C@@]3(C)O[C@H]3[C@@H]2OC(C)=O)OC1=O	ZINC000238754828	HD	Annotated	Anodyne	
CC(=O)OCC1=C2[C@H](C[C@H](C)CC[C@@H](OC(C)=O)[C@@]3(C)O[C@@H]3[C@H]2OC(C)=O)OC1=O	ZINC000238755012	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	ZINC000238756053	HD	Annotated	Mild	
C[C@H]1/C(=C/C(=O)N(C)CCO)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1[C@@](C)(C=O)[C@@H](O)CC[C@]21C	ZINC000238756101	HD	Annotated	Mild	
COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)[C@@H]4CN(C)CC[C@]21C(=O)C[C@@H]43	ZINC000238756156	HD	Annotated	Anodyne	
C=C1CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]2C1=C	ZINC000238756447	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238756475	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](CO)[C@]3(O)C[C@@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000238756654	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](O)C3=C(C)C(=O)O[C@@H]3C[C@H]2[C@]2(C)C(=O)C=CC(C)(C)[C@@H]12	ZINC000238756929	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12	ZINC000238756988	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(CO)=C21	ZINC000238757007	HD	Annotated	Mild	
C/C=C(/C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]12	ZINC000238757177	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238757257	HD	Annotated	Mild	
COC(=O)[C@H]1[C@@H](C)OC[C@H]2[C@@H]3N(C(C)=O)c4c(O)cccc4[C@@]34CCN(C)[C@@H]4C[C@H]21	ZINC000238757456	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	ZINC000238757459	HD	Annotated	Mild	
C=C(C)[C@H](CC(=O)OC)C1=C[C@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@@H]([C@@H]32)[C@]12CC(=O)C[C@@H]2O	ZINC000238757510	HD	Annotated	Mild	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@@H](CC[C@@]23CO3)[C@@]1(C)COC(C)=O	ZINC000238757514	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]13C	ZINC000238757667	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	ZINC000238757683	HD	Annotated	Mild	
C=C[C@]1(C)[C@@H]2O[C@@H](OC(C)=O)[C@@]3(CO3)[C@H]1[C@@H](OC(=O)C(C)C)[C@@H]1C(=C)C(=O)O[C@@H]12	ZINC000238758000	HD	Annotated	Mild	
CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)OC(C)(CC(=O)O)CC(=O)O	ZINC000238758066	HD	Annotated	Mild	
C/C=C(/C)C(=O)O[C@@H]1[C@@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]3(C)CC2=C(C)[C@@H](O)O[C@]21O	ZINC000238758154	HD	Annotated	Clean	
COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@@]1(O)C2=Nc2ccc(OC)cc21)C3	ZINC000238758279	HD	Annotated	Anodyne	
C/C(=C\[C@H](O)C[C@@](C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12)C(=O)O	ZINC000238758320	HD	Annotated	Anodyne	
C=C1CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1O	ZINC000238758365	HD	Annotated	Mild	
C/C=C1/C[C@H](C)[C@](C)(OC(C)=O)C(=O)COC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@H]2O3	ZINC000238758376	HD	Annotated	Bother	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	ZINC000238758550	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@](O)(CO)[C@](O)(CCc2ccoc2)[C@]23CCC[C@](C)(C(=O)OC2)[C@H]13	ZINC000238758812	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/C)[C@@H]12	ZINC000238758949	HD	Annotated	Mild	
COC(=O)C1=C[C@]2(O)/C=C\CN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2	ZINC000238759036	HD	Annotated	Anodyne	
COC(=O)[C@@]12C[C@@H]3C[C@H]([C@@H](C)O)[C@H]1N(CC[C@]21Nc2cc(OC)ccc2C1=O)C3	ZINC000238759174	HD	Annotated	Anodyne	
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](OC(C)=O)OC[C@@]324)[C@@H]1O	ZINC000238759476	HD	Annotated	Mild	
CC[C@H]1OC(=O)[C@H](OC)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	ZINC000238759679	HD	Annotated	Anodyne	
CC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238759963	HD	Annotated	Anodyne	
C/C(=C\[C@H](O)C[C@](C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12)C(=O)O	ZINC000238759984	HD	Annotated	Anodyne	
COC(=O)N1c2c(ccc3c2OCO3)[C@]23[C@H]4N5CCC[C@]46CC[C@]12[C@@](O)(C6)C(=O)[C@H]3C5	ZINC000238760014	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000238760024	HD	Annotated	Mild	
C=C[C@]1(C)[C@@H]2OC(=O)C(=C)[C@H]([C@@H](OC(=O)C(C)(C)O)[C@H]1C(=C)C=O)[C@H]2OC(C)=O	ZINC000238760378	HD	Annotated	Reactive	
C[C@H](O)[C@](C)(O)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)OO)=C[C@@H]2[C@]1(C)O	ZINC000238760663	HD	Annotated	Reactive	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000238760685	HD	Annotated	Mild	
C/C=C1/CN2[C@@H]3C[C@H]1[C@](O)(CO)[C@H]2C[C@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21	ZINC000238760705	HD	Annotated	Anodyne	
COC1=C(OC)C(=O)[C@@]23C(=C1)[C@@H](O)[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2	ZINC000238761260	HD	Annotated	Mild	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@]2(C)O[C@@]3(C)[C@@H](O)O[C@@](C)([C@H]2O)[C@@H]3O)c1C	ZINC000238761341	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=C[C@@]3(O)C(=C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	ZINC000238761981	HD	Annotated	Mild	
C[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)[C@H](OC=O)CC[C@]21C	ZINC000238762180	HD	Annotated	Clean	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000238762225	HD	Annotated	Mild	
C[C@@H]1C[C@H](O)[C@]2(CO)[C@H](CCC(=O)[C@]2(O)CCl)[C@@]12C[C@@H](c1ccoc1)O[C@H]2O	ZINC000238762421	HD	Annotated	Reactive	
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238762437	HD	Annotated	Mild	
C=C1[C@@H]2[C@H](O)[C@@H](OC=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	ZINC000238762444	HD	Annotated	Mild	
COC(=O)[C@H](OC(=O)c1ccccc1)[C@H]1OOC[C@@H](O)[C@@H]1OC(=O)c1ccccc1	ZINC000238762499	HD	Annotated	Reactive	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)C[C@H]1O)[C@H](C)[C@H]2O	ZINC000238762557	HD	Annotated	Mild	
C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@@H]1C(=O)N[C@@]2(O)CCO[C@@H]12)C(=O)OC	ZINC000238762615	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	ZINC000238762747	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H]12)C(=O)C[C@H]3CO	ZINC000238762835	HD	Annotated	Mild	
COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000238762889	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@H]12	ZINC000238763355	HD	Annotated	Mild	
CC(=O)OC[C@@]12[C@H](CCC(=O)[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O	ZINC000238763445	HD	Annotated	Anodyne	
C=C(CO)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000238763785	HD	Annotated	Mild	
C=C(C)[C@@H]1CC[C@H](C(=O)OC)[C@@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	ZINC000238764015	HD	Annotated	Mild	
CCO[C@]12CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@H](OC(C)=O)C[C@]1(C)O)O2	ZINC000238764398	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@H](OC(C)=O)C[C@@](C)(O)/C=C2\OC(=O)C(CO)=C21	ZINC000238764497	HD	Annotated	Mild	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC([C@H]3O[C@@H]3C)=C2)C(=O)[C@]1(C)O	ZINC000238765035	HD	Annotated	Mild	
COC(=O)/C(=C1\OC(=O)c2c1oc(=O)c1cc(O)c(O)cc21)c1ccc(O)c(O)c1	ZINC000238765334	HD	Annotated	Clean	
CC(=O)O[C@@H](C[C@]12[C@H](C)C(=O)[C@H](O)[C@]3(CO[C@H]1O)[C@@H]2CCC[C@]31CO1)c1ccoc1	ZINC000238765535	HD	Annotated	Anodyne	
C/C=C/C=C/C(O)=C1\C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@@H]1[C@](C)(O)C2=O	ZINC000238765601	HD	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]1OC(C)=O	ZINC000238765821	HD	Annotated	Mild	
CC(=O)O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](OCC(C)C)[C@H](OC(C)=O)[C@@H]1OCC(C)C	ZINC000238766044	HD	Annotated	Anodyne	
CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O)=CC3=O	ZINC000238766138	HD	Annotated	Mild	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H]1C	ZINC000238766320	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C)C[C@@H](C3=CCOC3=O)O[C@@H]3CC(=O)[C@]4(CO4)[C@@]1(C)[C@H]32	ZINC000238766621	HD	Annotated	Anodyne	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@H]1C(=C)[C@@](C)(OC(C)=O)CC[C@]21C	ZINC000238766632	HD	Annotated	Mild	
C=C[C@@](C)(O)[C@H]1O[C@@H](O)[C@@]2([C@@H]1OC(C)=O)[C@@H](C)[C@@H](O)C[C@]1(C)C(C)=CC(=O)C[C@H]12	ZINC000238766790	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2C[C@H](C)/C=C\C=C(\COC(C)=O)C[C@@H](OC(=O)[C@@](C)(O)CO)[C@H]12	ZINC000238766810	HD	Annotated	Mild	
COc1cc(O)c2c(O)c3c(cc2c1)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](C)O)OC3=O	ZINC000238766860	HD	Annotated	Anodyne	
C[C@H](O)CCC/C=C/[C@H](O)[C@@H](O)/C=C/c1c(C[C@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000238766950	HD	Annotated	Anodyne	
CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@H]3[C@]23CO[C@@H](O)[C@@H]31)[C@@H](C)C4=O	ZINC000238767041	HD	Annotated	Anodyne	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)[C@@]1(C)COC(C)=O	ZINC000238767202	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000238767801	HD	Annotated	Mild	
CC(=O)CC[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	ZINC000238767963	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@H](C)[C@@](C)(O)[C@H]1OC(C)=O	ZINC000238768214	HD	Annotated	Mild	
CO[C@H]1[C@H]2[C@@H](O)O[C@@H]1[C@]1(C)CC[C@@](C)(CCC(=O)[C@@H](C)CO)C(=O)[C@H]1C[C@H]2OC	ZINC000238768655	HD	Annotated	Anodyne	
COC(=O)[C@H]1C2=C(C(=O)[C@]3(C)C(=O)C[C@](C)(O)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O	ZINC000238768675	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC(=O)[C@@H](C)[C@H]1O	ZINC000238768776	HD	Annotated	Mild	
CC(=O)OC[C@]12C(CO)=CCC[C@@H]1[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)[C@H](O)[C@H]2O	ZINC000238769087	HD	Annotated	Anodyne	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@]4(O)C(C)=C(OC)C(=O)[C@@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000238769196	HD	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)[C@@H](OC(C)=O)CC[C@](C)(CO)[C@H]1CO	ZINC000238769206	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC[C@@](C)(O)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12	ZINC000238769312	HD	Annotated	Mild	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O	ZINC000238769409	HD	Annotated	Mild	
COC(=O)[C@@]12C[C@@H]3C[C@H]([C@H](C)O)[C@H]1N(CC[C@@]21C(=O)Nc2cc(OC)ccc21)C3	ZINC000238769673	HD	Annotated	Anodyne	
C=CC(C)(C)[C@@]12C[C@]3(O)C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	ZINC000238769674	HD	Annotated	Mild	
C=CC(C)(C)[C@@]12C[C@@]3(O)C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	ZINC000238769684	HD	Annotated	Mild	
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@]2(C)CO2)OC1=O	ZINC000238769693	HD	Annotated	Anodyne	
CCOC(=O)C1=NO[C@@]2(C=C(Br)C(OC)=C(Br)[C@H]2O)C1	ZINC000238769798	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H]3OC(C)=O)C[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000238769969	HD	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(COC(C)=O)O3	ZINC000238770238	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	ZINC000238770755	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12	ZINC000238770782	HD	Annotated	Mild	
CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@@]12[C@H]1CCC[C@]3(CO3)[C@@]13CO[C@@](O)([C@@H]2C)[C@@H]3O	ZINC000238770790	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@]2(COC(C)=O)O[C@@H]2CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	ZINC000238770875	HD	Annotated	Mild	
C=C1[C@H](OC)O[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(CCl)[C@@H](OC(C)=O)C[C@]12O	ZINC000238770877	HD	Annotated	Reactive	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@@](C)(O)/C=C3\C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@@H]2O	ZINC000238770942	HD	Annotated	Mild	
CC(C)[C@]1(O)CC[C@]2(C)C[C@H](O)[C@](C)(O)C(=O)[C@H](OC(=O)c3ccc(O)cc3)[C@H]21	ZINC000238771012	HD	Annotated	Anodyne	
COc1ccc(C[C@@H]2[C@@H](O)OC(=O)[C@]2(O)Cc2ccc(OC)c(OC)c2)cc1OC	ZINC000238771531	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H](OC(C)=O)/C(C)=C\C(=O)[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000238771608	HD	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2	ZINC000238771651	HD	Annotated	Anodyne	
CO[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]2(O)CC[C@H](OC(=O)C/C=C(/C)O)[C@H](C)[C@@]12C	ZINC000238772160	HD	Annotated	Anodyne	
C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(COC(C)=O)=C\[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO	ZINC000238772345	HD	Annotated	Mild	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@]2(C)O[C@@]3(C)[C@@H](O)O[C@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000238772738	HD	Annotated	Anodyne	
C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC	ZINC000238772831	HD	Annotated	Anodyne	
C=C1C[C@H](O)[C@@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]2(C)[C@@]12CC[C@]1(COC(=O)C1)OO2	ZINC000238772909	HD	Annotated	Reactive	
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@H]3C)[C@@]12C	ZINC000238773189	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O	ZINC000238773358	HD	Annotated	Mild	
COC(=O)C1=CN([C@@H](C)c2cncc(C(=O)OC)c2C)C[C@H]2[C@H](C)NC(=O)C[C@@H]12	ZINC000238773415	HD	Annotated	Anodyne	
COc1cc(C2=C(O)/C(=C(\C(=O)O)c3cc(O)c(O)c(O)c3)OC2=O)ccc1O	ZINC000238773496	HD	Annotated	Clean	
COc1cccc2c1N1C(=O)C=C3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14	ZINC000238773545	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)(C(C)C)C(C)(C)O)[C@H]12	ZINC000238773676	HD	Annotated	Bother	
COc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@]6(O)CC(=O)N2[C@H]1[C@@H]6[C@H]5C[C@]43OC	ZINC000238773900	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)C2=C([C@H]3OC(=O)[C@@H](C)[C@H]13)[C@@](C)(COC)O[C@H]2O	ZINC000238773910	HD	Annotated	Anodyne	
C[C@@]12CCC[C@@](C)(CO)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)([C@H](O)[C@H](O)CO)[C@H]3CO	ZINC000238774522	HD	Annotated	Anodyne	
Oc1c([C@H]2OC[C@]3(O)[C@@H](Oc4ccc5c(c4)OCO5)OC[C@H]23)ccc2c1OCO2	ZINC000238774536	HD	Annotated	Anodyne	
CC[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]2C[C@H]([C@H]3C[C@@H](C)C(=O)O3)N3CCC[C@@H](O)[C@@]12C3=O	ZINC000238774725	HD	Annotated	Anodyne	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2CO)[C@@H]1O	ZINC000238775121	HD	Annotated	Mild	
C=C1C[C@@H](O)[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)COC(C)=O	ZINC000238775146	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000238775156	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@H](O)[C@]31CO1	ZINC000238775169	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@]1(C)[C@@H](O)CC[C@@](C)(O)[C@@H]21	ZINC000238775238	HD	Annotated	Anodyne	
CC(=O)O[C@H](C)[C@H](/C=C/[C@@H]1O[C@@H]2C=CC(=O)O[C@@H]2[C@@H]1O)OC(=O)c1ccccc1	ZINC000238775292	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000238775368	HD	Annotated	Mild	
CC[C@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]12C3=O	ZINC000238775547	HD	Annotated	Anodyne	
C[C@@H]1C(=O)C[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@@H]12	ZINC000238775787	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@@](C)(OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)OC2	ZINC000238775821	HD	Annotated	Mild	
C=C1C(=O)[C@]23[C@@H]4O[C@@H]5O[C@@]2(O)[C@H](O)[C@H]2C(C)(C)CCC[C@]25[C@H]3[C@@](C)(OC(C)=O)C[C@H]14	ZINC000238775858	HD	Annotated	Mild	
CC(=O)OCC1=C2[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)C[C@H](OC(C)=O)C[C@H](C)C[C@H]2OC1=O	ZINC000238776183	HD	Annotated	Anodyne	
CC(=O)OC/C=C(\C)C(=O)O[C@@H]1C(=O)C(COC(C)=O)=C[C@@H](OC(C)=O)[C@H]1C(C)C	ZINC000238776215	HD	Annotated	Mild	
COC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C(=O)OC)[C@H]1C	ZINC000238776256	HD	Annotated	Anodyne	
CC(=O)OCC1=C2[C@@H](OC(C)=O)C/C(C)=C/[C@@H](OC(C)=O)C[C@@]3(C)O[C@@H]3[C@H]2OC1=O	ZINC000238776440	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	ZINC000238776551	HD	Annotated	Mild	
C=C(CO)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000238777117	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)OC(C)=O)[C@@H]12	ZINC000238777332	HD	Annotated	Mild	
C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@@H]4OC[C@]5([C@H](CC[C@@](C)(COC(C)=O)[C@@H]45)OC2=O)[C@H]13	ZINC000238777336	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(=C)[C@@H]1C[C@H]3O[C@@]3(C)[C@H]21	ZINC000238777789	HD	Annotated	Mild	
C/C=C(\C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC(=O)[C@@H](C)[C@H]1O	ZINC000238777974	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2C=C[C@](C)(O)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	ZINC000238778137	HD	Annotated	Anodyne	
CC(=O)OCC1=C2[C@@H](OC(C)=O)C/C(C)=C/[C@@H](OC(C)=O)C[C@@]3(C)O[C@H]3[C@H]2OC1=O	ZINC000238778147	HD	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(COCC)=C31)O2	ZINC000238778217	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238778390	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000238778673	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@H](O)/C=C(/C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	ZINC000238779010	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	ZINC000238779270	HD	Annotated	Mild	
CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@@H](C)C(=O)O3)N3CCCC[C@]12C3=O	ZINC000238779373	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C=C(/C)COC(C)=O)[C@@H]12	ZINC000238779441	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000238779609	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238779669	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC)=C13	ZINC000238779947	HD	Annotated	Mild	
C=C/C1=C\[C@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	ZINC000238780066	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000238780312	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=C[C@@H](O)OC3)[C@@H]12	ZINC000238780364	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@H](C[C@H]2O)[C@@H](OC(=O)CC(C)C)C[C@H]1O	ZINC000238780444	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238781193	HD	Annotated	Mild	
CC(=O)O[C@H]1CC(=O)[C@@]2(C)[C@@H]3C[C@H]4OC(=O)C(C)=C4[C@H](O)[C@]3(O)CC[C@@H]2C1(C)C	ZINC000238781223	HD	Annotated	Anodyne	
C/C(=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	ZINC000238781288	HD	Annotated	Mild	
C=CC(C)(C)[C@@]12C[C@]3(O)C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	ZINC000238781424	HD	Annotated	Mild	
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](O)[C@]21CO1	ZINC000238781487	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238781542	HD	Annotated	Mild	
C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000238781685	HD	Annotated	Mild	
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CC(=O)C(C)=C(C)[C@@H]12	ZINC000238781700	HD	Annotated	Mild	
C=C1CC(=O)[C@H]2O[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1OC(C)=O	ZINC000238781949	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	ZINC000238782066	HD	Annotated	Mild	
CC[C@]12O[C@]13CCCCN(C3=O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)CC(=O)[C@H]1[C@H](C)C(=O)O[C@@H]12	ZINC000238782152	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12C(=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@H]1CCC[C@]21CO1	ZINC000238782373	HD	Annotated	Anodyne	
CCOC[C@H](OCC)[C@H](COC)O[C@@H]1O[C@@H](COC)[C@H](OC)[C@H](OCC)[C@@H]1OC	ZINC000238782804	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(C)=C1C(=O)C(Cl)=C(CO)[C@@H]12	ZINC000238783321	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@H](OC(C)=O)[C@]12O	ZINC000238783347	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(CC[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	ZINC000238783350	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	ZINC000238783402	HD	Annotated	Mild	
CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238783517	HD	Annotated	Anodyne	
COC(=O)[C@@]12C[C@@H]3C[C@@H]([C@H](C)O)[C@H]1N(CC[C@@]1(O)C2=Nc2ccc(OC)cc21)C3	ZINC000238783538	HD	Annotated	Anodyne	
CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2[C@@]2(O)C[C@H]([C@H]3C[C@@H](C)C(=O)O3)N3CCCC[C@@]12C3=O	ZINC000238783931	HD	Annotated	Anodyne	
COC(=O)/C(=C1/OC(=O)C(c2ccc(O)c(OC)c2)=C1O)c1cc(O)c(O)c(O)c1	ZINC000238784084	HD	Annotated	Clean	
C/C=C/C=C/C(O)=C1\C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@H]3O)[C@@H]1[C@](C)(O)C2=O	ZINC000238784086	HD	Annotated	Mild	
COC(=O)[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(OC)c2)(C(=O)O)CCC(=O)O1	ZINC000238784135	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)OC[C@@H](C)[C@@H]3C(=O)C=C(C)[C@H]4[C@@H]3[C@H]2O[C@@H]4C[C@]1(C)O	ZINC000238784266	HD	Annotated	Mild	
COc1cc2c(c(OC)c1OC)C1=C[C@@H]3O[C@]3(OC)C(=O)C=C1[C@@H](NC(C)=O)CC2	ZINC000238784340	HD	Annotated	Mild	
CC1=CC[C@@H]([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)O2)CC1	ZINC000238784384	HD	Annotated	Anodyne	
Cc1c(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	ZINC000238784398	HD	Annotated	Mild	
Cn1c[n+](C)c(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)c1[S@@](C)=O	ZINC000238784682	HD	Annotated	Anodyne	
CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]12C3=O	ZINC000238784756	HD	Annotated	Anodyne	
C/C=C1/C[C@H](C)[C@](C)(OC(C)=O)C(=O)COC2=CC[N+]3(C)CC[C@H](OC1=O)[C@@H]2O3	ZINC000238785559	HD	Annotated	Bother	
CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]12C3=O	ZINC000238785997	HD	Annotated	Anodyne	
CC[C@H]1[C@@H]2C(=O)CC[C@@H]([C@@H]3C[C@H](C)C(=O)O3)NC(=O)CC[C@H]2O[C@]12C=C(C)C(=O)O2	ZINC000238786806	HD	Annotated	Anodyne	
O=C1C=C2C([C@@H]3CC4=CC(=O)O[C@]45C[C@H]3N3CCC[C@H]35)=C[C@H]3C[C@]2(O1)[C@@H]1CCCN13	ZINC000238786807	HD	Annotated	Anodyne	
C[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@]23OC(=O)C[C@@]12C[C@]1(O)OC[C@@]3(C)[C@]1(C)O	ZINC000238786939	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@H]12	ZINC000238787727	HD	Annotated	Mild	
CC1=C(C(=O)O[C@@]23OC[C@@]4(C)[C@]2(C)C(=O)C[C@]2([C@@H]3O)[C@@H](C)[C@H](O)C[C@]24O)CCC1	ZINC000238787986	HD	Annotated	Anodyne	
C[C@H]1[C@H](O)C[C@]2(O)[C@]13CC(=O)[C@]1(C)[C@@](OC(=O)c4ccccc4)(OC[C@@]12C)[C@H]3O	ZINC000238788195	HD	Annotated	Anodyne	
C=C1[C@H](OCC)O[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(CCl)[C@@H](OC(C)=O)C[C@]12O	ZINC000238788484	HD	Annotated	Reactive	
O=C1C=C2C[C@@H](C3=C4C=C[C@H]5C[C@]4(OC3=O)[C@@H]3CCCN35)[C@H]3C[C@]2(O1)[C@@H]1CCCN13	ZINC000238788697	HD	Annotated	Anodyne	
CC[C@H]1C(=O)CCCCN2C(=O)[C@]3(C[C@@H]2[C@H]2C[C@@H](C)C(=O)O2)OC(=O)[C@@H](C)[C@@H]3[C@@H]1O	ZINC000238788772	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2C=C[C@](C)(O)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	ZINC000238789110	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12	ZINC000238789160	HD	Annotated	Mild	
CCCc1cc(OC(CO)CO)c2c(c1)c1cc3c(cc1c(=O)n2CCN)OCO3	ZINC000238789224	HD	Annotated	Bother	
C/C=C1/CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@H]1/C(=C\OC)C(=O)OC	ZINC000238789489	HD	Annotated	Anodyne	
C/C=C1\CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@H]1/C(=C\OC)C(=O)OC	ZINC000238789490	HD	Annotated	Anodyne	
C/C=C1\CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@H]1/C(=C/OC)C(=O)OC	ZINC000238789491	HD	Annotated	Anodyne	
C/C(=C\[C@@H](O)C[C@@](C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12)C(=O)O	ZINC000238789592	HD	Annotated	Anodyne	
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)CC[C@@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@]3(C)O)[C@@]12C	ZINC000238789852	HD	Annotated	Anodyne	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1	ZINC000024051136	HD	Annotated	Anodyne	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	ZINC000247929427	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[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	ZINC000249681029	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[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	ZINC000249681033	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[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	ZINC000249681036	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[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	ZINC000249681040	HD	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000249966821	HD	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000249966824	HD	Annotated	Anodyne	 
O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NC[C@H]1COc2ccccc2O1	ZINC000002601923	HD	Annotated	Anodyne	 
O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NC[C@@H]1COc2ccccc2O1	ZINC000002601924	HD	Annotated	Anodyne	 
Cc1c(C(=O)N2CCOCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12	ZINC000002922561	HD	Annotated	Anodyne	
CCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCOC)c2c1	ZINC000002923182	HD	Annotated	Anodyne	 
CCn1c(=O)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2ccccc21	ZINC000002923207	HD	Annotated	Anodyne	 
O=C(O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000002927922	HD	Annotated	Anodyne	 
COC(=O)C1(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1	ZINC000002928176	HD	Annotated	Anodyne	 
CC(C)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1	ZINC000002928570	HD	Annotated	Anodyne	 
CCCNC(=O)Cn1cnc2sc(C(=O)NCCN(CC)CC)c(C)c2c1=O	ZINC000002937423	HD	Annotated	Anodyne	 
COc1ccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1	ZINC000002940360	HD	Annotated	Clean	 
O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NC[C@H]1CCCO1	ZINC000002962010	HD	Annotated	Anodyne	 
O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NC[C@@H]1CCCO1	ZINC000002962012	HD	Annotated	Anodyne	 
COc1ccc2c(c1)CCC[C@]21NC(=O)N(CC(=O)N2C[C@H](C)O[C@@H](C)C2)C1=O	ZINC000025435992	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]3C1=O	ZINC000250625441	HD	Annotated	Anodyne	 
CC1(C)[C@H]2CC[C@](C)(O2)[C@H]1COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1	ZINC000253633283	HD	Annotated	Anodyne	 
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@@H]1N[C@H]12	ZINC000253633749	HD	Annotated	Mild	 
CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	ZINC000253634119	HD	Annotated	Mild	 
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	ZINC000253634121	HD	Annotated	Mild	 
COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5OC[C@H](O)[C@@H](O)[C@H]5O)cc4c(C)c3c2c1	ZINC000253636201	HD	Annotated	Bother	 
COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)cc4c(C)c3c2c1	ZINC000253636202	HD	Annotated	Bother	 
CN(C)CC[S@@](=O)c1ccc(C=c2nc(O)c(=Cc3ccccc3)nc2O)s1	ZINC000253636374	HD	Annotated	Anodyne	 
CN(C)CC[S@](=O)c1ccc(C=c2nc(O)c(=Cc3ccccc3)nc2O)s1	ZINC000253636376	HD	Annotated	Anodyne	 
Cc1c(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	ZINC000253637130	HD	Annotated	Mild	 
Cc1c(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	ZINC000253637133	HD	Annotated	Mild	 
C[C@H](O)CCC/C=C/[C@H](O)[C@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1C=O	ZINC000253665306	HD	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@@H](C)[C@@](O)(C=C[C@]12CO)[C@]43O	ZINC000253667047	HD	Annotated	Anodyne	 
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1)[C@@H]1CC[C@@H]31	ZINC000253669543	HD	Annotated	Anodyne	 
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000253669547	HD	Annotated	Anodyne	 
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000253669549	HD	Annotated	Anodyne	 
C1CNCCN(CC[C@]23O[C@@]4(CCN5CCCNCC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)C1	ZINC000253673004	HD	Annotated	Anodyne	 
C1CNCCN(CC[C@]23O[C@@]4(CCN5CCCNCC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)C1	ZINC000253673009	HD	Annotated	Anodyne	 
C1CNCCN(CC[C@@]23O[C@@]4(CCN5CCCNCC5)[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)C1	ZINC000253673014	HD	Annotated	Anodyne	 
C1CNCCN(CC[C@@]23O[C@]4(CCN5CCCNCC5)[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@@H]([C@H]25)[C@@H]4[C@@H]63)C1	ZINC000253673019	HD	Annotated	Anodyne	 
C[C@@H]1CCC(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	ZINC000253691499	HD	Annotated	Mild	 
C[C@H]1CCC(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	ZINC000253691502	HD	Annotated	Mild	 
OC[C@H](O)[C@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000253693567	HD	Annotated	Mild	 
OC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000253693576	HD	Annotated	Mild	 
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	ZINC000253778709	HD	Annotated	Mild	 
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	ZINC000253778717	HD	Annotated	Mild	 
C=CC[C@@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12	ZINC000253778726	HD	Annotated	Mild	 
C=CC[C@@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12	ZINC000253778733	HD	Annotated	Mild	 
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	ZINC000253855497	HD	Annotated	Mild	 
COc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1	ZINC000254010372	HD	Annotated	Anodyne	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000254013045	HD	Annotated	Mild	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000254013050	HD	Annotated	Mild	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000254013054	HD	Annotated	Mild	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000254013057	HD	Annotated	Mild	 
O=C(NN=C/C=C\c1ccccc1)[C@@H](O)[C@@H](O)C(=O)NN=C/C=C/c1ccccc1	ZINC000254016534	HD	Annotated	Reactive	 
O=C(NN=C/C=C/c1ccccc1)[C@@H](O)[C@@H](O)C(=O)NN=C/C=C/c1ccccc1	ZINC000254016536	HD	Annotated	Reactive	 
O=C(NN=C/C=C\c1ccccc1)[C@@H](O)[C@@H](O)C(=O)NN=C/C=C\c1ccccc1	ZINC000254016540	HD	Annotated	Reactive	 
O=C(NN=C/C=C/c1ccccc1)[C@@H](O)[C@@H](O)C(=O)NN=C/C=C\c1ccccc1	ZINC000254016541	HD	Annotated	Reactive	 
CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000254045443	HD	Annotated	Reactive	 
CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000254045448	HD	Annotated	Reactive	 
CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000254045450	HD	Annotated	Reactive	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000254047069	HD	Annotated	Mild	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000254047070	HD	Annotated	Mild	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000254047072	HD	Annotated	Mild	 
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000254047073	HD	Annotated	Mild	 
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@]1(C(=O)OC)[S@@](=O)C[C@@]12CC[C@@H](C[C@H]1O)C2(C)C	ZINC000254075231	HD	Annotated	Anodyne	 
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@]1(C(=O)OC)[S@](=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	ZINC000254075235	HD	Annotated	Anodyne	 
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@]1(C(=O)OC)[S@@](=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	ZINC000254075238	HD	Annotated	Anodyne	 
COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@]1(C(=O)OC)[S@](=O)C[C@@]12CC[C@@H](C[C@H]1O)C2(C)C	ZINC000254075240	HD	Annotated	Anodyne	 
CC(=O)O[C@@]12O[C@@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(c1ccccc1)C2=O	ZINC000254075447	HD	Annotated	Anodyne	 
CC(=O)O[C@@]12O[C@@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)N(c1ccccc1)C2=O	ZINC000254075451	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@]31CO1	ZINC000254094651	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@H](O)[C@@]31CO1	ZINC000254094653	HD	Annotated	Anodyne	 
O=C1OC(=O)[C@@H]2[C@@H]1[C@H]1C(c3ccccc3)=C(c3ccccc3)[C@@]2(O)[C@@H]2C(=O)OC(=O)[C@H]12	ZINC000254130802	HD	Annotated	Reactive	 
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C(c3ccccc3)=C(c3ccccc3)[C@]2(O)[C@@H]2C(=O)OC(=O)[C@@H]12	ZINC000254130809	HD	Annotated	Reactive	 
O=C1OC(=O)[C@@H]2[C@@H]1[C@H]1C(c3ccccc3)=C(c3ccccc3)[C@@]2(O)[C@H]2C(=O)OC(=O)[C@@H]21	ZINC000254130813	HD	Annotated	Reactive	 
COc1ccc(N2C(=O)[C@@H]3CN(C)[C@@]4(C(=O)Nc5ccc(OC)cc54)[C@@H]3C2=O)cc1	ZINC000254132128	HD	Annotated	Anodyne	 
COc1ccc(N2C(=O)[C@@H]3CN(C)[C@]4(C(=O)Nc5ccc(OC)cc54)[C@H]3C2=O)cc1	ZINC000254132130	HD	Annotated	Anodyne	 
CC(=C/[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C)/C=C/C(O)=C1\C(=O)CNC1=O	ZINC000254134953	HD	Annotated	Mild	 
CC(=C/[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C)/C=C/C(O)=C1/C(=O)CNC1=O	ZINC000254134956	HD	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)C[C@@H]1OC(C)=O	ZINC000254141615	HD	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@H]32)C[C@@H]1OC(C)=O	ZINC000254141616	HD	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)C[C@H]1OC(C)=O	ZINC000254141617	HD	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@H]32)C[C@H]1OC(C)=O	ZINC000254141618	HD	Annotated	Anodyne	 
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@H](C(N)=O)C[C@@H]4O)c3n2)CC1	ZINC000254153377	HD	Annotated	Anodyne	 
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@@H](C(N)=O)C[C@@H]4O)c3n2)CC1	ZINC000254153384	HD	Annotated	Anodyne	 
CC1(C)OC[C@H]([C@@H]2O[C@H](On3nnc4ccc(Cl)cc43)[C@@H]3OC(C)(C)O[C@@H]23)O1	ZINC000254156380	HD	Annotated	Anodyne	 
CC1(C)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@H](On3nnc4ccc(Cl)cc43)[C@H]2O1	ZINC000254156381	HD	Annotated	Anodyne	 
CC1(C)OC[C@H]([C@@H]2O[C@H](On3nnc4ccc(Cl)cc43)[C@@H]3OC(C)(C)O[C@H]23)O1	ZINC000254156382	HD	Annotated	Anodyne	 
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000254200587	HD	Annotated	Mild	 
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	ZINC000254200589	HD	Annotated	Mild	 
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000254200592	HD	Annotated	Mild	 
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@H](O)[C@]1(CO1)[C@@]23C	ZINC000254201070	HD	Annotated	Anodyne	 
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@@H](O)[C@]1(CO1)[C@@]23C	ZINC000254201071	HD	Annotated	Anodyne	 
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@H](O)[C@@]1(CO1)[C@@]23C	ZINC000254201072	HD	Annotated	Anodyne	 
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	ZINC000254201074	HD	Annotated	Anodyne	 
CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@@H](F)[C@H]1OC(=O)CCC	ZINC000254209878	HD	Annotated	Anodyne	 
CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](F)[C@H]1OC(=O)CCC	ZINC000254209879	HD	Annotated	Anodyne	 
CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](F)[C@@H]1OC(=O)CCC	ZINC000254209880	HD	Annotated	Anodyne	 
COC(=O)/C=C1/[C@H](O)[C@@H](n2ccc(O)nc2=O)O[C@H]1CO[Si](C)(C)C(C)(C)C	ZINC000254224464	HD	Annotated	Reactive	 
COC(=O)/C=C1\[C@H](CO[Si](C)(C)C(C)(C)C)O[C@H](n2ccc(O)nc2=O)[C@@H]1O	ZINC000254224465	HD	Annotated	Reactive	 
CN(C)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254340841	HD	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254340846	HD	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254340852	HD	Annotated	Mild	 
CN(C)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254340860	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000254428877	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000254428878	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000254428879	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000254428880	HD	Annotated	Mild	 
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=NC(C)=O	ZINC000254459175	HD	Annotated	Bother	 
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)c1=NC(C)=O	ZINC000254459178	HD	Annotated	Bother	 
COCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21	ZINC000254472404	HD	Annotated	Anodyne	 
CC(=O)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254488639	HD	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254488641	HD	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254488643	HD	Annotated	Mild	 
CC(=O)c1ccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254488645	HD	Annotated	Mild	 
CCOC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccco1	ZINC000254506945	HD	Annotated	Reactive	 
CCOC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccco1	ZINC000254506946	HD	Annotated	Reactive	 
COc1ccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254608629	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000254608631	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254608633	HD	Annotated	Mild	 
COc1ccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000254608635	HD	Annotated	Mild	 
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)c1=NC(C)=O	ZINC000254751425	HD	Annotated	Bother	aggregator
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=NC(C)=O	ZINC000254751427	HD	Annotated	Bother	aggregator
COCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2cc(C)ccc21	ZINC000254771138	HD	Annotated	Anodyne	 
COc1cccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000254851607	HD	Annotated	Mild	 
COc1cccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000254851609	HD	Annotated	Mild	 
COc1cccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000254851612	HD	Annotated	Mild	 
COc1cccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000254851615	HD	Annotated	Mild	 
CCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1	ZINC000025980699	HD	Annotated	Anodyne	
O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1CCNc1ccncc1	ZINC000025988210	HD	Annotated	Anodyne	
O=C(Nc1ccc(C2=NCCN2)cc1)[C@H]1C[C@H]1C(=O)Nc1ccc(C2=NCCN2)cc1	ZINC000025995792	HD	Annotated	Anodyne	
CCN1C[C@]2(COC)CC[C@H](OC)[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	ZINC000255197797	HD	Annotated	Anodyne	 
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@@H]73	ZINC000255200095	HD	Annotated	Mild	 
CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@@H]([C@@H](C)O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12	ZINC000255201404	HD	Annotated	Anodyne	 
CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N4CCCC[C@]1(O2)[C@@]43O	ZINC000255201904	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CCC3=C[C@@H](O)CC[C@]3(C)[C@@H]12	ZINC000255202684	HD	Annotated	Anodyne	 
COC1=C[C@@H](C)[C@@H]2[C@@H](O)[C@H]3O[C@@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000255203116	HD	Annotated	Mild	 
COC1=C[C@@H](C)[C@H]2[C@@H](O)[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@]43C)[C@@]2(C)C1=O	ZINC000255203117	HD	Annotated	Mild	 
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@@]12CCC[C@]4(C)[C@@H](O)O[C@@H]1O[C@@H]3C[C@H]42	ZINC000255204388	HD	Annotated	Mild	 
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14	ZINC000255209000	HD	Annotated	Anodyne	 
CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O	ZINC000255209701	HD	Annotated	Anodyne	 
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O	ZINC000255211675	HD	Annotated	Anodyne	 
C[C@]12CC(=O)[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@]12O	ZINC000255216479	HD	Annotated	Anodyne	 
COC[C@@]12C=N[C@H]3[C@]4([C@@H](OC)CC1)[C@@H]1C[C@@H]5[C@@H](OC)C[C@@](O)([C@H]1[C@H]5OC)[C@@]3(O)C[C@H]24	ZINC000255220446	HD	Annotated	Anodyne	 
C=C1[C@H]2C[C@@H]3[C@H]4N5[C@@H]6[C@@H]7[C@](C)(CCC[C@@]74[C@H]([C@@H]2O)[C@]3([C@@H]6OC(=O)C(C)C)[C@@H]1O)[C@H]5O	ZINC000255220654	HD	Annotated	Mild	 
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](O)[C@]2(C)[C@](O)([C@H](C)O)CC[C@]32O)C1	ZINC000255221321	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C(=O)C[C@H](O)C=C3CC[C@]2(O)[C@@]2(O)CC[C@H]([C@H](C)O)[C@@]12C	ZINC000255227836	HD	Annotated	Anodyne	 
COC(=O)[C@H]1C[C@@]23[C@@H]4N5C[C@H](C)[C@]4(O)CC[C@]2(CO)[C@@H](CC[C@@H]2CC[C@@H]1[C@]23O)C5	ZINC000255231230	HD	Annotated	Anodyne	 
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1C2=O	ZINC000255234270	HD	Annotated	Anodyne	 
CC[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]14O[C@@]324	ZINC000255249195	HD	Annotated	Anodyne	 
CCN1C[C@]2(COC)CC[C@@H](O)[C@@]34[C@@H]5C[C@H]6C(=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14	ZINC000255256235	HD	Annotated	Anodyne	 
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H]([C@@H](O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000255259660	HD	Annotated	Mild	 
C[C@@H](/C=C/C=C(/CO)C(N)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C	ZINC000255261780	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H]2[C@@](O)(CC=C3C[C@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)(C(C)=O)[C@]12C	ZINC000255262348	HD	Annotated	Anodyne	 
CO[C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)C(=O)[C@H](OC)C[C@@H](C)[C@@H]3[C@@H](O)[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@]32C	ZINC000255263890	HD	Annotated	Anodyne	 
CO[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000255263892	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C(=O)C[C@@H](O)CC3=CC[C@]2(O)[C@]2(O)CC[C@H]([C@H](C)O)[C@]12C	ZINC000255264079	HD	Annotated	Anodyne	 
C[C@]12[C@H](O)C(=O)[C@@H]3[C@H]4CC[C@H](O)C[C@@]4(O)CC[C@H]3[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	ZINC000255264580	HD	Annotated	Anodyne	 
C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@]1(O)[C@@H]1CC[C@]3(O)C[C@@H](O)CC[C@@H]3[C@H]1C(=O)[C@@H]2O	ZINC000255264581	HD	Annotated	Anodyne	 
C[C@]12C[C@@H](O)[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@]12O	ZINC000255269318	HD	Annotated	Anodyne	 
C[C@]12C[C@H](O)[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@]12O	ZINC000255269319	HD	Annotated	Anodyne	 
C[C@]12C[C@H](O)[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@]12O	ZINC000255269320	HD	Annotated	Anodyne	 
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@H](O)[C@H]2C	ZINC000255270937	HD	Annotated	Mild	 
COC1=C[C@@H](C)[C@@H]2[C@@H](O)[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000255273316	HD	Annotated	Mild	 
CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C[C@H](O)O[C@H]3O2)[C@H]2C[C@H]3C[C@]4(CO4)[C@@]12[C@@H](O)O3	ZINC000255273342	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1[C@@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@@H](C)[C@H]1O)[C@@]23C	ZINC000255274178	HD	Annotated	Anodyne	 
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73	ZINC000255277275	HD	Annotated	Mild	 
C=C1[C@H](OC(=O)C(C)C)[C@@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@]1(O)C[C@@H]3[C@H]7N4C6	ZINC000255281757	HD	Annotated	Mild	 
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC)([C@H]5[C@H]6O)[C@@H]([C@H](O)[C@@H]32)[C@@H]14	ZINC000255281983	HD	Annotated	Anodyne	 
COC(C)(C)[C@H]1C=C2C(=O)[C@@H]3O[C@@H]3[C@@H]3[C@@H](O)[C@H]4[C@@H]2C(=O)[C@]12[C@H]4[C@H]3OO[C@@H]2C=C(C)C	ZINC000255286102	HD	Annotated	Reactive	 
CO[C@H]1[C@H](O)[CH][C@H]2[C@@H](O)[C@H](C)[C@H](C)C[C@H]3[CH][C@@H]4OCO[C@H]4[C@H](OC)[C@H]3[C@H]2[C@H]1OC	ZINC000255286514	HD	Annotated	Anodyne	 
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34O)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1	ZINC000255286552	HD	Annotated	Anodyne	 
C[C@@H](O)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4	ZINC000255287223	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@H]21	ZINC000257397833	HD	Annotated	Mild	 
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	ZINC000257397834	HD	Annotated	Mild	 
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	ZINC000257397835	HD	Annotated	Mild	 
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@@H]1OC(C)=O	ZINC000257399244	HD	Annotated	Mild	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000257399245	HD	Annotated	Mild	
CC(=O)O[C@@H]1[C@@H](Oc2ccc(CC#N)cc2)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000257399246	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@H]3OC(C)=O	ZINC000257414190	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	ZINC000257414191	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@@H]3OC(C)=O	ZINC000257414192	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000257436048	HD	Annotated	Mild	biogenic
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@]3(C)[C@@H](O)[C@@](C)(O[C@H]3O)[C@@H]2O)c1C	ZINC000257447553	HD	Annotated	Anodyne	
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@]3(C)[C@@H](O)[C@@](C)(O[C@H]3O)[C@H]2O)c1C	ZINC000257447554	HD	Annotated	Anodyne	
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@@]3(C)[C@H](O)O[C@@](C)([C@@H]2O)[C@H]3O)c1C	ZINC000257447555	HD	Annotated	Anodyne	
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@@]3(C)[C@H](O)O[C@@](C)([C@H]2O)[C@H]3O)c1C	ZINC000257447556	HD	Annotated	Anodyne	
CC1=C2[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@]3(C)[C@H](C)[C@@H](O)CC[C@@H]3C[C@@]2(O)OC1=O	ZINC000257450346	HD	Annotated	Reactive	
CC1=C2[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@]3(C)[C@H](C)[C@@H](O)CC[C@@H]3C[C@]2(O)OC1=O	ZINC000257450347	HD	Annotated	Reactive	
CC1=C2[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@]2(O)OC1=O	ZINC000257450348	HD	Annotated	Reactive	
CC1=C2[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000257450349	HD	Annotated	Reactive	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000257475510	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000257475511	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000257475512	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000257475513	HD	Annotated	Mild	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@@]12CO2	ZINC000257513970	HD	Annotated	Anodyne	 
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@]12CO2	ZINC000257513971	HD	Annotated	Anodyne	 
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000257513972	HD	Annotated	Anodyne	 
CO[C@@]12CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@@]1(C)O)O2	ZINC000257532064	HD	Annotated	Anodyne	biogenic
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)Cc1ccc(O)cc1)CC(C)=C1C(=O)C=C(CO)[C@H]12	ZINC000257555539	HD	Annotated	Mild	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@H](C[C@H](O)C(C)(C)O)C1=O	ZINC000257752077	HD	Annotated	Mild	
CC1(C)[C@@H]2CC[C@@](C)(O2)[C@@H]1COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1	ZINC000026001955	HD	Annotated	Anodyne	
CC1(C)[C@@H](COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)[C@]2(C)CC[C@H]1O2	ZINC000026001961	HD	Annotated	Anodyne	
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC(C)C)C2	ZINC000026012559	HD	Annotated	Anodyne	
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CC1)C2	ZINC000026012869	HD	Annotated	Anodyne	
CC(=O)N[C@@H](CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O	ZINC000026020249	HD	Annotated	Anodyne	
C[C@@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)OC(C)(C)C	ZINC000026023820	HD	Annotated	Bother	
CCN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC	ZINC000026185408	HD	Annotated	Anodyne	
CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1SC	ZINC000026251454	HD	Annotated	Anodyne	
N[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1CCl	ZINC000026252715	HD	Annotated	Reactive	
CC(=O)Oc1cccc(C(=O)OCC2=C(C(=O)O)N3C(=O)C[C@H]3S2)c1OC(C)=O	ZINC000026282915	HD	Annotated	Anodyne	
O=C(O)COC[C@H](O)[C@H](O)/C=C/C=C/C=C/C=C/[C@H](O)COc1ccc(F)cc1	ZINC000026284013	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cnc4ccccc4c3)S[C@H]12	ZINC000026284019	HD	Annotated	Anodyne	
C[C@@H](O)C(=O)OCN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026288882	HD	Annotated	Anodyne	
C[C@H](O)C(=O)OCN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026288887	HD	Annotated	Anodyne	
C[C@@H](O)C(=O)OCN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026288892	HD	Annotated	Anodyne	
C[C@H](O)C(=O)OCN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026288896	HD	Annotated	Anodyne	
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H](CNC(=O)COC(=O)Cc3ccccc3)[C@H]2O1	ZINC000026290567	HD	Annotated	Anodyne	
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccn3)CC[C@H]12)c1ccccc1	ZINC000026294829	HD	Annotated	Anodyne	
CS(=O)(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026376356	HD	Annotated	Anodyne	
CS(=O)(=O)CN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026376358	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000026376913	HD	Annotated	Anodyne	
CCOC(=O)[C@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000026376915	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](C[C@@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000026376916	HD	Annotated	Anodyne	
CCOC(=O)[C@H](C[C@@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000026376918	HD	Annotated	Anodyne	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N	ZINC000026377154	HD	Annotated	Mild	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1N	ZINC000026377155	HD	Annotated	Mild	
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3)CC[C@H]12)c1ccccc1	ZINC000026377340	HD	Annotated	Anodyne	
O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O	ZINC000026400350	HD	Annotated	Anodyne	
O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O	ZINC000026400353	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)N)cc3)C(=O)O2)CC1	ZINC000026489396	HD	Annotated	Anodyne	
C[C@H]1C(COc2ccc3cc(C(N)=O)ccc3c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	ZINC000026495440	HD	Annotated	Anodyne	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(C)C2	ZINC000026497488	HD	Annotated	Anodyne	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(C)C2	ZINC000026497493	HD	Annotated	Anodyne	
N#C[C@H](Cc1ccc(N2CC[C@@H]3COC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000261095927	HD	Annotated	Mild	
N#C[C@H](Cc1ccc(N2CC[C@H]3COC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	ZINC000261095929	HD	Annotated	Mild	
CN1CC[C@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@H]21	ZINC000261113458	HD	Annotated	Mild	
CN1CC[C@@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@H]21	ZINC000261113463	HD	Annotated	Mild	
C[C@H]1CN(C(=O)CC#N)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(F)c3)cc12	ZINC000261119036	HD	Annotated	Mild	
C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)N[C@@H]3CCN(O)C3=O)c2cn1)c1ccccc1	ZINC000261123420	HD	Annotated	Anodyne	
CC(=O)N1C[C@H]2C[C@@H](Nc3c(C(N)=O)cnn4cc(-c5cnn(C)c5)cc34)[C@H](C)[C@H]2C1	ZINC000261129234	HD	Annotated	Anodyne	
CO[C@H]1CN(C(=O)c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)C[C@@H]1O	ZINC000261142093	HD	Annotated	Anodyne	
C[C@H]1CN(C(=O)CC#N)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(F)nc3)cc12	ZINC000261170037	HD	Annotated	Mild	
C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)N3CC(=O)N(C)C3)c2cn1)c1ccccc1	ZINC000261175865	HD	Annotated	Anodyne	
COC[C@@H](O)CNC(=O)c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12	ZINC000261191747	HD	Annotated	Anodyne	
COC[C@H](O)CNC(=O)c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12	ZINC000261191748	HD	Annotated	Anodyne	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2ncccn2)CC1	ZINC000263590233	HD	Annotated	Anodyne	
C[C@@H]1O[C@H](OCCCNC(=O)O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@H](O)C[C@@H]1O	ZINC000263591586	HD	Annotated	Anodyne	
C[C@H](OC(=O)NCCCO[C@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	ZINC000263591587	HD	Annotated	Anodyne	
C[C@H](OC(=O)NCCCO[C@H]1O[C@@H](C)[C@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	ZINC000263591588	HD	Annotated	Anodyne	
COc1cc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc(OC)c1	ZINC000263592054	HD	Annotated	Bother	
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000263592158	HD	Annotated	Mild	
COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(OC)c(OC)c3)n2O)cc1	ZINC000263592232	HD	Annotated	Bother	
CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(N)=O	ZINC000263620293	HD	Annotated	Anodyne	
Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2nc1O	ZINC000263620556	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@H]([C@H]1O)[C@@]23C	ZINC000263637823	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@@H](O)[C@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]32C	ZINC000263637824	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@@H](O)[C@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@]32C	ZINC000263637825	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@H]([C@H]1O)[C@]23C	ZINC000263637826	HD	Annotated	Anodyne	
C[C@H]1C(CSc2ccc3c(c2)CC(=O)N3C)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	ZINC000026500225	HD	Annotated	Anodyne	
COc1ccc2cc1Oc1ccc(cc1)CCNC(=O)[C@H](CC(N)=O)NC(=O)CC2	ZINC000026502141	HD	Annotated	Anodyne	
Cc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1	ZINC000026576450	HD	Annotated	Anodyne	
CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(C#N)cc3)[nH]c2=O)s1	ZINC000026577027	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)/N=C(\O)Nn2c(=O)c(=O)[nH]c3cc(Cl)ccc32)cc1	ZINC000026579388	HD	Annotated	Mild	
Cc1ccccc1S(=O)(=O)/N=C(\O)Nn1c(=O)c(=O)[nH]c2cc(Cl)ccc21	ZINC000026639261	HD	Annotated	Mild	
CN(C(=O)CNC(=O)CN)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl	ZINC000026649370	HD	Annotated	Bother	
CCOC(=O)C(CC(=O)c1cc(OC)ccc1N(C)C)(NC(C)=O)C(=O)OCC	ZINC000026651942	HD	Annotated	Clean	
Cc1ccc(S(=O)(=O)/N=C(\O)Cn2c(=O)c(=O)[nH]c3cc(C)c(C)cc32)cc1	ZINC000026671716	HD	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccno4)C3)[C@H](C)[C@H]12	ZINC000026671735	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)[C@H](C)[C@H]12	ZINC000026673424	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C\c4cnoc4)C3)[C@H](C)[C@H]12	ZINC000026675516	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccon4)C3)[C@H](C)[C@H]12	ZINC000026675518	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc[n+](C)c4)cs3)[C@H](C)[C@H]12	ZINC000026716419	HD	Annotated	Anodyne	
COc1ccccc1OCCNCCC(=O)N1CCCSc2c1cnn(C)c2=O	ZINC000026717070	HD	Annotated	Anodyne	
COc1ccccc1OCCNCCCC(=O)N1CCCOc2c1cnn(C)c2=O	ZINC000026718272	HD	Annotated	Anodyne	
COc1ccccc1OCCN[C@@H](C)C(=O)N1CCCSc2c1cnn(C)c2=O	ZINC000026722353	HD	Annotated	Anodyne	
COc1ccccc1OCCN[C@H](C)C(=O)N1CCCSc2c1cnn(C)c2=O	ZINC000026722360	HD	Annotated	Anodyne	
COc1ccccc1N(C(=O)[C@H](C)OC)[C@@H]1CCN(CCn2cnnn2)C[C@@H]1C	ZINC000026724047	HD	Annotated	Anodyne	
COc1ccccc1N(C(=O)[C@@H](C)OC)[C@@H]1CCN(CCn2cnnn2)C[C@@H]1C	ZINC000026724053	HD	Annotated	Anodyne	
COc1ccccc1N(C(=O)[C@H](C)OC)[C@H]1CCN(CCn2cnnn2)C[C@@H]1C	ZINC000026724060	HD	Annotated	Anodyne	
COc1ccccc1N(C(=O)[C@@H](C)OC)[C@H]1CCN(CCn2cnnn2)C[C@@H]1C	ZINC000026724067	HD	Annotated	Anodyne	
Cn1ncc2c(c1=O)SCCCN2C(=O)CNC[C@@H]1COc2ccccc2O1	ZINC000026726778	HD	Annotated	Anodyne	
Cn1ncc2c(c1=O)SCCCN2C(=O)CNC[C@H]1COc2ccccc2O1	ZINC000026726783	HD	Annotated	Anodyne	
CCSc1c(N(C)C(=O)CCNCCOc2ccccc2OC)cnn(C)c1=O	ZINC000026727674	HD	Annotated	Anodyne	
COc1ccccc1OCCNCC(=O)N1CCCSc2c1cnn(C)c2=O	ZINC000026729678	HD	Annotated	Anodyne	
Cn1ncc2c(c1=O)OCCCN2C(=O)CCNCCOc1cccc(Cl)c1	ZINC000026731008	HD	Annotated	Anodyne	
CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1	ZINC000026731361	HD	Annotated	Bother	
COc1ccccc1OCCN(C)CCC(=O)N1CCCOc2c1cnn(C)c2=O	ZINC000026731817	HD	Annotated	Anodyne	
O=C(c1ccccc1O)N(O)CCOCCOCCN(O)C(=O)c1ccccc1O	ZINC000026734705	HD	Annotated	Anodyne	
CS(=O)(=O)N[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21	ZINC000026735038	HD	Annotated	Bother	
N=C(N)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)CC2=O)c1	ZINC000026735197	HD	Annotated	Anodyne	
N=C(N)Nc1cccc(N2C[C@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)CC2=O)c1	ZINC000026735201	HD	Annotated	Anodyne	
C[n+]1c(-c2ccc(/C=N/NC(=N)NCCN3CCOCC3)cc2)cn2ccccc21	ZINC000026823260	HD	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](CN4CCOCC4)C3)c(F)c2)C(=O)O1	ZINC000026837489	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](CN4CCOCC4)C3)c(F)c2)C(=O)O1	ZINC000026837494	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](Cn4ccnc4)C3)c(F)c2)C(=O)O1	ZINC000026837498	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](Cn4ccnc4)C3)c(F)c2)C(=O)O1	ZINC000026837502	HD	Annotated	Anodyne	
CCC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(C(=N)NO)cc2)CC1	ZINC000026843470	HD	Annotated	Anodyne	
Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CNC(=O)[C@H](CC(=O)O)N4)nc2n1	ZINC000026850931	HD	Annotated	Anodyne	
Cc1ccc2[nH]c(CN(C)C(=O)c3ccc4c(c3)CNC(=O)[C@H](CC(=O)O)N4)nc2n1	ZINC000026935083	HD	Annotated	Anodyne	
Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc2n1	ZINC000026935626	HD	Annotated	Anodyne	
CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(C)=O)cn3-c2nccs2)C[C@@H]1OC	ZINC000026952428	HD	Annotated	Anodyne	
CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C=O)cn3-c2nccs2)C[C@@H]1OC	ZINC000026954484	HD	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCc3ccccc3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026973554	HD	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)CNCc1ccccc1	ZINC000026973562	HD	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCc3ccccc3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026973571	HD	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)CNCc1ccccc1	ZINC000026973579	HD	Annotated	Anodyne	
COc1cc2c3c(n1)C(c1ccccc1)=N[C@H](NC(=O)c1cccnc1)C(=O)N3CC2	ZINC000026980404	HD	Annotated	Anodyne	
COc1cc2c3c(n1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2	ZINC000026980409	HD	Annotated	Anodyne	
COC(=O)CC[S@@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000026984825	HD	Annotated	Anodyne	 
COC(=O)CC[S@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000026984833	HD	Annotated	Anodyne	 
CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCc3ccco3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026988632	HD	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)CNCc1ccco1	ZINC000026988641	HD	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCc3ccco3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026988649	HD	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)CNCc1ccco1	ZINC000026988657	HD	Annotated	Anodyne	
CN(C)C(=O)CN(C)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1	ZINC000026991209	HD	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@@H](O)CN3CCCCC3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026997277	HD	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)CN1CCCCC1	ZINC000026997282	HD	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H](COC[C@H](O)CN3CCCCC3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000026997288	HD	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)CN1CCCCC1	ZINC000026997293	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@@H](N)C(=O)O)CC(=O)O1	ZINC000026997876	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@H](N)C(=O)O)CC(=O)O1	ZINC000026997881	HD	Annotated	Anodyne	
COC(=O)C[S@@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000027073894	HD	Annotated	Anodyne	 
COC(=O)C[S@](=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O	ZINC000027073900	HD	Annotated	Anodyne	 
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)CCN(C)C)CC(=O)O1	ZINC000027074239	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)CCN(C)C)CC(=O)O1	ZINC000027074245	HD	Annotated	Anodyne	
CN(C)CCn1[nH]c2c3ccccc3nc3c(C(=O)NCCNCCO)ccc1c32	ZINC000027074532	HD	Annotated	Bother	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CN	ZINC000027109374	HD	Annotated	Mild	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1CN	ZINC000027109377	HD	Annotated	Mild	
CN(CCS(=O)(=O)c1ccccc1)C[C@@H](O)COc1ccc2[nH]c(=O)ccc2c1	ZINC000027190494	HD	Annotated	Anodyne	
CN(CCS(=O)(=O)c1ccccc1)C[C@H](O)COc1ccc2[nH]c(=O)ccc2c1	ZINC000027190500	HD	Annotated	Anodyne	
COCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1	ZINC000027194567	HD	Annotated	Mild	
CCOC(=O)CCN(CC1CC1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1	ZINC000027204510	HD	Annotated	Mild	
COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=Nn1c(n[nH]c(=O)c1=O)C2	ZINC000027209677	HD	Annotated	Bother	
COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=Nn1c(n[nH]c(=O)c1=O)C2	ZINC000027209733	HD	Annotated	Bother	
Cc1c(NC=O)c(C)n(C)c1C(=O)Nc1c(C)c(C(=O)NCCC(=N)N)n(C)c1C	ZINC000027212173	HD	Annotated	Anodyne	
CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O	ZINC000027216623	HD	Annotated	Clean	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@H]12	ZINC000027303642	HD	Annotated	Anodyne	
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@H]12	ZINC000027303649	HD	Annotated	Anodyne	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@@H]12	ZINC000027303654	HD	Annotated	Anodyne	
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@@H]12	ZINC000027303659	HD	Annotated	Anodyne	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN(C)C)n3)[C@@H]21	ZINC000027303879	HD	Annotated	Anodyne	 
CC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OCCCOC3=O)C1	ZINC000027308755	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)CCCCO)CC(=O)O1	ZINC000027310133	HD	Annotated	Anodyne	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)CCCCO)CC(=O)O1	ZINC000027310137	HD	Annotated	Anodyne	
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1	ZINC000027310569	HD	Annotated	Mild	
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N/N=C(N)N)c1	ZINC000027315358	HD	Annotated	Mild	
CCOC(=O)c1cc2n(n1)[C@H](C(=O)O)Nc1cc(Cl)c(-n3ccc[n+]3C=O)cc1-2	ZINC000027325153	HD	Annotated	Clean	
CCOC(=O)c1cc2n(n1)[C@@H](C(=O)O)Nc1cc(Cl)c(-n3ccc[n+]3C=O)cc1-2	ZINC000027325159	HD	Annotated	Clean	
CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1	ZINC000027411758	HD	Annotated	Reactive	
CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(COC(C)=O)s3)c(F)c2)C(=O)O1	ZINC000027412298	HD	Annotated	Anodyne	
CCOC(=O)c1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1	ZINC000027413229	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(C[S@@](C)=O)s3)c(F)c2)C(=O)O1	ZINC000027413762	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(C[S@](C)=O)s3)c(F)c2)C(=O)O1	ZINC000027413766	HD	Annotated	Anodyne	
CC(=S)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1	ZINC000027415449	HD	Annotated	Clean	
O=C(CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1	ZINC000027417080	HD	Annotated	Anodyne	
Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F	ZINC000027424201	HD	Annotated	Anodyne	
CCc1ccc(N2C(=O)C[C@H](N(C[C@@H]3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1	ZINC000027489542	HD	Annotated	Anodyne	 
CCc1ccc(N2C(=O)C[C@H](N(C[C@H]3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1	ZINC000027489546	HD	Annotated	Anodyne	 
COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CO)cc(OC)c1OC	ZINC000027518041	HD	Annotated	Anodyne	
COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CO)cc(OC)c1OC	ZINC000027518042	HD	Annotated	Anodyne	
COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN)cc(OC)c1OC	ZINC000027518045	HD	Annotated	Anodyne	
COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN)cc(OC)c1OC	ZINC000027518046	HD	Annotated	Anodyne	
O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-n2nccn2)cc1	ZINC000027521190	HD	Annotated	Anodyne	
CCOc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1	ZINC000027521216	HD	Annotated	Anodyne	
C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(C3CCNCC3)cc2C1=O	ZINC000027522268	HD	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccsn4)C3)[C@H](C)[C@H]12	ZINC000027523186	HD	Annotated	Anodyne	
C/C(=C\c1ncc(C(=O)O)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000027524019	HD	Annotated	Anodyne	
COC(=O)c1nc(Cl)c(NNc2nc(N)c3cc(OC)c(OC)cc3n2)nc1N	ZINC000027524855	HD	Annotated	Anodyne	
C/C(O)=N/S(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCC[C@@H]1CCCCC1=O	ZINC000027525690	HD	Annotated	Mild	
C/C(O)=N/S(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCC[C@H]1CCCCC1=O	ZINC000027525692	HD	Annotated	Mild	
Fc1cccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c12	ZINC000027560279	HD	Annotated	Mild	
Fc1ccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c2c1	ZINC000027564249	HD	Annotated	Mild	
COP(=O)(OC)OCN1C(=O)[C@@H](CC(C)C)N(CC2C=CC=C2)S1(=O)=O	ZINC000027618991	HD	Annotated	Anodyne	
COP(=O)(OC)OCN1C(=O)[C@H](CC(C)C)N(CC2C=CC=C2)S1(=O)=O	ZINC000027618996	HD	Annotated	Anodyne	
C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)NC1CCCCC1	ZINC000027621360	HD	Annotated	Anodyne	
CN(C)CCn1nc2c3c(c(NCCN4CCOCC4)ccc31)C(=O)c1ccncc1-2	ZINC000027629904	HD	Annotated	Clean	
CC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCN)C(=O)c2ccccc2C3=O)C1	ZINC000027632582	HD	Annotated	Clean	
CN(C)CCNCCNc1ccc2c3c(nn2CCN(C)C)-c2cnccc2C(=O)c13	ZINC000027634282	HD	Annotated	Clean	
CN(C)CCn1nc2c3c(c(NCCN4CCNCC4)ccc31)C(=O)c1ccncc1-2	ZINC000027634431	HD	Annotated	Clean	
CN(C)CCn1nc2c3c(c(NCCN(C)CCO)ccc31)C(=O)c1ccncc1-2	ZINC000027634654	HD	Annotated	Clean	
CN(C)CCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1ccncc1-2	ZINC000027635386	HD	Annotated	Clean	
NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1	ZINC000027647837	HD	Annotated	Mild	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)CCl)[C@@]2(C)[C@@]12CO2	ZINC000027656871	HD	Annotated	Reactive	
Cc1ccccc1-n1c(=O)c2c(=O)n(-c3ccccc3C)c(=O)n3c2n(c1=O)CC3	ZINC000027723361	HD	Annotated	Anodyne	
Cc1ccccc1-n1c(=N)c2c(=O)n(-c3ccccc3C)c(=O)n3c2n(c1=O)CC3	ZINC000027723755	HD	Annotated	Anodyne	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1cnc(OC)nc1)C3=CC2=O	ZINC000027733463	HD	Annotated	Mild	
C[C@H]1C(CN2C(=O)c3cccc4cccc(c34)C2=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	ZINC000027735123	HD	Annotated	Anodyne	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)nn1)C3=CC2=O	ZINC000027737022	HD	Annotated	Mild	
CC(=O)O[C@@H]1C(=O)[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@@H](O)C(=O)[C@]4(C)[C@@H]1[C@]23C	ZINC000027753319	HD	Annotated	Anodyne	
COc1nccc2c1ccc1nc3cccc(C(=O)N[C@H](CO)CN(C)C)c3nc12	ZINC000027766306	HD	Annotated	Bother	
CCCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000027767305	HD	Annotated	Anodyne	
CN(CC#CCN1CCCC1)C(=O)CCCCCNC(=O)CNC(=O)OC(C)(C)C	ZINC000027850346	HD	Annotated	Mild	
COc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1[C@@H]1OC(=O)NC1=O	ZINC000027879672	HD	Annotated	Mild	
COc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1[C@H]1OC(=O)NC1=O	ZINC000027879679	HD	Annotated	Mild	
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCCS3)S(=O)(=O)[C@H]12	ZINC000027899215	HD	Annotated	Anodyne	
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCCS3)S(=O)(=O)[C@@H]12	ZINC000027899220	HD	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2CCOC2=O)CC1	ZINC000027985625	HD	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cnccc2=O)CC1	ZINC000027986731	HD	Annotated	Anodyne	
O=C(c1cn2c(ccc3sc4ccccc4c(=O)c32)n1)N1CCN(CCO)CC1	ZINC000027993210	HD	Annotated	Bother	
CNC(=O)OCc1c2c(n3c1[C@@H](OC(C)=O)CC3)C(=O)C=C(N1CCCC1)C2=O	ZINC000028002234	HD	Annotated	Mild	
CNC(=O)OCc1c2c(n3c1[C@H](OC(C)=O)CC3)C(=O)C=C(N1CCCC1)C2=O	ZINC000028002239	HD	Annotated	Mild	
O[C@@H](c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(Cl)cc1Cl	ZINC000028012251	HD	Annotated	Anodyne	
O[C@H]1[C@H](O)CO[C@@H](Oc2ccc([C@@H](O)c3ccc(Cl)cc3Cl)cc2)[C@@H]1O	ZINC000028012256	HD	Annotated	Anodyne	
COc1cc(/C=c2\[nH]c(=O)/c(=C/c3c[nH]c4ccccc34)[nH]c2=O)cc(OC)c1OC	ZINC000028016633	HD	Annotated	Anodyne	 
CCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2ncnn2)CC1	ZINC000028018020	HD	Annotated	Anodyne	
COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3c[nH]c4ccccc34)[nH]c2=O)c(OC)c1	ZINC000028018106	HD	Annotated	Anodyne	
CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCn2ncnn2)CC1	ZINC000028018256	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)c2cccc(Cl)c2)CCCCC1	ZINC000028127553	HD	Annotated	Anodyne	
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2N1CCN(CCCSc2ccccc2)CC1	ZINC000028219863	HD	Annotated	Anodyne	
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1CCN(CCCSc2ccccc2)CC1	ZINC000028220252	HD	Annotated	Anodyne	
O=C1OCCN1CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O	ZINC000028229394	HD	Annotated	Bother	
COC(=O)CN(Cc1ccccc1O)C[C@@H]1CN(Cc2ccccc2O)CC(=O)O1	ZINC000028237431	HD	Annotated	Clean	
COC(=O)CN(Cc1ccccc1O)C[C@H]1CN(Cc2ccccc2O)CC(=O)O1	ZINC000028237436	HD	Annotated	Clean	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(=O)(=O)NCc4ccccc4)cc3C[C@@H]12	ZINC000028241062	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H]1C[C@@H]1c1ccccc1)NS(=O)(=O)N[C@@H]1C[C@@H]1c1ccccc1	ZINC000028246613	HD	Annotated	Anodyne	
O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)NS(=O)(=O)N[C@@H]1C[C@@H]1c1ccccc1	ZINC000028246621	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H]1C[C@H]1c1ccccc1)NS(=O)(=O)N[C@@H]1C[C@@H]1c1ccccc1	ZINC000028246629	HD	Annotated	Anodyne	
O=S(=O)(N[C@H]1C[C@H]1c1ccccc1)NS(=O)(=O)N[C@@H]1C[C@@H]1c1ccccc1	ZINC000028246638	HD	Annotated	Anodyne	
CCOC(=O)c1c[nH]c2ccc([C@@]3(CCC(=O)OC)CCC(=O)NC3=O)cc2c1=O	ZINC000028254794	HD	Annotated	Anodyne	
CCOC(=O)c1c[nH]c2ccc([C@]3(CCC(=O)OC)CCC(=O)NC3=O)cc2c1=O	ZINC000028254798	HD	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)c1cccc(F)c1	ZINC000028255550	HD	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(F)cc1	ZINC000028257030	HD	Annotated	Anodyne	
CN1CCc2c(sc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)C1	ZINC000028349899	HD	Annotated	Reactive	
C[C@@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc([N+]2=CC=NC2)cc1	ZINC000028350696	HD	Annotated	Mild	
C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc([N+]2=CC=NC2)cc1	ZINC000028350704	HD	Annotated	Mild	
CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1	ZINC000028353628	HD	Annotated	Mild	
CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1	ZINC000028353633	HD	Annotated	Mild	
CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	ZINC000028355293	HD	Annotated	Mild	
CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	ZINC000028355300	HD	Annotated	Mild	
O=c1c2cc(F)c(N3CC[C@@H](CNCC(F)(F)F)C3)cc2n(C2CC2)c(=O)n1O	ZINC000028370770	HD	Annotated	Anodyne	
O=c1c2cc(F)c(N3CC[C@H](CNCC(F)(F)F)C3)cc2n(C2CC2)c(=O)n1O	ZINC000028370776	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O)[C@@]3(CC[C@@H]2[C@]1(C)CO)CO3	ZINC000028374458	HD	Annotated	Anodyne	
Cc1c(Cl)nc(NCC2CCNCC2)c(=O)n1CC(=O)Nc1cccc(CN)c1	ZINC000028379467	HD	Annotated	Anodyne	
OCC(CO)OCn1c(Br)nc(Br)c1Br	ZINC000028455327	HD	Annotated	Anodyne	
Cn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(c4ccccn4)CC3)cc21	ZINC000028459669	HD	Annotated	Bother	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](C)C(=O)NO)n1	ZINC000028460973	HD	Annotated	Bother	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](C)C(=O)NO)n1	ZINC000028460976	HD	Annotated	Bother	
COc1ccc(OC)c([N+](=O)[O-])c1-c1nc2scc(C)n2c1/C=N/N=C(N)N	ZINC000028470066	HD	Annotated	Mild	
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)cn2c1/C=N/N=C(N)N	ZINC000028475958	HD	Annotated	Mild	
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2scc(C)n2c1/C=N/N=C(N)N	ZINC000028476361	HD	Annotated	Mild	
COc1ccc(OC)c([N+](=O)[O-])c1-c1nc2sc(C)cn2c1/C=N/N=C(N)N	ZINC000028520420	HD	Annotated	Mild	
COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@@]1(CCN(C(=O)N(C)OC)C1)N2	ZINC000028529885	HD	Annotated	Anodyne	
COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N(C)OC)C1)N2	ZINC000028529887	HD	Annotated	Anodyne	
N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NC[C@@H]1CCCO1	ZINC000028563111	HD	Annotated	Mild	
N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NC[C@H]1CCCO1	ZINC000028563113	HD	Annotated	Mild	
C[C@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C[C@@H](C)O1	ZINC000028563386	HD	Annotated	Mild	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2OCCO2)nc1	ZINC000028566110	HD	Annotated	Mild	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2O[C@@H]2CCOC2)nc1	ZINC000028569558	HD	Annotated	Mild	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2O[C@H]2CCOC2)nc1	ZINC000028569559	HD	Annotated	Mild	
N#Cc1cnc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)s1	ZINC000028569958	HD	Annotated	Mild	
N#Cc1cnc(Nc2cc(N3CCN(CCCN4CCOCC4)CC3)ncn2)s1	ZINC000028570553	HD	Annotated	Mild	
O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1C1=N[C@@H]2C=CC=C[C@@H]2S1	ZINC000028571595	HD	Annotated	Clean	
O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1C1=N[C@H]2C=CC=C[C@@H]2S1	ZINC000028571596	HD	Annotated	Clean	
O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1C1=N[C@@H]2C=CC=C[C@H]2S1	ZINC000028571597	HD	Annotated	Clean	
O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1C1=N[C@H]2C=CC=C[C@H]2S1	ZINC000028571598	HD	Annotated	Clean	
CC1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@@H](O)CO)OC3=O	ZINC000028636690	HD	Annotated	Anodyne	
CC1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@H](O)CO)OC3=O	ZINC000028636693	HD	Annotated	Anodyne	
CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCCN(C)C)c2n1	ZINC000028639453	HD	Annotated	Anodyne	 
O=C(O)OC[C@@H]1C=C(F)C(=O)[C@H](Cn2ccc(NC(=O)c3ccccc3)nc2=O)O1	ZINC000028641570	HD	Annotated	Mild	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(N)=O)(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000028643271	HD	Annotated	Mild	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(N)=O)(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000028643276	HD	Annotated	Mild	
CCOC(=O)[C@@H](C)Sc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)o1	ZINC000028647626	HD	Annotated	Anodyne	
CCOC(=O)[C@H](C)Sc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)o1	ZINC000028647629	HD	Annotated	Anodyne	
CCOC(=O)CSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1	ZINC000028647650	HD	Annotated	Anodyne	
CCOC(=O)CS(=O)(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1	ZINC000028648982	HD	Annotated	Anodyne	
COC(=O)c1c(-c2ccc(OC)cc2)nc2nc(S)[nH]c(=O)c2c1C(=O)OC	ZINC000028651000	HD	Annotated	Anodyne	
O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc(F)ccc2N1CN1CCOCC1	ZINC000028651494	HD	Annotated	Mild	
C=CCNC(=S)N/N=C1\C(=O)N(CN2CCCCC2)c2ccc([N+](=O)[O-])cc21	ZINC000028651539	HD	Annotated	Mild	
CCCCNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21	ZINC000028651542	HD	Annotated	Mild	
C[C@@H]1COc2c(N3CC[C@@H]([C@@H](N)CC#N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000028703408	HD	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC(O)(C(F)(F)F)C3)c(F)c2)C(=O)O1	ZINC000028708288	HD	Annotated	Anodyne	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@@H](O)C3CNC3)nc2)c(F)c1	ZINC000028711442	HD	Annotated	Anodyne	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)C3CNC3)nc2)c(F)c1	ZINC000028711443	HD	Annotated	Anodyne	
O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CNC1	ZINC000028711455	HD	Annotated	Anodyne	
CN(C)CCNCCNc1ccc2c3c(nn2CCN)-c2c(O)ccc(O)c2C(=O)c13	ZINC000028756778	HD	Annotated	Clean	
NCCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2	ZINC000028757145	HD	Annotated	Clean	
CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	ZINC000028757252	HD	Annotated	Mild	
CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	ZINC000028757255	HD	Annotated	Mild	
NCCn1nc2c3c(c(NCCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2	ZINC000028757449	HD	Annotated	Clean	
COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000028757644	HD	Annotated	Bother	
COc1ccc2[nH]c3c(C)c4cc[n+]([C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000028757646	HD	Annotated	Bother	
COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000028757647	HD	Annotated	Bother	
COc1ccc2[nH]c3c(C)c4cc[n+]([C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000028757649	HD	Annotated	Bother	
O=C1c2c(O)ccc(O)c2-c2nn(CCO)c3ccc(NCCN4CCOCC4)c1c23	ZINC000028759213	HD	Annotated	Clean	
COCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2	ZINC000028759615	HD	Annotated	Clean	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000028760866	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](Nc2ccc(C(=O)O)cc2)[C@H]1OC(C)=O	ZINC000028760868	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000028760870	HD	Annotated	Anodyne	
CC(=O)O[C@H]1[C@@H](C)O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000028760872	HD	Annotated	Anodyne	
NCCN(CCO)Cc1c2ccccc2c(CN(CCN)CCO)c2ccccc12	ZINC000028762165	HD	Annotated	Bother	
NS(=O)(=O)OC[C@@]12OC[C@H]3OC4(CCCCC4)O[C@H]3[C@@H]1OC1(CCCCC1)O2	ZINC000028763238	HD	Annotated	Anodyne	
O=c1cnn(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)c(=O)[nH]1	ZINC000028763462	HD	Annotated	Anodyne	
CC(=O)N[C@@H](C(=O)Nc1ccc(Nc2nc(N)nc(N)n2)cc1)C(C)(C)SN=O	ZINC000028765864	HD	Annotated	Anodyne	
CC(=O)N[C@H](C(=O)Nc1ccc(Nc2nc(N)nc(N)n2)cc1)C(C)(C)SN=O	ZINC000028765865	HD	Annotated	Anodyne	
CN1CCN(CC(=O)N2c3ccccc3N(C)S(=O)(=O)c3ccccc32)CC1	ZINC000028766928	HD	Annotated	Anodyne	
C[n+]1ccn(CCCN(Cc2ccccc2)S(=O)(=O)C(F)(F)F)c1/C=N/O	ZINC000028769931	HD	Annotated	Mild	
O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cnccn3)CC1)[C@@H]1C=C[C@H]2[C@@H]2CC[C@H]12	ZINC000028770636	HD	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1)[C@@H]1CC[C@H]31	ZINC000028770638	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1	ZINC000028771306	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1	ZINC000028771473	HD	Annotated	Anodyne	
CC(=O)Nc1nc(Cc2nnc(S)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1	ZINC000028815438	HD	Annotated	Bother	
COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3O)N1C(=O)OC	ZINC000028823719	HD	Annotated	Anodyne	
COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OC)N1C(=O)OC	ZINC000028823720	HD	Annotated	Anodyne	
O=C(O)c1cn(C2CC2)c2nc(N3CCC4(CC3)OCCO4)c([N+](=O)[O-])cc2c1=O	ZINC000028868240	HD	Annotated	Bother	
O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCOC3)c([N+](=O)[O-])cc2c1=O	ZINC000028868412	HD	Annotated	Bother	
COc1cccc(OC)c1-c1cn([C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)nn1	ZINC000028869297	HD	Annotated	Anodyne	
Cc1ccc(O)c(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)c1	ZINC000028875351	HD	Annotated	Mild	
Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)c(C(F)F)c2c(=O)n(N)c(=O)n(C3CC3)c12	ZINC000028884658	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCCN)n[nH]c2-3)C(=O)O1	ZINC000028950286	HD	Annotated	Anodyne	
C=CCNC(=O)[C@H](N(CCCN1CCOCC1)C(=O)c1cccnc1)C(F)(F)F	ZINC000028953134	HD	Annotated	Mild	
C=CCNC(=O)[C@@H](N(CCCN1CCOCC1)C(=O)c1cccnc1)C(F)(F)F	ZINC000028953137	HD	Annotated	Mild	
C=CCNC(=O)[C@@](C=C)(CC)N(CCCN1CCOCC1)C(=O)c1cccnc1	ZINC000028953425	HD	Annotated	Mild	
C=CCNC(=O)[C@](C=C)(CC)N(CCCN1CCOCC1)C(=O)c1cccnc1	ZINC000028953427	HD	Annotated	Mild	
CS(=O)(=O)N(C[C@@H]1CCCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12	ZINC000028954096	HD	Annotated	Anodyne	
CS(=O)(=O)N(C[C@H]1CCCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12	ZINC000028954098	HD	Annotated	Anodyne	
CS(=O)(=O)N(C[C@@H]1CCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12	ZINC000028954100	HD	Annotated	Anodyne	
CS(=O)(=O)N(C[C@H]1CCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12	ZINC000028954101	HD	Annotated	Anodyne	
O=C1N=C(O)[C@]2(CCS(=O)(=O)N2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1	ZINC000028960229	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2	ZINC000028969977	HD	Annotated	Anodyne	 
C=CCN1[C@H](c2ccccn2)[C@@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1c1ccccn1	ZINC000028970625	HD	Annotated	Mild	
C=CCN1[C@H](c2ccccn2)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccn1	ZINC000028970631	HD	Annotated	Mild	
C=CCN1[C@H](c2ccccn2)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1c1ccccn1	ZINC000028970635	HD	Annotated	Mild	
C=CCN1[C@H](c2ccccn2)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccn1	ZINC000028970640	HD	Annotated	Mild	
CC(=O)OC/C=C(/CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@H]12	ZINC000028972315	HD	Annotated	Anodyne	 
COC(=O)C1=CO[C@@H]2O[C@H]3/C(=C\c4ccc(OC(C)=O)cc4)C(=O)O[C@]34C=C[C@H]1[C@H]24	ZINC000028975249	HD	Annotated	Anodyne	
COc1cc(/C=N/Nc2nnc(-c3ncc([N+](=O)[O-])n3C)s2)cc([N+](=O)[O-])c1O	ZINC000028975755	HD	Annotated	Mild	
O=C(NCCO)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1	ZINC000029038977	HD	Annotated	Anodyne	
CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@@H]([C@@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000029042074	HD	Annotated	Anodyne	
CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@H]([C@@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000029042076	HD	Annotated	Anodyne	
CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@@H]([C@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000029042078	HD	Annotated	Anodyne	
CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)[C@H]([C@H]6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42	ZINC000029042080	HD	Annotated	Anodyne	
O=C(O)CN1C(=O)CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O	ZINC000029043974	HD	Annotated	Mild	
CC#CCn1c(NC[C@H](C)N)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21	ZINC000029044870	HD	Annotated	Mild	
CC#CCn1c(NCCN)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21	ZINC000029044876	HD	Annotated	Mild	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc4ccccc4o3)c(=O)c21	ZINC000029045170	HD	Annotated	Mild	
CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(Cc3nc4ccccc4o3)c(=O)c21	ZINC000029045173	HD	Annotated	Mild	
CC(C)(C)[C@@H]1NC(=O)[C@@H](CC(=O)NO)NC(=O)CCCCCCCCCNC1=O	ZINC000029047933	HD	Annotated	Bother	
CN(C(=O)NC1CCN(c2ccc(F)cc2)CC1)C1CCN(S(C)(=O)=O)CC1	ZINC000029126536	HD	Annotated	Anodyne	
CN(C(=O)NC1CCN(c2cccc(C#N)c2)CC1)C1CCN(S(C)(=O)=O)CC1	ZINC000029126576	HD	Annotated	Mild	
COCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000029127267	HD	Annotated	Clean	
CO[C@@H](CN(C(=O)c1ccccc1)c1ccccc1CO)n1cc(F)c(=O)[nH]c1=O	ZINC000029128006	HD	Annotated	Anodyne	
CO[C@H](CN(C(=O)c1ccccc1)c1ccccc1CO)n1cc(F)c(=O)[nH]c1=O	ZINC000029128007	HD	Annotated	Anodyne	
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)(O)O	ZINC000029134788	HD	Annotated	Anodyne	
CC(C)O[C@@H](CCCCNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O	ZINC000029212023	HD	Annotated	Reactive	
CC(C)O[C@H](CCCCNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O	ZINC000029212027	HD	Annotated	Reactive	
COC(=O)c1cc2sc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)nc2o1	ZINC000029218497	HD	Annotated	Anodyne	
O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)Cc3ccccc3)cccc21	ZINC000029241154	HD	Annotated	Mild	
O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc(F)cc3)cccc21	ZINC000029247307	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc1	ZINC000029247428	HD	Annotated	Mild	
O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3cccs3)cccc21	ZINC000029248377	HD	Annotated	Mild	
NC(N)=Nc1nc(CSCCNC2=NS(=O)(=O)c3cscc32)cs1	ZINC000029254547	HD	Annotated	Mild	
COc1ccccc1CCN/C(N)=N/c1nc(-c2cnc(CNC(C)=O)[nH]2)cs1	ZINC000029318081	HD	Annotated	Mild	
CC(C)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O	ZINC000029319774	HD	Annotated	Anodyne	
COc1ccc([C@]2(O)c3cc(OC)c(OC)cc3C(=O)[C@@H]3COC(=O)[C@@H]32)cc1OC	ZINC000029323827	HD	Annotated	Anodyne	
COCO[C@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)OCC(=O)N(C)[C@H]1Cc1ccccc1	ZINC000029330042	HD	Annotated	Anodyne	
COc1cc(OC)c2c(c1)C(=O)c1cc(CN(CCO)CCO)cc(OC)c1C2=O	ZINC000029334207	HD	Annotated	Clean	
C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O	ZINC000029335452	HD	Annotated	Anodyne	
CCCCS(=O)(=O)/C=C(\C)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	ZINC000029336561	HD	Annotated	Anodyne	
CCCCS(=O)(=O)/C=C(\C)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	ZINC000029336565	HD	Annotated	Anodyne	
CCCC[S@@](=O)/C=C(\C)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	ZINC000029339050	HD	Annotated	Anodyne	
CCCC[S@](=O)/C=C(\C)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	ZINC000029339054	HD	Annotated	Anodyne	
CCCC[S@@](=O)/C=C(\C)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	ZINC000029339058	HD	Annotated	Anodyne	
CCCC[S@](=O)/C=C(\C)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	ZINC000029339062	HD	Annotated	Anodyne	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	ZINC000029342470	HD	Annotated	Mild	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	ZINC000029342471	HD	Annotated	Mild	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	ZINC000029342474	HD	Annotated	Mild	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	ZINC000029342476	HD	Annotated	Mild	
N[C@@H]1C=C[C@@H](NCCCNC[C@@H]2CCC[C@@H](CNCCCN[C@H]3C=C[C@H](N)C3)C2)C1	ZINC000029344582	HD	Annotated	Anodyne	
N[C@@H]1C=C[C@@H](NCCCNC[C@H]2CCC[C@@H](CNCCCN[C@H]3C=C[C@H](N)C3)C2)C1	ZINC000029344592	HD	Annotated	Anodyne	
C=CCN(CCCO)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	ZINC000029345446	HD	Annotated	Mild	
CN(C)C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1	ZINC000029400676	HD	Annotated	Anodyne	
CN(C)C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1	ZINC000029400679	HD	Annotated	Anodyne	
COC(=O)c1nnn(C[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1C(=O)OC	ZINC000029404125	HD	Annotated	Anodyne	
COC(=O)c1nnn(C[C@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1C(=O)OC	ZINC000029404128	HD	Annotated	Anodyne	
NC(=O)CN1c2nc(-c3ccccc3)c(-c3ccccc3)nc2C(N)=NS1(=O)=O	ZINC000029411083	HD	Annotated	Anodyne	
CCCc1coc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc12	ZINC000029415438	HD	Annotated	Anodyne	
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]1OC(C)=O	ZINC000029470206	HD	Annotated	Mild	
CN(CCNc1ccccn1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	ZINC000029479086	HD	Annotated	Anodyne	
NC(N)=Nc1nc(CCCC/C(N)=N/S(=O)(=O)NC2CCCCC2)cs1	ZINC000029480941	HD	Annotated	Mild	
CNc1cccc(CN(C)C(=O)c2ccc3c(c2)CN(C)C(=O)[C@H](CC(=O)O)N3)n1	ZINC000029483069	HD	Annotated	Anodyne	
Cc1cccc(NCCNC(=O)c2ccc3c(c2)CN(C)C(=O)[C@H](CC(=O)O)N3)n1	ZINC000029483986	HD	Annotated	Anodyne	
O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21	ZINC000029484320	HD	Annotated	Mild	
O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21	ZINC000029484329	HD	Annotated	Mild	
O=C(CN1CCOCC1)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	ZINC000029489470	HD	Annotated	Anodyne	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccccc2)[C@H](O)[C@@H]1O	ZINC000029544593	HD	Annotated	Anodyne	
COc1ccc(/C=C/C(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1	ZINC000029545660	HD	Annotated	Mild	 
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)C2=CCCCC2)[C@H](O)[C@@H]1O	ZINC000029548990	HD	Annotated	Mild	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccsc2)[C@H](O)[C@@H]1O	ZINC000029552835	HD	Annotated	Anodyne	
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(OCCO)cc(C)cc1OCCO	ZINC000029565758	HD	Annotated	Anodyne	
Cn1c(NC2CCN(CCn3nnn(-c4ccccc4)c3=O)CC2)nc2ccccc21	ZINC000029565902	HD	Annotated	Anodyne	
CSc1c(O)c2c(c(O)c1SC)[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N31)N4C	ZINC000029568474	HD	Annotated	Clean	
CSc1c(O)c2c(c(O)c1SC)[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N13)N4C	ZINC000029568478	HD	Annotated	Clean	
CCO[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1	ZINC000299804536	HD	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1	ZINC000299806843	HD	Annotated	Anodyne	
CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1	ZINC000299806844	HD	Annotated	Anodyne	
CN(C)CCn1c(=O)c(=Cc2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccccc21	ZINC000299807368	HD	Annotated	Anodyne	
Cc1ccc2c(c1)/C(=c1/sc(=Cc3ccc(O)cc3)c(=O)n1CCN(C)C)C(=O)N2	ZINC000299807665	HD	Annotated	Anodyne	
CC[N@+]1([O-])C[C@]2(C)CC[C@H](OC)[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]41	ZINC000299807892	HD	Annotated	Bother	
CC[N@@+]1([O-])C[C@]2(C)CC[C@H](OC)[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]41	ZINC000299807895	HD	Annotated	Bother	
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CNC4CC4)cc3)[C@@H]12	ZINC000299809328	HD	Annotated	Anodyne	
COc1ccccc1N(C(=O)[C@H](C)OC)[C@H]1CCN(CCn2cnnn2)C[C@H]1C	ZINC000299809585	HD	Annotated	Anodyne	
C[C@H](CC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@@H]1[C@@H]3CC[C@@H](O)C[C@@H]3C[C@@H](O)[C@H]12	ZINC000299810088	HD	Annotated	Anodyne	
C[C@H](CC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@@H]1[C@@H]3CC[C@@H](O)C[C@H]3C[C@@H](O)[C@H]12	ZINC000299810089	HD	Annotated	Anodyne	
C[C@H](CC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@@H]1[C@H]3CC[C@@H](O)C[C@H]3C[C@@H](O)[C@H]12	ZINC000299810090	HD	Annotated	Anodyne	
C=CC[C@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12	ZINC000299811329	HD	Annotated	Mild	
C=CC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	ZINC000299811330	HD	Annotated	Mild	
C=CC[C@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12	ZINC000299811331	HD	Annotated	Mild	
C=CC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	ZINC000299811332	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@H](CO)O1	ZINC000299813616	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000299813617	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](CO)O1	ZINC000299813618	HD	Annotated	Mild	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000299813619	HD	Annotated	Mild	
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@H](C(=O)O)C[C@@H]4O)c3n2)CC1	ZINC000299815037	HD	Annotated	Anodyne	
C[C@@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4C[C@@H](C(=O)O)C[C@@H]4O)c3n2)CC1	ZINC000299815039	HD	Annotated	Anodyne	
CC(C)(C)c1cc(C(C)(C)C)c(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(O)c1O	ZINC000299815374	HD	Annotated	Clean	
CC(C)(C)c1cc(C(C)(C)C)c(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c1O	ZINC000299815375	HD	Annotated	Clean	
CC(C)(C)c1cc(C(C)(C)C)c(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	ZINC000299815376	HD	Annotated	Clean	
CC(C)(C)c1cc(C(C)(C)C)c(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)c1O	ZINC000299815377	HD	Annotated	Clean	
COc1ccc([C@@H]2SCC(=O)N2NC(=O)CNC(=O)c2ccccc2)cc1OC	ZINC000299818871	HD	Annotated	Anodyne	
COc1ccc([C@H]2SCC(=O)N2NC(=O)CNC(=O)c2ccccc2)cc1OC	ZINC000299818876	HD	Annotated	Anodyne	
N#Cc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1	ZINC000299819394	HD	Annotated	Mild	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@@]1(Cl)C4=C(CC[C@]31C)C(=O)OC4)[C@]21CO1	ZINC000299819641	HD	Annotated	Anodyne	
C=C[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000299820524	HD	Annotated	Mild	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000299820531	HD	Annotated	Mild	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21	ZINC000299820942	HD	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21	ZINC000299820948	HD	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21	ZINC000299821362	HD	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21	ZINC000299821363	HD	Annotated	Bother	
N[C@@H](Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CCC(=O)O)C(=O)O	ZINC000299822398	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@H](O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cc(F)cc2c1=O	ZINC000299822400	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@@H](O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cc(F)cc2c1=O	ZINC000299822405	HD	Annotated	Bother	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)NCCO)c2ncccc2c1	ZINC000299822776	HD	Annotated	Reactive	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)NCCO)c2ncccc2c1	ZINC000299822779	HD	Annotated	Reactive	
CCOC(=O)c1cn(C[C@H](O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O	ZINC000299823146	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@@H](O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O	ZINC000299823150	HD	Annotated	Bother	
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@@H](O)Cn1c([N+](=O)[O-])cnc1C	ZINC000299823200	HD	Annotated	Bother	
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@H](O)Cn1c([N+](=O)[O-])cnc1C	ZINC000299823204	HD	Annotated	Bother	
O=C(O)c1cn(C[C@H](O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O	ZINC000299823216	HD	Annotated	Bother	
O=C(O)c1cn(C[C@@H](O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O	ZINC000299823219	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@@H](O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(F)cc2c1=O	ZINC000299823279	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@H](O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(F)cc2c1=O	ZINC000299823282	HD	Annotated	Bother	
COc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1	ZINC000299823764	HD	Annotated	Mild	
CCOC(=O)c1cn(C[C@H](O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(C)cc2c1=O	ZINC000299824465	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@@H](O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(C)cc2c1=O	ZINC000299824471	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@@H](O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cccc2c1=O	ZINC000299824657	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@H](O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cccc2c1=O	ZINC000299824661	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@H](O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cccc2c1=O	ZINC000299825674	HD	Annotated	Bother	
CCOC(=O)c1cn(C[C@@H](O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cccc2c1=O	ZINC000299825676	HD	Annotated	Bother	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)NCCCO)c2ncccc2c1	ZINC000299825697	HD	Annotated	Reactive	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)NCCCO)c2ncccc2c1	ZINC000299825702	HD	Annotated	Reactive	
O=C(Cn1nc(Cc2cccs2)n(/N=C/c2ccco2)c1=O)N/N=C/c1ccco1	ZINC000299825951	HD	Annotated	Reactive	
Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1	ZINC000299826285	HD	Annotated	Anodyne	
Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@H](C)CN31	ZINC000299826359	HD	Annotated	Anodyne	
Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@@H](C)CN31	ZINC000299826363	HD	Annotated	Anodyne	
Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@H](C)CN31	ZINC000299826367	HD	Annotated	Anodyne	
Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@@H](C)CN31	ZINC000299826372	HD	Annotated	Anodyne	
C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1	ZINC000299828186	HD	Annotated	Mild	
N[C@@H](Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1CCC(=O)O)C(=O)O	ZINC000299829229	HD	Annotated	Bother	
O=C(/C=C/c1cccc(NC(=O)Nc2ccccc2)c1)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	ZINC000299829466	HD	Annotated	Mild	
O=C1C=C(NCc2ccc(C(=O)O)cc2)C(=O)C=C1NCc1ccc(C(=O)O)cc1	ZINC000299829482	HD	Annotated	Mild	
CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)[C@H]1CN	ZINC000299830205	HD	Annotated	Mild	
O=P(O)(O)C(CNc1ncnc2ncc(-c3ccsc3)cc12)P(=O)(O)O	ZINC000299831142	HD	Annotated	Anodyne	
Nn1c(Cc2cccs2)nn(Cc2nnc(S)n2-c2ccc(F)cc2)c1=O	ZINC000299831617	HD	Annotated	Anodyne	
Cn1c(O)c([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(C=O)cc2)c(=O)n(C)c1=O	ZINC000299832380	HD	Annotated	Mild	
Cn1c(O)c([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(C=O)cc2)c(=O)n(C)c1=O	ZINC000299832388	HD	Annotated	Mild	
CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1N	ZINC000299832955	HD	Annotated	Mild	
CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1N	ZINC000299832958	HD	Annotated	Mild	
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN	ZINC000299833471	HD	Annotated	Mild	
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN	ZINC000299833475	HD	Annotated	Mild	
CN(C[C@@H](O)CO)c1nc2cc(O)c3c(c2s1)C(=O)c1cccc(O)c1C3=O	ZINC000299834996	HD	Annotated	Clean	
CN(C[C@H](O)CO)c1nc2cc(O)c3c(c2s1)C(=O)c1cccc(O)c1C3=O	ZINC000299834997	HD	Annotated	Clean	
CC1=C[C@@H]2[C@H]3[C@@H]([C@@H](O)CCC[C@]3(C)O)[C@H](O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	ZINC000299836999	HD	Annotated	Anodyne	
Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O	ZINC000299837686	HD	Annotated	Anodyne	
CCOc1c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12	ZINC000299838761	HD	Annotated	Anodyne	
CCCNS(=O)(=O)c1cc(S(=O)(=O)NCCC)c2ccc(C)nc2c1O	ZINC000299839200	HD	Annotated	Anodyne	
CN1CCN(c2cccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)c2)CC1	ZINC000299839299	HD	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCN1CCOCC1)=C\CC[C@@]1(C)O[C@@H]21	ZINC000299839710	HD	Annotated	Mild	
COc1cc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])cn2C)cc(OC)c1OC	ZINC000299840554	HD	Annotated	Reactive	
CN1CCN(c2ccccc2-c2ncc3c(n2)N(CCCN2CCOCC2)CC3)CC1	ZINC000299841131	HD	Annotated	Anodyne	
Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@H](C)CN31	ZINC000299841247	HD	Annotated	Anodyne	
Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@H](C)CN31	ZINC000299841248	HD	Annotated	Anodyne	
Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@@H](C)CN31	ZINC000299841249	HD	Annotated	Anodyne	
CC(C)CN1CCS(=O)(=O)[C@H]2CCN(S(=O)(=O)c3ccccc3)CC[C@H]21	ZINC000299841950	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@H]12	ZINC000299844238	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@H]12	ZINC000299844239	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	ZINC000299844240	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@H](C)CC)[C@@H]12	ZINC000299844380	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@H](C)CC)[C@H]12	ZINC000299844381	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@@H](C)CC)[C@H]12	ZINC000299844383	HD	Annotated	Mild	
CC(C)[C@@H]1CNC(=O)[C@@]2(/C=N/[C@H](C(C)C)CNC(=O)[C@]3(/C=N/1)CCCO3)CCCO2	ZINC000299844456	HD	Annotated	Anodyne	
CN(C)C(=O)[C@H](OC(=O)[C@@H]1CC[C@@H](CN)CC1)OC(=O)[C@@H]1CC[C@@](C)(CN)CC1	ZINC000299845557	HD	Annotated	Anodyne	
CN(C)C(=O)[C@@H](OC(=O)[C@@H]1CC[C@@H](CN)CC1)OC(=O)[C@@H]1CC[C@@](C)(CN)CC1	ZINC000299845559	HD	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)[C@@H]1CC[C@@H](CN)CC1)OC(=O)[C@@H]1CC[C@@](C)(CN)CC1	ZINC000299845583	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](OC(=O)[C@@H]1CC[C@@H](CN)CC1)OC(=O)[C@@H]1CC[C@@](C)(CN)CC1	ZINC000299845584	HD	Annotated	Anodyne	
CS(=O)(=O)OCCN1[C@@H](OO)CCO[P@]1(=O)N(CCCl)CCCl	ZINC000299847203	HD	Annotated	Reactive	
CS(=O)(=O)OCCN1[C@H](OO)CCO[P@]1(=O)N(CCCl)CCCl	ZINC000299847204	HD	Annotated	Reactive	
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C3c4ccccc4N(c4ccccc4)[C@]32[C@H]2C(=O)NC(=O)[C@@H]21	ZINC000299847262	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC)[C@H]12	ZINC000299848018	HD	Annotated	Bother	
C/C=C(/C)C(=O)O[C@H]1CC[N@@+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC)[C@H]12	ZINC000299848020	HD	Annotated	Bother	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@H]2[C@H](NN3C(=O)c4ccccc4C3=O)C(=O)N12	ZINC000299848518	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@H]2[C@H](NN3C(=O)c4ccccc4C3=O)C(=O)N21	ZINC000299848519	HD	Annotated	Anodyne	
N=C1C2=C3CCCN3[C@@](O)(N3CCOCC3)[C@H]2NC(=O)N1c1ccc(Cl)cc1	ZINC000299848693	HD	Annotated	Anodyne	
N=C1C2=C3CCCN3[C@](O)(N3CCOCC3)[C@H]2NC(=O)N1c1ccc(Cl)cc1	ZINC000299848697	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N21	ZINC000299849054	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12	ZINC000299849055	HD	Annotated	Anodyne	
O=c1n(Cc2nc3cc(Cl)ccn3c2CNCCO)c2cnccc2n1C1CC1	ZINC000299851972	HD	Annotated	Anodyne	
COC(=O)[C@H](Cc1ccc(-n2nnc(-c3ccc(F)cc3)n2)cc1)N1C(=O)C=CC1=O	ZINC000299852391	HD	Annotated	Anodyne	
C[C@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccccc2)c1	ZINC000299853472	HD	Annotated	Anodyne	
C[C@@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccccc2)c1	ZINC000299853473	HD	Annotated	Anodyne	
CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc(C(=O)NN)cc12	ZINC000299854604	HD	Annotated	Reactive	
CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3cccnc3n2CCN2CCCC2)c1	ZINC000299854737	HD	Annotated	Anodyne	
CCOC(=O)[C@@]1(NC(=O)NCCNS(=O)(=O)c2ccc(F)cc2)CC1(C)C	ZINC000299855216	HD	Annotated	Anodyne	
CCOC(=O)[C@]1(NC(=O)NCCNS(=O)(=O)c2ccc(F)cc2)CC1(C)C	ZINC000299855217	HD	Annotated	Anodyne	
CCOc1ccc2nc(NC3=C([N+](=O)[O-])C=C([N+](=O)[O-])[C@H]4NO[N+]([O-])=C34)sc2c1	ZINC000299855564	HD	Annotated	Anodyne	
CCOc1ccc2nc(NC3=C([N+](=O)[O-])C=C([N+](=O)[O-])[C@@H]4NO[N+]([O-])=C34)sc2c1	ZINC000299855565	HD	Annotated	Anodyne	
Nc1nc(O)c2cc(CC(=O)NC3CCC(C(=O)NCc4cccnc4)CC3)[nH]c2n1	ZINC000299856583	HD	Annotated	Anodyne	
COc1cccc2sc(NC3=C([N+](=O)[O-])C=C([N+](=O)[O-])[C@H]4NO[N+]([O-])=C34)nc12	ZINC000299856993	HD	Annotated	Anodyne	
COc1cccc2sc(NC3=C([N+](=O)[O-])C=C([N+](=O)[O-])[C@@H]4NO[N+]([O-])=C34)nc12	ZINC000299856995	HD	Annotated	Anodyne	
O=[N+]([O-])C1=CC([N+](=O)[O-])=C(Nc2nc3cc([N+](=O)[O-])ccc3s2)C2=[N+]([O-])ON[C@H]12	ZINC000299857283	HD	Annotated	Bother	
O=[N+]([O-])C1=CC([N+](=O)[O-])=C(Nc2nc3cc([N+](=O)[O-])ccc3s2)C2=[N+]([O-])ON[C@@H]12	ZINC000299857285	HD	Annotated	Bother	
C/C(=N/n1c(N)cc(N)c(C#N)c1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	ZINC000299863058	HD	Annotated	Mild	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@@H]1O)[C@H]1O[C@H]1[C@@H](O)[C@H]1O[C@H]12	ZINC000299865086	HD	Annotated	Anodyne	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@@H]1O)[C@H]1O[C@H]1[C@H](O)[C@H]1O[C@H]12	ZINC000299865087	HD	Annotated	Anodyne	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)[C@H]1O[C@H]1[C@@H](O)[C@H]1O[C@H]12	ZINC000299865088	HD	Annotated	Anodyne	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)[C@H]1O[C@H]1[C@H](O)[C@H]1O[C@H]12	ZINC000299865089	HD	Annotated	Anodyne	
CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21	ZINC000299866214	HD	Annotated	Mild	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1C=c1nc(O)c(=C)nc1O	ZINC000299867215	HD	Annotated	Mild	
Cc1cnc(N2CCOCC2)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1	ZINC000299867235	HD	Annotated	Reactive	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3NC[C@H]12	ZINC000299867946	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3NC[C@H]12	ZINC000299867947	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3NC[C@@H]12	ZINC000299868112	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3NC[C@@H]12	ZINC000299868113	HD	Annotated	Anodyne	
CC1(C)Cc2c(C#N)c(SCCc3nnn[nH]3)nc(N3CCOCC3)c2CO1	ZINC000299869236	HD	Annotated	Mild	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000299875147	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000299875148	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O	ZINC000299875719	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(C)=O	ZINC000299875720	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O	ZINC000299875721	HD	Annotated	Anodyne	 
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(C)=O	ZINC000299875722	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299878636	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299878637	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cnccn2)C1	ZINC000299880929	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cnccn2)C1	ZINC000299880930	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299881861	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000299881862	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000299882126	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000299882127	HD	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000299882463	HD	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000299882464	HD	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000299882465	HD	Annotated	Anodyne	 
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000299882466	HD	Annotated	Anodyne	 
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	ZINC000299883114	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000299885920	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000299885921	HD	Annotated	Anodyne	 
O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(O)cc(O)c2)cs1	ZINC000299886503	HD	Annotated	Anodyne	 
O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(O)cc(O)c2)cs1	ZINC000299886504	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000299887061	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000299887062	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000299887063	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000299887064	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000299888178	HD	Annotated	Anodyne	 
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000299888179	HD	Annotated	Anodyne	 
O=C(C1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCC2(CC1)OCCO2	ZINC000003045969	HD	Annotated	Anodyne	 
N#CCCn1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c(-c2ccc(F)cc2)n1	ZINC000003188553	HD	Annotated	Mild	 
CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1	ZINC000003301325	HD	Annotated	Bother	 
O=C1CN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2N1	ZINC000003303618	HD	Annotated	Anodyne	 
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	ZINC000003340762	HD	Annotated	Mild	 
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2cc(C)oc2C)c1OC	ZINC000003409169	HD	Annotated	Reactive	 
O=[N+]([O-])c1ccc(NN=Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1	ZINC000301054774	HD	Annotated	Mild	 
CO[C@@H]1C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@H](C)[C@H]([C@H](C)O)OC1=O)[C@H]3[C@H](O)[C@H](C)[C@H]4O	ZINC000306146661	HD	Annotated	Anodyne	 
CO[C@@H]1C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@H](C)[C@H]([C@H](C)O)OC1=O)[C@H]3[C@H](O)[C@@H](C)[C@H]4O	ZINC000306146662	HD	Annotated	Anodyne	 
CO[C@@H]1C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@H](C)[C@H]([C@H](C)O)OC1=O)[C@H]3[C@H](O)[C@@H](C)[C@@H]4O	ZINC000306146663	HD	Annotated	Anodyne	 
CO[C@@H]1C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@H](C)[C@H]([C@H](C)O)OC1=O)[C@H]3[C@H](O)[C@H](C)[C@@H]4O	ZINC000306146664	HD	Annotated	Anodyne	 
COS(=O)(=O)OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	ZINC000306146772	HD	Annotated	Mild	 
COS(=O)(=O)OC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	ZINC000306146773	HD	Annotated	Mild	 
COS(=O)(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	ZINC000306146774	HD	Annotated	Mild	 
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](O)[C@]21CO1	ZINC000031158196	HD	Annotated	Anodyne	 
CC(=O)OC[C@@]12[C@H](C[C@H](O)C[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O	ZINC000031168099	HD	Annotated	Anodyne	 
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C(=O)O	ZINC000031459242	HD	Annotated	Mild	in-vitro biogenic
C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H](n2cnc3ccccc3c2=O)C(=O)O1	ZINC000031500869	HD	Annotated	Anodyne	
COC1=CC[C@@H]2C[C@H]3O[C@H](OC)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000031544228	HD	Annotated	Mild	
COC(=O)C1(C(=O)OC)[C@H]2C(=O)[C@@H]3[C@H]([C@H]21)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000031719896	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)C[C@](O)(OCC)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1	ZINC000031870673	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(OCC)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1	ZINC000031870674	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1C(=O)C[C@](O)(OCC)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1	ZINC000031870675	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(OCC)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1	ZINC000031870676	HD	Annotated	Anodyne	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(/C=C3\NC(=O)NC3=O)cc2)cc1	ZINC000031871272	HD	Annotated	Mild	
O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C/c3ccc(Cl)cc3)cc2)N1	ZINC000031871287	HD	Annotated	Mild	
N#Cc1nc(CC[C@H](c2nc(C#N)c(N)o2)N2C(=O)c3ccccc3C2=O)oc1N	ZINC000031871510	HD	Annotated	Mild	
CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H]3C=C4CCCCC4=C[C@H]32)C[C@@H]1OC(C)=O	ZINC000031897263	HD	Annotated	Anodyne	
CC(=O)OC[C@H]1O[C@H](N2C(=O)NC(=O)[C@H]3C=C4CCCCC4=C[C@H]32)C[C@@H]1OC(C)=O	ZINC000031897266	HD	Annotated	Anodyne	
CC(=O)O[C@@]12O[C@@](C)([C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(c1ccccc1)C2=O	ZINC000031904780	HD	Annotated	Anodyne	
CC(=O)O[C@]12O[C@](C)([C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(c1ccccc1)C2=O	ZINC000031904781	HD	Annotated	Anodyne	
CC(C)(C)c1cc(C(C)(C)C)c(S[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	ZINC000031905034	HD	Annotated	Clean	 
CC(C)(C)c1cc(C(C)(C)C)c(S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	ZINC000031905035	HD	Annotated	Clean	 
Cc1cc(C)c2c(=O)n(C[C@@H](O)CN3CCN(c4ncccn4)CC3)sc2n1	ZINC000031905653	HD	Annotated	Anodyne	
Cc1cc(C)c2c(=O)n(C[C@H](O)CN3CCN(c4ncccn4)CC3)sc2n1	ZINC000031905654	HD	Annotated	Anodyne	
CC(=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O	ZINC000031938062	HD	Annotated	Mild	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]2[C@@H](N)C1=O	ZINC000031938063	HD	Annotated	Anodyne	 
CC(=O)C1=C(O)[C@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O	ZINC000031938065	HD	Annotated	Mild	 
N[C@@H]1C=C[C@H](NCCCNC[C@@H]2CCC[C@@H](CNCCCN[C@@H]3C=C[C@H](N)C3)C2)C1	ZINC000032061265	HD	Annotated	Anodyne	 
N[C@@H]1C=C[C@H](NCCCNC[C@@H]2CCC[C@H](CNCCCN[C@@H]3C=C[C@H](N)C3)C2)C1	ZINC000032061269	HD	Annotated	Anodyne	 
CC(=O)OCCOCN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O	ZINC000032067153	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C)C[C@@H](C3=CC(=O)OC3)O[C@@H]3CC(=O)[C@]4(CO4)[C@@]1(C)[C@H]32	ZINC000032298800	HD	Annotated	Anodyne	
CC(=O)O[C@H]1CC[C@@H]2[C@]3(C[C@@H](O)c4ccoc4)C(=O)OC[C@]2([C@H](O)C[C@H]3C)[C@@]12CO2	ZINC000032302223	HD	Annotated	Anodyne	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(Cl)c2)c1CN1CCCC1	ZINC000033296050	HD	Annotated	Reactive	 
COC(=O)C1=C(C)N/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O	ZINC000033344730	HD	Annotated	Mild	 
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccoc2)c1CSc1ccccc1	ZINC000033363258	HD	Annotated	Reactive	 
Cn1c(C(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)cc2sccc21	ZINC000033363592	HD	Annotated	Anodyne	
Cn1c(C(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)cc2sccc21	ZINC000033363593	HD	Annotated	Anodyne	
CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCC[C@@H]3CO)c(C#N)c21	ZINC000033487582	HD	Annotated	Mild	
CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCC[C@H]3CO)c(C#N)c21	ZINC000033487584	HD	Annotated	Mild	
O=C(O)CN1C(=O)/C(=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc21	ZINC000033570370	HD	Annotated	Anodyne	 
CN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(O)=NC1=S	ZINC000033682996	HD	Annotated	Clean	 
C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC	ZINC000033830110	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)(C(C)=O)[C@@]12C	ZINC000033832473	HD	Annotated	Anodyne	 
COC(=O)[C@]1(O)C[C@@]23CCC[N+]4([O-])CC[C@@]5(c6ccc7c(c6N[C@]15CC2)OCO7)[C@H]34	ZINC000033832629	HD	Annotated	Bother	in-vitro biogenic
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833024	HD	Annotated	Mild	in-vitro biogenic
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)(O)[C@@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000033833033	HD	Annotated	Mild	
COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@@H]5CC(=O)N2[C@H]1[C@@H]5[C@H]4CC3=O	ZINC000033833097	HD	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@@H]5CC(=O)N2[C@H]1[C@H]5[C@H]4CC3=O	ZINC000033833098	HD	Annotated	Anodyne	 
CC(=O)c1c(O)cc(C)c2c1Oc1c(c(CO)c(O)c3c1[C@@H](O)OC3=O)OC2=O	ZINC000033833586	HD	Annotated	Anodyne	in-vitro biogenic
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@]43O	ZINC000033903630	HD	Annotated	Anodyne	in-vitro biogenic
C[C@H](O)CC(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4	ZINC000033903658	HD	Annotated	Anodyne	
C[C@@H](O)CC(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4	ZINC000033903659	HD	Annotated	Anodyne	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1cccc([N+](=O)[O-])c1)n2Cc1ccccc1	ZINC000033909276	HD	Annotated	Mild	 
CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32	ZINC000033913769	HD	Annotated	Anodyne	in-vitro
CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000033943445	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@@H]1C	ZINC000033943446	HD	Annotated	Anodyne	
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C	ZINC000033943482	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)C/C=C/[C@@H]1C	ZINC000033943484	HD	Annotated	Anodyne	
C/C=C1\C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	ZINC000033954793	HD	Annotated	Mild	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	ZINC000033954918	HD	Annotated	Anodyne	 
C/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C	ZINC000033954978	HD	Annotated	Anodyne	
CCNC(=O)/N=c1/[nH]c2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-n3cccn3)c2[nH]1	ZINC000033988974	HD	Annotated	Anodyne	
CCCCc1c(O)n(CC2CCCCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090827	HD	Annotated	Anodyne	
C[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000034127177	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000034148681	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C	ZINC000034148683	HD	Annotated	Anodyne	 
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@@H]12	ZINC000034148724	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	ZINC000034148726	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@@H]12	ZINC000034148759	HD	Annotated	Mild	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	ZINC000034148761	HD	Annotated	Mild	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](OC)[C@H](C)COC(=O)C/C=C/[C@H]1C	ZINC000034148805	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)C/C=C\[C@H]1C	ZINC000034148806	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)C/C=C/[C@H]1C	ZINC000034148808	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000034148810	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@@H]1C	ZINC000034148812	HD	Annotated	Anodyne	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]21	ZINC000034148889	HD	Annotated	Mild	
CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000034148958	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H]1C	ZINC000034148960	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000034148962	HD	Annotated	Anodyne	
CO[C@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000034149024	HD	Annotated	Anodyne	 
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@@H]1C	ZINC000034149026	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000034149097	HD	Annotated	Anodyne	
CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C/[C@@H]1C	ZINC000034149099	HD	Annotated	Anodyne	
COc1cc2c(CCCCN=C(N)N)cnc(CCCN=C(N)N)c2cc1OC	ZINC000034167457	HD	Annotated	Mild	
C=C/C1=C/[C@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	ZINC000034167648	HD	Annotated	Mild	 
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34C(OC)=C(OC)C(=O)C[C@]32CCN4C)[C@@H]1OC	ZINC000034168047	HD	Annotated	Reactive	
COC(=O)[C@@H](c1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1[C@@H](C)O	ZINC000034172393	HD	Annotated	Anodyne	 
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000034224141	HD	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cnccn2)CC1	ZINC000034224142	HD	Annotated	Anodyne	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	ZINC000034270589	HD	Annotated	Mild	
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034327072	HD	Annotated	Mild	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2C=O)[C@@H]1O	ZINC000034345529	HD	Annotated	Mild	in-vitro biogenic
C=C(CCC=C(C)C)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	ZINC000034370167	HD	Annotated	Mild	
CS(=O)(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1	ZINC000034389723	HD	Annotated	Anodyne	
C[C@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCN)C[C@@H]12	ZINC000034392905	HD	Annotated	Anodyne	 
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCN)C[C@@H]12	ZINC000034392907	HD	Annotated	Anodyne	 
COc1cnc(OC)n2nc(NS(=O)(=O)c3ccccc3C(F)(F)F)nc12	ZINC000034567344	HD	Annotated	Anodyne	 
CC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	ZINC000034576118	HD	Annotated	Anodyne	in-vitro biogenic
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2C=O)[C@@H]1OC(C)=O	ZINC000034585040	HD	Annotated	Mild	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000034614181	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C12	ZINC000034636066	HD	Annotated	Mild	
CCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1	ZINC000034636396	HD	Annotated	Anodyne	
CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@H](C)C(=O)C=C[C@]12C	ZINC000034650810	HD	Annotated	Mild	
CC(=O)O[C@@H]1C[C@@H](O)[C@]2(C)OC[C@H](C)[C@H]3C(=O)C=C(C)[C@H]4[C@H](C[C@@]1(C)O)O[C@H]2[C@H]43	ZINC000034769084	HD	Annotated	Mild	
CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCO)cccc12	ZINC000034774030	HD	Annotated	Clean	
C#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1	ZINC000034775981	HD	Annotated	Mild	
C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@]3(C)COC(=O)C[C@]12CC(=O)[C@]3(C)O	ZINC000034826911	HD	Annotated	Anodyne	
CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1	ZINC000034842911	HD	Annotated	Anodyne	
O=C1COc2ccccc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1	ZINC000034843633	HD	Annotated	Anodyne	
C[C@@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O	ZINC000034858440	HD	Annotated	Anodyne	 
C[C@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O	ZINC000034858441	HD	Annotated	Anodyne	 
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(Br)c2)[nH]c1=O	ZINC000034987738	HD	Annotated	Anodyne	 
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2Br)[nH]c1=O	ZINC000034987849	HD	Annotated	Anodyne	 
O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC(=O)NC1CCCCC1	ZINC000003551456	HD	Annotated	Anodyne	 
O=C(NN1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc(Br)cc1	ZINC000003583977	HD	Annotated	Anodyne	 
CC(C)C(=O)Oc1ccc(-c2cn3c(O)c4ncn(COCCO)c4nc3n2)cc1	ZINC000003586091	HD	Annotated	Anodyne	
C[C@H](NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000003628182	HD	Annotated	Anodyne	
NC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	ZINC000003648866	HD	Annotated	Anodyne	 
COc1ccc(CCNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1OC	ZINC000003665109	HD	Annotated	Anodyne	 
CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@@H](CO)C5)c1c4n23	ZINC000003775614	HD	Annotated	Anodyne	
COc1ccc(C(=O)Nc2nnn[nH]2)c(OC(C)C)c1I	ZINC000003784294	HD	Annotated	Anodyne	
CN(c1ccc(C(=O)NC[C@@H]2CN(c3ccccc3)CCN2)cc1)S(C)(=O)=O	ZINC000003796626	HD	Annotated	Anodyne	
CN1Cc2cc(C(=O)N3CCN(c4ccncc4)CC3)ccc2N[C@H](CC(=O)O)C1=O	ZINC000003812600	HD	Annotated	Anodyne	
C[C@@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O	ZINC000003812692	HD	Annotated	Mild	
C[C@H]1C(CSc2ccc3c(c2)OCCC3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	ZINC000003824386	HD	Annotated	Anodyne	
CCNc1cccc(CNC(=O)c2ccc3c(c2)CN(C)C(=O)[C@H](CC(=O)O)N3)n1	ZINC000003827635	HD	Annotated	Anodyne	
COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1	ZINC000003842805	HD	Annotated	Anodyne	
CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN(C)C)-c3ccccc3-n(c1=O)c24	ZINC000003842820	HD	Annotated	Anodyne	
CC1=N[C@H](CC2=NCC(CCC(=O)O)=C2CC(=O)O)C(CCC(=O)O)=C1CC(=O)O	ZINC000003872322	HD	Annotated	Anodyne	in-vivo
CC1=N[C@@H](CC2=NCC(CCC(=O)O)=C2CC(=O)O)C(CCC(=O)O)=C1CC(=O)O	ZINC000003872323	HD	Annotated	Anodyne	in-vitro
Cc1cc2c(c3oc([C@](O)(CO)[C@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	ZINC000003920456	HD	Annotated	Clean	
CCOC(=O)/N=N/c1c(C)c(O)c2c(c1O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21	ZINC000003924873	HD	Annotated	Clean	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(C)c3ccccn3)S[C@H]12	ZINC000003927522	HD	Annotated	Anodyne	
C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	ZINC000003929540	HD	Annotated	Mild	 
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC	ZINC000003933033	HD	Annotated	Anodyne	
Cc1cc2c(cc1C)[n+]([O-])c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c(C#N)[n+]2[O-]	ZINC000003933042	HD	Annotated	Mild	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)on2)[C@H](O)[C@@H]1O	ZINC000003938786	HD	Annotated	Anodyne	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)no2)[C@H](O)[C@@H]1O	ZINC000003938787	HD	Annotated	Anodyne	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nc(-c3ccccc3)no2)[C@H](O)[C@@H]1O	ZINC000003938791	HD	Annotated	Anodyne	
CC1(C)OC[C@@H]([C@H]2O[C@H](On3nnc4ccc(Cl)cc43)[C@@H]3OC(C)(C)O[C@H]23)O1	ZINC000003954564	HD	Annotated	Anodyne	
CC[C@@H]1CCCCN1CCCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O	ZINC000003957880	HD	Annotated	Anodyne	 
CC[C@H]1CCCCN1CCCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O	ZINC000003957882	HD	Annotated	Anodyne	 
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCOCC2)C[C@H]1C	ZINC000003959031	HD	Annotated	Anodyne	 
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCOCC2)C[C@@H]1C	ZINC000003959032	HD	Annotated	Anodyne	 
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)n1	ZINC000003959423	HD	Annotated	Anodyne	
O=C(O)C[C@H](NC(=O)[C@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cccnc1	ZINC000003963431	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC[C@@H](O)CC3)[C@H](C)[C@H]12	ZINC000003975626	HD	Annotated	Anodyne	
CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	ZINC000003976913	HD	Annotated	Anodyne	in-vivo
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1	ZINC000003986750	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccns4)C3)[C@H](C)[C@H]12	ZINC000003990788	HD	Annotated	Anodyne	
CN(C)C(=O)CN(C)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1	ZINC000003991482	HD	Annotated	Anodyne	
CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@H](OCC)O1	ZINC000035032729	HD	Annotated	Anodyne	
CCO[C@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@H](OCC)O1	ZINC000035032733	HD	Annotated	Anodyne	
Cc1ccc2c(n1)N(CCN1CCOCC1)C[C@H](C(=O)NC1CCC(C)CC1)[C@@H]2O	ZINC000035050269	HD	Annotated	Anodyne	
Cc1ccc2c(n1)N(CCN1CCOCC1)C[C@@H](C(=O)NC1CCC(C)CC1)[C@@H]2O	ZINC000035050270	HD	Annotated	Anodyne	
C=C[C@]1(C)[C@@H](C(=C)C=O)[C@@H](OC(=O)[C@@](C)(O)CC)[C@@H]2C(=C)C(=O)O[C@H]1[C@H]2OC(C)=O	ZINC000035086405	HD	Annotated	Reactive	
C=C[C@]1(C)[C@@H](C(=C)C=O)[C@@H](OC(=O)[C@](C)(O)CC)[C@@H]2C(=C)C(=O)O[C@H]1[C@H]2OC(C)=O	ZINC000035086407	HD	Annotated	Reactive	
C=C[C@]1(C)[C@@H](C(=C)C=O)[C@@H](OC(=O)C(C)(C)O)[C@@H]2C(=C)C(=O)O[C@H]1[C@H]2OC(C)=O	ZINC000035086409	HD	Annotated	Reactive	
COC(=O)[C@@H]1C[C@@]23C(=O)[C@H]4[C@H](C)CN5C[C@@H](CCC6=C2[C@@H]1CC6)[C@]3(CO)[C@@H](O)[C@@H]45	ZINC000035241907	HD	Annotated	Anodyne	
CC1=C[C@H](O)[C@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	ZINC000035270715	HD	Annotated	Anodyne	 
C=C[C@](C)(CC/C=C(\C)[C@@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035271457	HD	Annotated	Mild	
C=C[C@](C)(CC/C=C(\C)[C@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035271459	HD	Annotated	Mild	
C=C[C@@](C)(CC/C=C(\C)[C@@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035271463	HD	Annotated	Mild	
C=C[C@@](C)(CC/C=C(\C)[C@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035271466	HD	Annotated	Mild	
O=C(C[C@@H]1COCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2	ZINC000035273941	HD	Annotated	Anodyne	
O=C(C[C@H]1COCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2	ZINC000035273947	HD	Annotated	Anodyne	
CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1	ZINC000035311466	HD	Annotated	Anodyne	 
COC(=O)Cc1cc(O)n2nc(NCc3cc(Br)ccc3OC)nc2n1	ZINC000035562366	HD	Annotated	Anodyne	 
O=C1C=C2C([C@@H]3CC4=CC(=O)O[C@@]45C[C@@H]3N3CCC[C@@H]35)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31	ZINC000035826831	HD	Annotated	Anodyne	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1	ZINC000035860287	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1	ZINC000035879179	HD	Annotated	Anodyne	
CNc1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C	ZINC000035879226	HD	Annotated	Anodyne	
CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O	ZINC000035968242	HD	Annotated	Mild	
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@H]43)[C@@]12C	ZINC000035968342	HD	Annotated	Anodyne	
Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(N)nc2n(C)c1=O	ZINC000035983869	HD	Annotated	Anodyne	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C)CC3)c21	ZINC000036066153	HD	Annotated	Anodyne	 
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C)CC3)c21	ZINC000036067277	HD	Annotated	Anodyne	 
CCCN1CCN(C)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000036093090	HD	Annotated	Anodyne	
COc1c(N2C[C@H]3NCCC[C@@H]3C2)c(F)cc2c1N(C1CC1)C[C@@H](C(=O)O)C2=O	ZINC000036126626	HD	Annotated	Anodyne	
COC(=O)C(Cc1ccncc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC	ZINC000036179150	HD	Annotated	Anodyne	
COC(=O)CCCC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC	ZINC000036179188	HD	Annotated	Anodyne	
CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	ZINC000036215553	HD	Annotated	Mild	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	ZINC000036215555	HD	Annotated	Mild	
CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314	ZINC000036221941	HD	Annotated	Bother	
O=C(O)C[C@H](Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2	ZINC000036269241	HD	Annotated	Anodyne	
O=C(O)C[C@@H](Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2	ZINC000036269246	HD	Annotated	Anodyne	
O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])c1)Nc1ccncc1	ZINC000036338526	HD	Annotated	Bother	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(=C)[C@H]21	ZINC000036374454	HD	Annotated	Mild	
C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O	ZINC000036374456	HD	Annotated	Mild	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCNCC1)C(=O)OC(C)(C)C	ZINC000036378353	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@]13CCN(C)CC4=CCO[C@@H]5CC(=O)N2[C@@H]1[C@@H]5[C@H]4CC3=O	ZINC000036378856	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@@H]5CC(=O)N2[C@@H]1[C@@H]5[C@H]4CC3=O	ZINC000036378857	HD	Annotated	Anodyne	 
CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1CC2	ZINC000036379119	HD	Annotated	Anodyne	 
CCN(CC)C(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000036380532	HD	Annotated	Clean	
O=C(OCCF)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000036380534	HD	Annotated	Clean	
C#CCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(C)c1ccccc13	ZINC000036381560	HD	Annotated	Mild	
COC(=O)[C@H]1C[C@@]23C(=NN=C(SC)[C@@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000036381845	HD	Annotated	Clean	
C[C@@H]1NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]2(O3)[C@H]1OC(=O)c1ccccc1Br	ZINC000036383045	HD	Annotated	Anodyne	 
C[C@H](NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	ZINC000036384085	HD	Annotated	Anodyne	 
COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O	ZINC000036384240	HD	Annotated	Anodyne	 
COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O	ZINC000036384241	HD	Annotated	Anodyne	 
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@@H]12	ZINC000036387017	HD	Annotated	Reactive	
CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccon2)CC1	ZINC000036387776	HD	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C	ZINC000036388995	HD	Annotated	Anodyne	 
C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccccc2)c1	ZINC000036401969	HD	Annotated	Anodyne	in-man
C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccccc2)c1	ZINC000036401970	HD	Annotated	Anodyne	in-man
COC(=O)[C@H]1[C@@H](C)OC[C@H]2[C@@H]3N(C(C)=O)c4c(O)cccc4[C@@]34CCN(C)[C@H]4C[C@H]21	ZINC000036443986	HD	Annotated	Anodyne	
Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1	ZINC000036470803	HD	Annotated	Reactive	 
COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O	ZINC000036966107	HD	Annotated	Mild	 
CC(C)(C)OC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377795119	HD	Annotated	Bother	
CCN(CC)C(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377797416	HD	Annotated	Bother	
CN(C)CCOc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O	ZINC000377797807	HD	Annotated	Anodyne	
CN(C(=O)c1ccccc1)c1cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000377806642	HD	Annotated	Bother	
CNc1ccc(C(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000377812591	HD	Annotated	Reactive	
CCOC(=O)N1C[C@@H](C)N([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1C	ZINC000377812593	HD	Annotated	Bother	
CCOC(=O)N1C[C@H](C)N([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1C	ZINC000377812594	HD	Annotated	Bother	
CCOC(=O)N1C[C@H](C)N([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C	ZINC000377812595	HD	Annotated	Bother	
CCOC(=O)N1C[C@@H](C)N([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C	ZINC000377812596	HD	Annotated	Bother	
C=CCOC(=O)N1CCCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377815833	HD	Annotated	Mild	
O=C(OCCF)N1CCCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377815890	HD	Annotated	Bother	
CN(C)[N+](=O)NOc1cc(OC(=O)c2ccc(N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000377815892	HD	Annotated	Reactive	
CCOC(=O)N1CCCN([N+](=O)NOc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377837506	HD	Annotated	Bother	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1/C=c1\nc(O)c(=C)nc1O	ZINC000377853428	HD	Annotated	Mild	
COC(=O)[C@@H]1C[C@@]23C(=NN=C(SC)[C@@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000038142318	HD	Annotated	Clean	
COC(=O)[C@@H]1C[C@@]23C(=NN=C(SC)[C@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000038142319	HD	Annotated	Clean	
COC(=O)[C@H]1C[C@@]23C(=NN=C(SC)[C@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000038142320	HD	Annotated	Clean	
CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000038215737	HD	Annotated	Clean	
C[C@H]1O[C@@H](O[C@]23C(=Cc4c(Cl)cc(CC#N)cc42)C=C[C@@H]3O)[C@H](O)C(=O)[C@@]1(C)O	ZINC000038225712	HD	Annotated	Mild	
C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(O)C1=O	ZINC000038231772	HD	Annotated	Mild	in-vitro biogenic
CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]21	ZINC000038246293	HD	Annotated	Mild	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnnn4)cc3)c(F)c2)C(=O)O1	ZINC000038268503	HD	Annotated	Anodyne	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000038308782	HD	Annotated	Mild	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000038308783	HD	Annotated	Mild	
CC/C=C\[C@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000038321321	HD	Annotated	Mild	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@]1(C[C@H](OC(C)=O)c1ccoc1)[C@H](O)OC[C@]342	ZINC000038321921	HD	Annotated	Mild	
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5cncn5)OC4=O)cc3F)cn2)n1	ZINC000038359541	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc([C@H]3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F	ZINC000038388845	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc([C@@H]3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F	ZINC000038388846	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc([C@@H]3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F	ZINC000038389170	HD	Annotated	Anodyne	
CN1CCN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@@H](C2CCCC2)C3)CC1	ZINC000038397218	HD	Annotated	Anodyne	in-vivo
O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(N2C=CS(=O)(=O)CC2)cc1	ZINC000038412321	HD	Annotated	Anodyne	
O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F	ZINC000038412351	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1	ZINC000038479547	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c([C@@H]3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1	ZINC000038479548	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1C=O)OC3=O	ZINC000038797446	HD	Annotated	Mild	
CCCCCC[C@@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@@]13O[C@@H]1[C@H](O)[C@@]1(CO1)[C@@]23C	ZINC000038839292	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)O)[C@@]12C	ZINC000038839293	HD	Annotated	Anodyne	 
COC(=O)[C@]12CC[C@@]3(C1)[C@@H](O)CCN1CC[C@@]4(c5cccc(OC)c5N[C@]24O)[C@@H]13	ZINC000038861077	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@@H](O)[C@](C)(O)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C	ZINC000038898684	HD	Annotated	Mild	
COC[C@@]1(O)CC[C@@H]2C1=C[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)C[C@H](O)[C@@H]2C	ZINC000039064531	HD	Annotated	Mild	
C[C@@H]1c2[nH]c(=O)c(C[S@](C)=O)nc2C2=C(CCC2=O)[C@]12C(=O)N(C)c1ccccc12	ZINC000039144105	HD	Annotated	Mild	 
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000039180911	HD	Annotated	Mild	
CC(=O)O[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1C4=O	ZINC000039181514	HD	Annotated	Anodyne	
C[C@H](O)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4	ZINC000039204326	HD	Annotated	Anodyne	 
COC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1c1nccc(Oc2cccc(C)c2)n1	ZINC000039300717	HD	Annotated	Anodyne	
COC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN1c1nccc(Oc2cccc(C)c2)n1	ZINC000039300718	HD	Annotated	Anodyne	
CN1CCN(C2=Nc3cc(I)ccc3N=C3NN(C)C=C32)CC1	ZINC000039336553	HD	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	ZINC000039432628	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)CO[C@H](OC(C)=O)[C@H]21)COC3=O	ZINC000039596459	HD	Annotated	Mild	in-vitro biogenic
COc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000004005872	HD	Annotated	Anodyne	 
COc1ccc(C(=O)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	ZINC000004005873	HD	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1	ZINC000004033659	HD	Annotated	Anodyne	 
CCOc1ccc(-n2c(=O)cc(N3CCN(C(=O)c4ccco4)CC3)[nH]c2=O)cc1	ZINC000004033663	HD	Annotated	Anodyne	 
Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NCCCN3CCCCC3)sc2n1	ZINC000004035186	HD	Annotated	Anodyne	
Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NCCCN3CCCCC3)sc2n1	ZINC000004035187	HD	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	ZINC000004040871	HD	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	ZINC000004040873	HD	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004049202	HD	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004049203	HD	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004049204	HD	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)c(OC)c1OC	ZINC000004049205	HD	Annotated	Anodyne	
COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	ZINC000004049218	HD	Annotated	Bother	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	ZINC000004049219	HD	Annotated	Bother	
COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	ZINC000004049220	HD	Annotated	Bother	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	ZINC000004049221	HD	Annotated	Bother	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c(OC)c1	ZINC000004081079	HD	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c(OC)c1	ZINC000004081081	HD	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c(OC)c1	ZINC000004081083	HD	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c(OC)c1	ZINC000004081084	HD	Annotated	Anodyne	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	ZINC000004097214	HD	Annotated	Anodyne	in-vitro
C=C1[C@@H]2CC[C@@H]3[C@@H](OC(=O)CC)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	ZINC000004097875	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1C=O)OC3=O	ZINC000004097907	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@]1(CO1)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]21O	ZINC000004098088	HD	Annotated	Mild	in-vitro biogenic
C=C/C1=C/[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	ZINC000004098640	HD	Annotated	Mild	in-vitro biogenic
O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2	ZINC000004110445	HD	Annotated	Anodyne	 
CN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	ZINC000004110519	HD	Annotated	Anodyne	 
CC[C@@](C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)C[C@H]1NC(=O)NC1=O	ZINC000004128396	HD	Annotated	Anodyne	 
CC[C@](C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)C[C@H]1NC(=O)NC1=O	ZINC000004128399	HD	Annotated	Anodyne	 
CC[C@@](C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)C[C@@H]1NC(=O)NC1=O	ZINC000004128400	HD	Annotated	Anodyne	 
CC[C@](C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)C[C@@H]1NC(=O)NC1=O	ZINC000004128403	HD	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000004128968	HD	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2	ZINC000004128969	HD	Annotated	Anodyne	 
Cc1nc(SCC(=O)Nc2ccc(F)cc2F)c2c(=O)n(C)c(=O)n(C)c2n1	ZINC000004138781	HD	Annotated	Anodyne	 
Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3cccs3)nc2n(C)c1=O	ZINC000004139182	HD	Annotated	Anodyne	 
COc1ccc([N+](=O)[O-])c(NC(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1	ZINC000004177394	HD	Annotated	Bother	 
COc1ccc([N+](=O)[O-])c(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1	ZINC000004177399	HD	Annotated	Bother	 
COc1ccc(N2CCN(C(=O)CCCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)cc1	ZINC000004192374	HD	Annotated	Clean	 
COc1ccc(N2CCN(C(=O)CCCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)CC2)cc1	ZINC000004192375	HD	Annotated	Clean	 
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21	ZINC000004238282	HD	Annotated	Anodyne	 
O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1	ZINC000004238375	HD	Annotated	Anodyne	 
COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCN(C)CC3)nc21	ZINC000004238390	HD	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004238463	HD	Annotated	Mild	 
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1	ZINC000004238534	HD	Annotated	Anodyne	 
COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21	ZINC000004238559	HD	Annotated	Anodyne	 
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21	ZINC000004238703	HD	Annotated	Anodyne	 
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)cc1	ZINC000004238877	HD	Annotated	Anodyne	 
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004238991	HD	Annotated	Mild	 
COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(N3CCOCC3)nc21	ZINC000004239091	HD	Annotated	Anodyne	 
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCN(C)CC3)nc21	ZINC000004239120	HD	Annotated	Anodyne	 
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296224	HD	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296225	HD	Annotated	Anodyne	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296227	HD	Annotated	Anodyne	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1	ZINC000004296228	HD	Annotated	Anodyne	
CCCCCCC1=Cc2c/c(=C3/NN/C(=C4/C=CC=CC4=O)O3)c(=O)oc2=CC1=O	ZINC000004337900	HD	Annotated	Mild	
O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NC[C@@H]1CCCO1	ZINC000004354393	HD	Annotated	Anodyne	 
O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NC[C@H]1CCCO1	ZINC000004354404	HD	Annotated	Anodyne	 
Cc1ccc(NC(=O)c2cnc(SCC(=O)N3CCOCC3)n(C)c2=O)cc1	ZINC000004376196	HD	Annotated	Anodyne	 
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)cc4)C3)[C@H](C)[C@H]12	ZINC000004394069	HD	Annotated	Anodyne	
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCOCC3)c21	ZINC000004436450	HD	Annotated	Anodyne	 
COc1ccc(N2NC(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	ZINC000040379418	HD	Annotated	Mild	
COc1ccc(N2NC(=O)N[C@@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	ZINC000040379419	HD	Annotated	Mild	
CC/C=C\[C@H](O)CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000040379868	HD	Annotated	Mild	
CCCNC(=S)SCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040379879	HD	Annotated	Anodyne	
CCCNC(=S)SCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040379880	HD	Annotated	Anodyne	
CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000040380599	HD	Annotated	Clean	
Cn1c(C(=O)NCCCc2c[nH]c(N)n2)nc(Br)c1Br	ZINC000040395130	HD	Annotated	Anodyne	
CC(=O)NCC(=O)CN1CCN(CCc2ccc(-c3ncsc3N)cc2)CC1	ZINC000040395780	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)(C(C)=O)[C@@]12C	ZINC000040401256	HD	Annotated	Anodyne	 
CC/C=C\[C@@H]1O[C@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000040402216	HD	Annotated	Mild	
COc1cccc(CC(=O)N[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]32)c1	ZINC000040405492	HD	Annotated	Anodyne	
CC(CO)(CO)NC[C@H](O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12	ZINC000040410526	HD	Annotated	Bother	
CC(CO)(CO)NC[C@@H](O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12	ZINC000040410529	HD	Annotated	Bother	
CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1	ZINC000040412481	HD	Annotated	Mild	
CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1	ZINC000040412484	HD	Annotated	Mild	
CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@]12C=C(C)C(=O)O2	ZINC000040414428	HD	Annotated	Mild	in-vitro biogenic
Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3cccs3)CC2)s1	ZINC000040420659	HD	Annotated	Bother	
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1	ZINC000040421023	HD	Annotated	Mild	
O=C1c2cccc3c2[C@@]2(Oc4ccc(O)c5c4[C@](O3)(O2)[C@@H]2O[C@@H]2[C@@H]5O)[C@@H]2CCC[C@@]12O	ZINC000040423524	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C(=O)[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12C(=O)O3	ZINC000040423595	HD	Annotated	Anodyne	
CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCNCC2)o1	ZINC000040423928	HD	Annotated	Anodyne	
CC(C)Nc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCNCC2)o1	ZINC000040424040	HD	Annotated	Anodyne	
COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2	ZINC000040424061	HD	Annotated	Mild	
CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O	ZINC000040424669	HD	Annotated	Anodyne	
O=C1CN(CCCc2ncc[nH]2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	ZINC000040424770	HD	Annotated	Mild	
O=C1CN(CCCc2ncc[nH]2)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	ZINC000040424772	HD	Annotated	Mild	
CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@@H]24	ZINC000040430605	HD	Annotated	Anodyne	in-vitro
C=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1ccc(OC)c(OC)c1	ZINC000040430815	HD	Annotated	Anodyne	
CC(F)(F)c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2	ZINC000040431201	HD	Annotated	Anodyne	
CC(F)(F)c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N[C@@H](Cc1ccccc1)N2	ZINC000040431203	HD	Annotated	Anodyne	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12	ZINC000040447796	HD	Annotated	Mild	 
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNc4ccccc4)C3)[C@H](C)[C@H]12	ZINC000040465800	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COc4ccccc4)C3)[C@H](C)[C@H]12	ZINC000040465858	HD	Annotated	Anodyne	
Cc1c(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	ZINC000040466078	HD	Annotated	Mild	
Cc1c(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	ZINC000040466080	HD	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4cccc(CN)c4)C3)[C@H](C)[C@H]12	ZINC000040504891	HD	Annotated	Anodyne	
CNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)o1	ZINC000040505964	HD	Annotated	Anodyne	
N[C@@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@H]1OCSc1ccnc2cc(C(F)(F)F)ccc12	ZINC000040548221	HD	Annotated	Anodyne	
N[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1OCSc1ccnc2cc(C(F)(F)F)ccc12	ZINC000040548223	HD	Annotated	Anodyne	
C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1	ZINC000040556695	HD	Annotated	Mild	
CC(C)NC(=O)N1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cn2)CC1	ZINC000040563975	HD	Annotated	Bother	
O=C(NC[C@H]1CN(c2ccc([C@H]3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F	ZINC000040565747	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000040566918	HD	Annotated	Clean	
CN1CCC(NC(=O)c2cn3ccnc3c(N3CCN(c4ccccn4)CC3)n2)CC1	ZINC000040567000	HD	Annotated	Anodyne	
CCN(CC)C(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000040567198	HD	Annotated	Clean	
O=C1O[C@@H](C/N=C/NN[N+](=O)[O-])CN1c1ccc(N2Cc3cccnc3C2)c(F)c1	ZINC000040567228	HD	Annotated	Mild	
C[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)[C@H]1C(=O)COC[C@@H]1N2	ZINC000040576065	HD	Annotated	Anodyne	
C[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)[C@@H]1C(=O)COC[C@@H]1N2	ZINC000040576067	HD	Annotated	Anodyne	
C[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)[C@H]1C(=O)COC[C@H]1N2	ZINC000040576068	HD	Annotated	Anodyne	
C[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)[C@@H]1C(=O)COC[C@H]1N2	ZINC000040576070	HD	Annotated	Anodyne	
COc1cc(C)cc(OC)c1OC(=O)[C@@H](CCS(C)(=O)=O)N1CCOCC1	ZINC000040617425	HD	Annotated	Anodyne	
COc1cc(C)cc(OC)c1OC(=O)[C@H](CCS(C)(=O)=O)N1CCOCC1	ZINC000040617427	HD	Annotated	Anodyne	
C[C@@H]1CC/C(=N/Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	ZINC000040631614	HD	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	ZINC000040631616	HD	Annotated	Mild	
CCN(CC)C(=O)C[C@@H](C(=O)Oc1c(OC)cc(C)cc1OC)N1CCOCC1	ZINC000040631888	HD	Annotated	Anodyne	
CCN(CC)C(=O)C[C@H](C(=O)Oc1c(OC)cc(C)cc1OC)N1CCOCC1	ZINC000040631890	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4ccccc4)C3)[C@H](C)[C@H]12	ZINC000040632306	HD	Annotated	Anodyne	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	ZINC000040651547	HD	Annotated	Mild	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	ZINC000040651549	HD	Annotated	Mild	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	ZINC000040651551	HD	Annotated	Anodyne	 
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	ZINC000040651553	HD	Annotated	Anodyne	 
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)CCNC(=O)OC(C)(C)C	ZINC000040720106	HD	Annotated	Mild	
O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F	ZINC000040762471	HD	Annotated	Anodyne	
O=C1O[C@@H](C/N=C/NN[N+](=O)[O-])CN1c1ccc(-n2cc3cccnc3c2)c(F)c1	ZINC000040764180	HD	Annotated	Mild	
C/C=C(\C=C(C)\C=C\C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	ZINC000040771761	HD	Annotated	Mild	
CCOC(=S)/C=N\Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	ZINC000040791246	HD	Annotated	Mild	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4ccc(CN)cc4)C3)[C@H](C)[C@H]12	ZINC000040791399	HD	Annotated	Anodyne	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)s4)C3)[C@H](C)[C@H]12	ZINC000040800934	HD	Annotated	Anodyne	
COCCN(CCOC)[C@H](CC(=O)OC)C(=O)Oc1c(OC)cc(C)cc1OC	ZINC000040812882	HD	Annotated	Anodyne	
COCCN(CCOC)[C@@H](CC(=O)OC)C(=O)Oc1c(OC)cc(C)cc1OC	ZINC000040812884	HD	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@]21CO1	ZINC000040822183	HD	Annotated	Mild	 
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@]21CO1	ZINC000040822186	HD	Annotated	Mild	 
COCCOCCOc1c(O)ccc(C(=O)Oc2cc(C(=O)O)cc(O)c2O)c1O	ZINC000040833909	HD	Annotated	Clean	
O=C1Nc2ccccc2O/C1=C\c1ccc(/C=C/C(=O)N2CCN(CCO)CC2)o1	ZINC000040846494	HD	Annotated	Anodyne	
Cc1ccc(N2NC(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	ZINC000040848337	HD	Annotated	Mild	
Cc1ccc(N2NC(=O)N[C@@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	ZINC000040848338	HD	Annotated	Mild	
CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000040848418	HD	Annotated	Clean	
COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(/C=C/CO)=C3)C(=O)[C@@]2(C)O)c(O)c1	ZINC000040863584	HD	Annotated	Mild	
CC(=O)[C@@](C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@H]12	ZINC000040866001	HD	Annotated	Mild	
CC(=O)[C@](C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@H]12	ZINC000040866003	HD	Annotated	Mild	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(/C=N/NC4=NCCN4)ccc3oc2c1	ZINC000040867354	HD	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@H]12	ZINC000040872950	HD	Annotated	Mild	
CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(N)cc2)S(=O)(=O)N1C	ZINC000040876003	HD	Annotated	Anodyne	
CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(N)cc2)S(=O)(=O)N1C	ZINC000040876005	HD	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1[C@@]2(O)OC(=O)C(C)=C2C[C@]2(C)[C@@H](C)[C@@H](OC(C)=O)C[C@H]3O[C@@]312	ZINC000040876289	HD	Annotated	Anodyne	in-vitro biogenic
CNc1scnc1-c1ccc(CCN2CCN(CC(=O)CNC(C)=O)CC2)cc1	ZINC000040891712	HD	Annotated	Anodyne	
CC(=O)NCC(=O)CN1CCN(CCc2ccc(-c3nc(C)sc3N)cc2)CC1	ZINC000040891713	HD	Annotated	Anodyne	
CC(=O)NCC(=O)CN1CCN(CCc2ccc(-c3ncsc3O)cc2)CC1	ZINC000040891714	HD	Annotated	Anodyne	
CC(=O)O[C@H](c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)cn1CCO	ZINC000040891746	HD	Annotated	Anodyne	
CC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)cn1CCO	ZINC000040891747	HD	Annotated	Anodyne	
N[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F	ZINC000040891790	HD	Annotated	Anodyne	
Cc1cc(F)ccc1NCc1cc(C(=O)N2CC[C@H](O)C2)cc(N2CC[C@H](O)C2)n1	ZINC000040892087	HD	Annotated	Anodyne	
Cc1cc(F)ccc1NCc1cc(C(=O)N2CC[C@H](O)C2)cc(N2CC[C@@H](O)C2)n1	ZINC000040892089	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1CO[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H]1O	ZINC000040892276	HD	Annotated	Anodyne	
Cn1c(Cc2nc(-c3cnccn3)no2)nnc1Sc1ncc([N+](=O)[O-])s1	ZINC000040893772	HD	Annotated	Clean	
CC(C)(C)OC(=O)NCCNc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	ZINC000040901229	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)NCCNc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	ZINC000040901232	HD	Annotated	Anodyne	
CC(=O)NCC(=O)CN1CCN(CCc2ccc(-c3ncsc3C)cc2)CC1	ZINC000040913982	HD	Annotated	Anodyne	
CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(/C=C/C=C/C(C)=O)=C(C)C2=O)[C@H]1O	ZINC000040915158	HD	Annotated	Mild	
CC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040917652	HD	Annotated	Anodyne	 
CC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040917653	HD	Annotated	Anodyne	 
CC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040917654	HD	Annotated	Anodyne	
CC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	ZINC000040917655	HD	Annotated	Anodyne	
CNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(OC(F)(F)F)cc21	ZINC000040918763	HD	Annotated	Mild	
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNCCOC)nn2)O1	ZINC000040919041	HD	Annotated	Mild	
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1	ZINC000040919133	HD	Annotated	Mild	
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCOCC3)nn2)O1	ZINC000040934247	HD	Annotated	Mild	
CC(C)(C)c1ccc(S(=O)(=O)CC(=O)/N=c2/scc(CC(=O)O)n2O)cc1	ZINC000040935539	HD	Annotated	Anodyne	
O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccc3ccccc3c2)n1O	ZINC000040935939	HD	Annotated	Anodyne	
CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1	ZINC000040936645	HD	Annotated	Mild	
CN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1	ZINC000040937756	HD	Annotated	Mild	
O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(I)cc1	ZINC000040949562	HD	Annotated	Reactive	
CO[C@@]1(C(=O)c2ccccc2)N=C(O)[C@]2(OC(CN3CCCCC3)=C(C)C2=O)[C@H]1O	ZINC000040949875	HD	Annotated	Mild	
CC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]2([C@@H](O)O3)[C@H]1O	ZINC000040950454	HD	Annotated	Anodyne	
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(C[C@](OC)(C(=O)c3ccccc3)NC2=O)O1	ZINC000040951738	HD	Annotated	Mild	
CN1CCN(c2ccc(-c3c4c(N)ncnc4nc4nc(S)[nH]c(=O)c34)cc2)CC1	ZINC000040953061	HD	Annotated	Bother	
CCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C	ZINC000040953128	HD	Annotated	Anodyne	
CCN(CC)CCN1CC(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040954624	HD	Annotated	Mild	
CCN(CC)CCN1CC(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040954626	HD	Annotated	Mild	
CC(C)OCCCNc1nc(OCCCCNC(=N)N)cc(OCCN(C)C)n1	ZINC000040955146	HD	Annotated	Anodyne	
COCCOCCOC(=O)c1cc(O)c(O)c(OC(=O)c2ccc(O)c(O)c2O)c1	ZINC000040973351	HD	Annotated	Clean	
CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3OC[C@H]2[C@@]1(O)[C@H]3OC(C)=O	ZINC000040973917	HD	Annotated	Anodyne	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cccc(/C=N\NC4=NCCN4)c3oc2c1	ZINC000040974399	HD	Annotated	Mild	
CC(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000040974458	HD	Annotated	Anodyne	
CCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000040974523	HD	Annotated	Anodyne	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3ccc(/C=N/NC4=NCCN4)cc3oc2c1	ZINC000040976598	HD	Annotated	Mild	
COCCOCCOc1c(C(=O)Oc2cc(C(=O)O)cc(O)c2O)ccc(O)c1O	ZINC000040976779	HD	Annotated	Clean	
CC[N+]1([O-])C[C@]2(C)CC[C@H](OC)[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]41	ZINC000042852781	HD	Annotated	Bother	
C=CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12	ZINC000042924261	HD	Annotated	Mild	
C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H](n2cnc3ccccc3c2=O)C(=O)O1	ZINC000042989972	HD	Annotated	Anodyne	 
CC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1	ZINC000043010357	HD	Annotated	Anodyne	
C#CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000043015817	HD	Annotated	Mild	
CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12	ZINC000043017987	HD	Annotated	Mild	
O=S(=O)(Cc1nnc(S)s1)c1c[nH]cc1S(=O)(=O)c1ccccc1	ZINC000043018117	HD	Annotated	Anodyne	
COc1c([C@]2(O)COc3cc(O)cc(O)c3C2=O)ccc2c1C=C[C@](C)(CO)O2	ZINC000043019421	HD	Annotated	Anodyne	
CO/N=C(\N)c1cc(OCCCCCOc2ccnc(/C(N)=N/OC)c2)ccn1	ZINC000043019880	HD	Annotated	Mild	
CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCO)CC3)oc(=O)c12	ZINC000043022725	HD	Annotated	Anodyne	
COCCCn1c(CN2C(=O)/C(=N/OCC(N)=O)c3ccccc32)nc2ccccc21	ZINC000043023042	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)n2N)cc1	ZINC000043023716	HD	Annotated	Anodyne	
O=C(OCCF)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000043023884	HD	Annotated	Clean	
O=C1N=C(O)/C(=C/[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1	ZINC000043059703	HD	Annotated	Anodyne	
CCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1	ZINC000043059942	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3c(C#N)c(N)[n+]4nc(S)n(C)c4c3C#N)cc2)CC1	ZINC000043065562	HD	Annotated	Mild	
CS(=O)(=O)Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O	ZINC000043076203	HD	Annotated	Mild	
CO/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N\OC)cn2)nc1	ZINC000043077725	HD	Annotated	Mild	
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O	ZINC000043198493	HD	Annotated	Anodyne	
CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@](C)(O)c3cccc(OC)c3)nc21	ZINC000043202182	HD	Annotated	Mild	
CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)c3cccc(OC)c3)nc21	ZINC000043202183	HD	Annotated	Mild	
CNC(=O)c1c(N)n(C2CCCCC2)c2nc(C#C[C@](C)(O)COC)ccc2c1=O	ZINC000043202186	HD	Annotated	Mild	
CNC(=O)c1c(N)n(C2CCCCC2)c2nc(C#C[C@@](C)(O)COC)ccc2c1=O	ZINC000043202187	HD	Annotated	Mild	
Nc1cc(Cn2c(C(=O)O)c(N3CCNS3(=O)=O)c3cc(Cl)ccc32)ccn1	ZINC000043204832	HD	Annotated	Anodyne	
C[C@H](O)[C@H](O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12	ZINC000043509797	HD	Annotated	Anodyne	 
C[C@H](O)[C@@H](O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12	ZINC000043509803	HD	Annotated	Anodyne	 
OC[C@@H](O)[C@@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000043663992	HD	Annotated	Mild	
OC[C@@H](O)[C@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000043663997	HD	Annotated	Mild	
NC(=O)CN(CC(N)=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	ZINC000044086653	HD	Annotated	Reactive	
COc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC	ZINC000044091375	HD	Annotated	Mild	
COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@H]5CC(=O)N2[C@H]1[C@H]5[C@H]4CC3=O	ZINC000044602305	HD	Annotated	Anodyne	in-vitro biogenic
N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533693	HD	Annotated	Mild	
N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533694	HD	Annotated	Mild	
N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533695	HD	Annotated	Mild	
N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	ZINC000004533696	HD	Annotated	Mild	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004533714	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004533716	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004533718	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004533719	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004546454	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004546459	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004546463	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004546466	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004546468	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004546472	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004546475	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004546478	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)/C=C/c2ccccc2OCC)C1	ZINC000004546994	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004547226	HD	Annotated	Mild	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004547230	HD	Annotated	Mild	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004547233	HD	Annotated	Mild	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004547235	HD	Annotated	Mild	
CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004547240	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004547243	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004547246	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004547248	HD	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000004547955	HD	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000004547958	HD	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000004547961	HD	Annotated	Anodyne	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	ZINC000004548079	HD	Annotated	Mild	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	ZINC000004548082	HD	Annotated	Mild	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	ZINC000004548085	HD	Annotated	Mild	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	ZINC000004548089	HD	Annotated	Mild	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004612087	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004612088	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004612089	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cc(OC)ccc2OC)C1	ZINC000004612090	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004612132	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004612133	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004612134	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c2ccccc2)C1	ZINC000004612135	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004612139	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004612140	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004612141	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CP(=O)(OCC)OCC)C1	ZINC000004612142	HD	Annotated	Anodyne	
CCc1ccc(N2C(=O)C[C@@H](N(C[C@@H]3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1	ZINC000004652523	HD	Annotated	Anodyne	 
CCc1ccc(N2C(=O)C[C@@H](N(C[C@H]3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1	ZINC000004652525	HD	Annotated	Anodyne	 
CC[C@@]1(O)CC(=O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	ZINC000004654749	HD	Annotated	Clean	in-vitro
CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	ZINC000004654750	HD	Annotated	Clean	in-vitro
COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O	ZINC000004660444	HD	Annotated	Anodyne	 
CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCOCC4)c(=O)c3c2)CC1	ZINC000004660446	HD	Annotated	Anodyne	 
CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1	ZINC000004687638	HD	Annotated	Anodyne	 
CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1	ZINC000004687639	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@@H](c1cccnc1)N(C)C2=O	ZINC000004733516	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@H](c1cccnc1)N(C)C2=O	ZINC000004733520	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)NCCN(C)C)[C@@H](c1cccnc1)N(C)C2=O	ZINC000004733523	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)NCCN(C)C)[C@H](c1cccnc1)N(C)C2=O	ZINC000004733526	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1cccnc1)N(C)C2=O	ZINC000004733809	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@H](c1cccnc1)N(C)C2=O	ZINC000004733812	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@@H](c1cccnc1)N(C)C2=O	ZINC000004733813	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@H](c1cccnc1)N(C)C2=O	ZINC000004733814	HD	Annotated	Anodyne	 
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCOCC3)c21	ZINC000004758275	HD	Annotated	Anodyne	 
COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000004839349	HD	Annotated	Anodyne	 
COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	ZINC000004839351	HD	Annotated	Anodyne	 
O=C(NC[C@@H]1CCCO1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	ZINC000004872564	HD	Annotated	Anodyne	 
O=C(NC[C@H]1CCCO1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	ZINC000004872574	HD	Annotated	Anodyne	 
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	ZINC000004877418	HD	Annotated	Mild	
O=C1CN(S(=O)(=O)c2cccc3cccnc23)CC(=O)N1CCc1ccccc1	ZINC000004880034	HD	Annotated	Anodyne	 
Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1F	ZINC000004882295	HD	Annotated	Anodyne	 
Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC[C@H]3CCCO3)c2=O)cc1F	ZINC000004882297	HD	Annotated	Anodyne	 
Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C	ZINC000004884614	HD	Annotated	Anodyne	 
COCCNC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ccc(Cl)cc21	ZINC000004906043	HD	Annotated	Anodyne	 
Cc1nc2n(n1)-c1nnc(CCCC(=O)N3CCC(C(N)=O)CC3)n1-c1ccccc1-2	ZINC000004906248	HD	Annotated	Anodyne	 
CN(C)CCCNC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	ZINC000004964330	HD	Annotated	Mild	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@H]3C1=O	ZINC000004971902	HD	Annotated	Anodyne	 
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(OCC)cc2)[C@H]3C1=O	ZINC000004971903	HD	Annotated	Anodyne	 
O=C(CN1CCCN(C(=O)CNC(=O)C(F)(F)F)CC1)Nc1ccc(F)cc1F	ZINC000045245606	HD	Annotated	Anodyne	
CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3cnoc3C)CO[C@H]12	ZINC000045245925	HD	Annotated	Anodyne	
Cc1c2c(nn1CC(=O)N/N=C/c1cccnc1)-c1ccccc1S(=O)(=O)N2C	ZINC000045245968	HD	Annotated	Reactive	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1nnn(-c3ccc(C(F)(F)F)cc3)n1)C2	ZINC000045246083	HD	Annotated	Bother	
Cc1c2c(nn1CC(=O)N/N=C/c1ccccn1)-c1ccccc1S(=O)(=O)N2C	ZINC000045254634	HD	Annotated	Reactive	
O=C1O[C@@H](CO)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1	ZINC000045255084	HD	Annotated	Bother	
N=C1ON=C(N)[C@H]1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000045255973	HD	Annotated	Anodyne	 
N=C1ON=C(N)[C@H]1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000045255975	HD	Annotated	Anodyne	
CN(C)C(=O)N1C[C@@H]2c3cn[nH]c3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000045256933	HD	Annotated	Anodyne	
CN(C)C(=O)N1C[C@@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000045256937	HD	Annotated	Anodyne	
CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccncc3)CO[C@H]12	ZINC000045258940	HD	Annotated	Anodyne	
Cc1cccc(C)c1NC(=O)CN1CCCN(C(=O)CNC(=O)c2ccco2)CC1	ZINC000045259810	HD	Annotated	Anodyne	
NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000045260060	HD	Annotated	Bother	
CN(C)CC(=O)NCc1cccc2cc3cccc(CNC(=O)CN(C)C)c3nc12	ZINC000045285537	HD	Annotated	Bother	
N=C(N)N/N=C1\CCc2c(NS(=O)(=O)c3c(Cl)nc4sccn34)cccc21	ZINC000045289464	HD	Annotated	Mild	
N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21	ZINC000045290611	HD	Annotated	Mild	
CC(=O)Oc1ccccc1C(=O)OCC(=O)OCCSSCCO[N+](=O)[O-]	ZINC000045298940	HD	Annotated	Reactive	
COc1ccc(NC2=CC(=O)c3c(c(C)nc4c3c(=O)n(C)c(=O)n4C)C2=O)cc1	ZINC000045301293	HD	Annotated	Mild	
Cc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N	ZINC000045302409	HD	Annotated	Anodyne	
Cc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N	ZINC000045302410	HD	Annotated	Anodyne	
N=C(N)N/N=C1\CCc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21	ZINC000045303165	HD	Annotated	Mild	
CC(C)(C)NC(=O)[C@@H](C1CC1)N1C(=O)c2cc(O)ccc2NC(=O)[C@@H]1CCCCN	ZINC000045318306	HD	Annotated	Anodyne	
CC(C)(C)NC(=O)[C@H](C1CC1)N1C(=O)c2cc(O)ccc2NC(=O)[C@@H]1CCCCN	ZINC000045318310	HD	Annotated	Anodyne	
Cn1c(=O)/c(=C/N=c2\ccccn2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C	ZINC000045318657	HD	Annotated	Anodyne	
COCc1n[nH]nc1CNS(=O)(=O)c1ccc(I)cc1	ZINC000045319948	HD	Annotated	Anodyne	
CCc1cc2c(N3CCN(C(C)=O)CC3)nc(NC(=O)NCCC(=O)O)nc2s1	ZINC000045334416	HD	Annotated	Anodyne	
O=c1[nH]ccc2nc(N[C@@H]3CCNC3)nc(Nc3ccc4c(c3)S(=O)(=O)CC4)c12	ZINC000045338357	HD	Annotated	Anodyne	
O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)NCC(=O)OCc1ccccc1	ZINC000045339648	HD	Annotated	Anodyne	
COCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O	ZINC000045349844	HD	Annotated	Anodyne	
COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)C)CC(=O)N1[C@H]2CO	ZINC000045351683	HD	Annotated	Anodyne	
CCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1	ZINC000045357347	HD	Annotated	Clean	
Cn1c(C(=O)N2CCC(O)=C3N=C(N)N=C32)cc(Br)c1Br	ZINC000045358745	HD	Annotated	Anodyne	
CCN1CN(Cc2cn(CC(=O)c3ccc(F)cc3F)nn2)S(=O)(=O)N1CC	ZINC000045364662	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@@H](O)C1)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	ZINC000045367158	HD	Annotated	Anodyne	
CC(C)(C)S(=O)(=O)c1ccc2c(c1)C(Nc1cncc(F)c1)=C(C(N)=O)NN2	ZINC000045390469	HD	Annotated	Anodyne	
NC(=O)Cn1cnc(C[C@@H](CO)Nc2nccc(-c3ccc4ccccc4c3)n2)c1	ZINC000045391128	HD	Annotated	Anodyne	
CNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1	ZINC000045495141	HD	Annotated	Anodyne	
O=C1C2=C(C(=O)c3ncccc31)[C@]1(CS2)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000045498247	HD	Annotated	Mild	
O=C1C2=C(C(=O)c3ncccc31)[C@@]1(CS2)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000045498249	HD	Annotated	Mild	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1	ZINC000046704771	HD	Annotated	Anodyne	
CCCCCCCCCCCCCCNS(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000473086074	HD	Annotated	Mild	 
CN1CCC[C@H](c2cc(N=c3ccnc(N(C)C[C@@H]4CC[C@@H](N)CC4)[nH]3)n[nH]2)C1=O	ZINC000473089036	HD	Annotated	Anodyne	 
CN1CCC[C@@H](c2cc(N=c3ccnc(N(C)C[C@@H]4CC[C@@H](N)CC4)[nH]3)n[nH]2)C1=O	ZINC000473089037	HD	Annotated	Anodyne	 
CCN1CC[C@H](c2cc(N=c3ccnc(N(C)C[C@@H]4CC[C@@H](N)CC4)[nH]3)n[nH]2)C1=O	ZINC000473090288	HD	Annotated	Anodyne	 
CCN(C[C@@H]1CC[C@@H](N)CC1)c1nccc(=Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)[nH]1	ZINC000473095762	HD	Annotated	Anodyne	 
C[C@H]1CN(C)C(=O)[C@@H]1c1cc(N=c2ccnc(N(C)C[C@@H]3CC[C@@H](N)CC3)[nH]2)n[nH]1	ZINC000473096116	HD	Annotated	Anodyne	 
Cn1cc(NC(=O)c2cnn3ccc(=N[C@@H]4CCCC[C@@H]4O)[nH]c23)c(C(F)(F)F)n1	ZINC000473098430	HD	Annotated	Anodyne	 
CNc1ccc(C(=O)Oc2cc(ON[N+](=O)N(C)C)c(C#N)cc2[N+](=O)[O-])cc1	ZINC000473099559	HD	Annotated	Mild	 
Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCS(=O)(=O)CC3)c2nc1O	ZINC000473107317	HD	Annotated	Anodyne	 
CNc1ccc(C(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2C#N)cc1	ZINC000473107730	HD	Annotated	Reactive	 
Cn1cc(NC(=O)c2cnn3ccc(=N[C@@H]4CCCC[C@@H]4O)[nH]c23)c(C(F)F)n1	ZINC000473108695	HD	Annotated	Anodyne	 
Cn1cc(NC(=O)c2cnn3ccc(=N[C@@H]4CCCC[C@@H]4N)[nH]c23)c(C(F)F)n1	ZINC000473108728	HD	Annotated	Anodyne	 
Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC[C@@H]3CCS(=O)(=O)C3)c2nc1O	ZINC000473110448	HD	Annotated	Anodyne	 
COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1	ZINC000473112152	HD	Annotated	Anodyne	 
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCOCC1)c1ccccn21	ZINC000473112303	HD	Annotated	Clean	 
O=C1C[C@H](CBr)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000473113078	HD	Annotated	Reactive	 
O=C1C[C@@H](CBr)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000473113079	HD	Annotated	Reactive	 
O=C1CCN(c2ccccc2C(=O)NCCc2nc(-c3ccccn3)no2)C(=O)N1	ZINC000473115887	HD	Annotated	Anodyne	 
CN1CCCN(c2nc3[nH]cnc3c(=NC3CCN(Cc4ccccc4)CC3)[nH]2)CC1	ZINC000473119800	HD	Annotated	Anodyne	 
CC[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23	ZINC000473121641	HD	Annotated	Anodyne	 
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(/C=C/C(=O)O)OC2)C[C@H]1O	ZINC000473121696	HD	Annotated	Mild	 
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCOCC1)c1ccccn21	ZINC000473124167	HD	Annotated	Clean	 
CC(=O)OC[C@]1(O)[C@@H]2CC[C@H]3[C@]4(C)CC[C@@]5(O)OC(=O)C=C5[C@H]4CC[C@]3(C2)[C@H]1O	ZINC000473124654	HD	Annotated	Anodyne	 
COC[C@H](C)Oc1cc(C#CCN=c2nccc[nH]2)cc(C(=O)N=c2ccn(C)[nH]2)c1	ZINC000473128062	HD	Annotated	Mild	 
CC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]21	ZINC000473128542	HD	Annotated	Mild	 
CC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CC[C@@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]21	ZINC000473128546	HD	Annotated	Mild	 
CSC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c(O)c(C)c1C(C)C	ZINC000473130104	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]2[C@@]1(C)CO	ZINC000473130119	HD	Annotated	Mild	 
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]2[C@@]1(C)CO	ZINC000473130120	HD	Annotated	Mild	 
CC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCO)cc1OC(C)=O	ZINC000473134005	HD	Annotated	Anodyne	 
Cn1ncc2cc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)ccc21	ZINC000473135169	HD	Annotated	Anodyne	 
O=c1n(CCCCCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1	ZINC000473135339	HD	Annotated	Anodyne	 
CC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCO)nn2)cc1OC(C)=O	ZINC000473135782	HD	Annotated	Anodyne	 
NC(=O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2	ZINC000473136769	HD	Annotated	Anodyne	 
CCOC(=O)CSC1=NC2=NC(C)=C(C(N)=O)[C@H](c3ccc(N(C)C)cc3)N2N1	ZINC000473136936	HD	Annotated	Clean	 
CCOC(=O)CSC1=NC2=NC(C)=C(C(N)=O)[C@@H](c3ccc(N(C)C)cc3)N2N1	ZINC000473136937	HD	Annotated	Clean	 
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@]1(C)CN	ZINC000473144805	HD	Annotated	Mild	 
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@]1(C)N	ZINC000473147462	HD	Annotated	Mild	 
COC(=O)[C@]12CCC[C@@]3([C@@H](OC)O[C@@H]1O)[C@H]1C[C@@]4(O)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@@H]23	ZINC000473148686	HD	Annotated	Anodyne	 
COC(=O)[C@@]12CCC[C@]3([C@H]4C[C@@]5(O)OC(=O)C=C5[C@H](C)[C@@H]4CC[C@@H]13)[C@H](OC)O[C@@H]2O	ZINC000473148687	HD	Annotated	Anodyne	 
COC(=O)[C@]12CCC[C@@]3([C@@H](OC)O[C@H]1O)[C@H]1C[C@@]4(O)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@@H]23	ZINC000473148688	HD	Annotated	Anodyne	 
COC(=O)[C@@]12CCC[C@]3([C@H]4C[C@@]5(O)OC(=O)C=C5[C@H](C)[C@@H]4CC[C@@H]13)[C@H](OC)O[C@H]2O	ZINC000473148689	HD	Annotated	Anodyne	 
CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCNCC2)c2cc(C(=O)O)ccc21	ZINC000473151570	HD	Annotated	Anodyne	 
O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)c1	ZINC000473152459	HD	Annotated	Clean	 
COc1cc(CN=c2nn[nH][nH]2)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	ZINC000473154318	HD	Annotated	Bother	 
Cn1cc(NC(=O)c2ccc3ccc(=N[C@@H]4CCCNC4)[nH]n23)c(C(F)(F)F)n1	ZINC000473154923	HD	Annotated	Anodyne	 
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1	ZINC000473155031	HD	Annotated	Anodyne	 
CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NC	ZINC000473166074	HD	Annotated	Anodyne	 
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@]1(C)N	ZINC000473167254	HD	Annotated	Mild	 
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@]1(C)N	ZINC000473167256	HD	Annotated	Mild	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CN3CC[C@@H](O)C3)c2F)cn1	ZINC000473182554	HD	Annotated	Anodyne	 
Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CC[C@@H](O)C3)c2F)cn1	ZINC000473182555	HD	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@H](C)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1	ZINC000473197709	HD	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1	ZINC000473197710	HD	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@H](C)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1	ZINC000473197711	HD	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1	ZINC000473197713	HD	Annotated	Anodyne	 
CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(ccn3C)c2)cc1	ZINC000473227450	HD	Annotated	Bother	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	ZINC000473243793	HD	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	ZINC000473243794	HD	Annotated	Mild	 
Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	ZINC000473244699	HD	Annotated	Mild	 
Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	ZINC000473244923	HD	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CF)O3)no1	ZINC000473245211	HD	Annotated	Mild	 
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CF)O3)no1	ZINC000473245217	HD	Annotated	Mild	 
COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4cccnc4)C[C@H]3C)nc21	ZINC000473247175	HD	Annotated	Anodyne	 
CCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5[nH]c(=N)n4n3)[C@H](C)C2)cn1	ZINC000473247228	HD	Annotated	Anodyne	 
COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4ccncc4)C[C@H]3C)nc21	ZINC000473247738	HD	Annotated	Anodyne	 
COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4ccccn4)C[C@H]3C)nc21	ZINC000473247764	HD	Annotated	Anodyne	 
COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21	ZINC000473248236	HD	Annotated	Anodyne	 
COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4cnn(C)c4)C[C@H]3C)nc21	ZINC000473248957	HD	Annotated	Anodyne	 
COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4ncccn4)C[C@H]3C)nc21	ZINC000473249312	HD	Annotated	Anodyne	 
COc1cc2c(cc1OC1CCCC1)CN(C(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)CC2	ZINC000473249662	HD	Annotated	Anodyne	 
C[C@@H](O)[C@@H](C)N=c1[nH]c(Nc2ccc([S@](N)=O)cc2)ncc1Br	ZINC000474603519	HD	Annotated	Anodyne	 
C[C@@H](O)[C@@H](C)N=c1[nH]c(Nc2ccc([S@@](N)=O)cc2)ncc1Br	ZINC000474603520	HD	Annotated	Anodyne	 
COc1ccc2[nH]c3c(C)c4cc[n+]([C@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000048998591	HD	Annotated	Bother	
COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000048998593	HD	Annotated	Bother	
COc1ccc(/C=C/N2C(=O)N[C@@H](CCCNC(=N)N)C2=O)cc1Br	ZINC000048999197	HD	Annotated	Anodyne	
N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCOCC2)c1=O	ZINC000049036684	HD	Annotated	Mild	
COC(=O)[C@@]1(O)C(=O)[C@](C)(CC=C(C)C)C(=O)[C@@]12C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(O)C2	ZINC000049047012	HD	Annotated	Anodyne	
COC(=O)[C@@]1(O)C(=O)[C@](C)(CC=C(C)C)C(=O)[C@]12C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(O)C2	ZINC000049047016	HD	Annotated	Anodyne	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C	ZINC000049067912	HD	Annotated	Anodyne	
COCCNC(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1	ZINC000049071449	HD	Annotated	Anodyne	
COc1ccc(/C=C/N2C(=O)N/C(=C\CCNC(=N)N)C2=O)cc1Br	ZINC000049110305	HD	Annotated	Anodyne	
CCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(N)=O)ccc3Cl)c(C)c12	ZINC000049111383	HD	Annotated	Anodyne	
O=C(COc1cccc(F)c1C(=O)NCCCCO)N[C@H](CO)Cc1ccccc1	ZINC000049111812	HD	Annotated	Anodyne	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C	ZINC000049112800	HD	Annotated	Anodyne	
CCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O	ZINC000049113221	HD	Annotated	Anodyne	
COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1	ZINC000049113770	HD	Annotated	Anodyne	
O=S(=O)(O)c1ccc(O)c(/N=N/C=N/Nc2cc(S(=O)(=O)O)ccc2O)c1	ZINC000049114980	HD	Annotated	Mild	
CCOC[C@]1(CN2CCN(C)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O	ZINC000049217316	HD	Annotated	Anodyne	
CCOC[C@@]1(CN2CCN(C)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O	ZINC000049217320	HD	Annotated	Anodyne	
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21	ZINC000049539855	HD	Annotated	Anodyne	 
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CN	ZINC000049650051	HD	Annotated	Mild	
COC1=C(CC[C@@H]2Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	ZINC000049678161	HD	Annotated	Mild	
COC1=C(CC[C@H]2Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	ZINC000049678163	HD	Annotated	Mild	
COC1=C(C/C=C2/CCc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	ZINC000049679517	HD	Annotated	Mild	
COC1=C(CC[C@H]2CC(=O)c3c(O)cc(O)c(Cl)c3C2)C(=O)C(NC=O)=CC1=O	ZINC000049679989	HD	Annotated	Mild	
COC1=C(CC[C@@H]2CC(=O)c3c(O)cc(O)c(Cl)c3C2)C(=O)C(NC=O)=CC1=O	ZINC000049679992	HD	Annotated	Mild	
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCCCC2)C1	ZINC000049694060	HD	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCCCC2)C1	ZINC000049694061	HD	Annotated	Anodyne	 
COC1=C(C[C@H](C)OC(=O)c2cc(Cl)c(O)cc2O)C(=O)C(NC=O)=CC1=O	ZINC000049710336	HD	Annotated	Mild	
COC1=C(C[C@@H](C)OC(=O)c2cc(Cl)c(O)cc2O)C(=O)C(NC=O)=CC1=O	ZINC000049710340	HD	Annotated	Mild	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CCl	ZINC000049766639	HD	Annotated	Reactive	
C/C=C/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O	ZINC000049802622	HD	Annotated	Anodyne	
O=C1[C@@H]2CS[C@@]3(C(=O)Nc4ccc(Br)cc43)N2C(=O)[C@@H]2CCCN12	ZINC000049803574	HD	Annotated	Anodyne	
N#CC(=O)NCCCOc1c(Br)cc([C@H](O)CN)cc1Br	ZINC000049807781	HD	Annotated	Mild	
N#CC(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br	ZINC000049807782	HD	Annotated	Mild	
CCOC(=O)C[C@@H]1CS[C@@]2(c3cc(C)ccc3N)C(=O)N3CCC[C@H]3C(=O)N12	ZINC000049808438	HD	Annotated	Anodyne	
O=C1[C@@H]2CS[C@]3(C(=O)Nc4ccc(Br)cc43)N2C(=O)[C@@H]2CCCN12	ZINC000049808628	HD	Annotated	Anodyne	
COc1c(N2CCN(c3ccccn3)CC2)c(N)cc2c(=O)c(C(=O)O)cn(C)c12	ZINC000049813832	HD	Annotated	Anodyne	
Cc1nc(Sc2nnc3c4ccccc4n(C)c3n2)nc(N2CCN(C)CC2)n1	ZINC000049820521	HD	Annotated	Anodyne	
C/C=C/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O	ZINC000049863834	HD	Annotated	Anodyne	
CCCC(=O)c1c(O)cc(O)c(C[C@H]2C(=O)[C@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O	ZINC000049942249	HD	Annotated	Anodyne	
CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@H](CO)C5)c1c4n23	ZINC000000604730	HD	Annotated	Anodyne	 
Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccc([N+](=O)[O-])cc1	ZINC000000605280	HD	Annotated	Bother	
COc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1	ZINC000000754784	HD	Annotated	Anodyne	 
CCOC(=O)Cc1nc2nc(N3CCC[C@H](C(=O)N(CC)CC)C3)ccc2[nH]c1=O	ZINC000000766793	HD	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(N3CCC[C@@H](C(=O)N(CC)CC)C3)ccc2[nH]c1=O	ZINC000000766794	HD	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)NCCN2CCOCC2)cc1	ZINC000000769442	HD	Annotated	Anodyne	
CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)NCCN2CCOCC2)cc1	ZINC000000769444	HD	Annotated	Anodyne	
COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NC[C@H](O)CO)c(OC)c1OC	ZINC000000776268	HD	Annotated	Anodyne	
COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NC[C@@H](O)CO)c(OC)c1OC	ZINC000000776269	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	ZINC000000788791	HD	Annotated	Anodyne	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3ccco3)C2)c1	ZINC000000792317	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000000898598	HD	Annotated	Mild	in-man endogenous
Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1C[C@H]1CCCO1	ZINC000000915455	HD	Annotated	Reactive	 
Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1C[C@@H]1CCCO1	ZINC000000915457	HD	Annotated	Reactive	 
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1	ZINC000000990426	HD	Annotated	Anodyne	 
CC[C@@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC	ZINC000005004100	HD	Annotated	Clean	 
C[C@@H]1CCCCN1CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12	ZINC000005013319	HD	Annotated	Anodyne	 
C[C@H]1CCCCN1CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12	ZINC000005013326	HD	Annotated	Anodyne	 
CC[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)n[nH]c1C	ZINC000005026287	HD	Annotated	Anodyne	 
CC[C@H](C)NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)n[nH]c1C	ZINC000005026288	HD	Annotated	Anodyne	 
CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21	ZINC000005035807	HD	Annotated	Anodyne	
CC(=O)OC[C@@]12C(=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1	ZINC000005037504	HD	Annotated	Anodyne	
C[C@H]1C[C@H](C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1	ZINC000005042281	HD	Annotated	Anodyne	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1	ZINC000005042282	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1CCCN(c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)C1	ZINC000005067991	HD	Annotated	Anodyne	 
CCOC(=O)[C@H]1CCCN(c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)C1	ZINC000005068001	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@@H](C)C(=O)OC)c(=O)n(C)c3nc12	ZINC000005076178	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)C(=O)OC)c(=O)n(C)c3nc12	ZINC000005076179	HD	Annotated	Anodyne	 
COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)cn23)n(C)c1=O	ZINC000005076186	HD	Annotated	Anodyne	 
COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)cn23)n(C)c1=O	ZINC000005076187	HD	Annotated	Anodyne	 
CCc1nn(CC(=O)NCCCN2CCCC2=O)c(=O)c2cc3sccc3n12	ZINC000005108893	HD	Annotated	Anodyne	 
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CC3)ccc(NCCN3CC3)c21	ZINC000005117118	HD	Annotated	Clean	 
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000005158270	HD	Annotated	Mild	 
COC(=O)C1=C(C(=O)OC)[C@@]23C=CC=C[C@@]24C(C(=O)OC)=C(C(=O)OC)[C@H]4[C@@H]1C3	ZINC000005248348	HD	Annotated	Anodyne	
C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1	ZINC000005301862	HD	Annotated	Anodyne	 
C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1	ZINC000005301870	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](O)[C@@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000005341519	HD	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](O)[C@@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000005341520	HD	Annotated	Mild	 
C/C=C1\CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC	ZINC000005412783	HD	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	ZINC000523041394	HD	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000523041399	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000523041436	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000523041437	HD	Annotated	Mild	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)CO[C@@](C)([C@H](C)O)[C@H]1OC(C)=O	ZINC000523041587	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	ZINC000523041628	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	ZINC000523041807	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@]1(C)[C@@H](C[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](C)[C@H]2OC(C)=O	ZINC000523042117	HD	Annotated	Mild	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3	ZINC000523042133	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000523042438	HD	Annotated	Mild	
O=c1[nH]ccc2nc(N[C@H]3CCNC3)nc(Nc3ccc4c(c3)S(=O)(=O)CC4)c12	ZINC000052996472	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21	ZINC000525915045	HD	Annotated	Mild	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	ZINC000525915246	HD	Annotated	Mild	
CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@H]12	ZINC000053074079	HD	Annotated	Mild	
CO[C@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@H]12	ZINC000053074082	HD	Annotated	Mild	
O=C(Nc1n[nH]c2c1CN(C(=O)[C@@H](O)c1ccccc1)C2)c1ccc2c(c1)OCO2	ZINC000053276537	HD	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(C3CCCCC3)C(=O)[C@@H]12	ZINC000053279020	HD	Annotated	Reactive	 
CCOC(=O)N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000053279022	HD	Annotated	Reactive	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000053279106	HD	Annotated	Reactive	 
CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000053279108	HD	Annotated	Reactive	
O=NN(CC(=O)N/N=C\C=N\NC(=O)CN(N=O)c1ccccc1)c1ccccc1	ZINC000053294783	HD	Annotated	Reactive	
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@H](O3)[C@](C)(O)C[C@@H]2OC(=O)[C@]2(C)CO2)OC1=O	ZINC000053621803	HD	Annotated	Anodyne	 
C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12	ZINC000053658244	HD	Annotated	Mild	 
CC(C)(C)c1nc(N2CCN(c3ncccn3)CC2)c2cc(C(N)=O)c(N)nc2n1	ZINC000053683800	HD	Annotated	Anodyne	in-vivo
CCCC(=O)c1c(O)cc(O)c(C[C@@H]2C(=O)[C@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O	ZINC000053684272	HD	Annotated	Anodyne	
CCCC(=O)c1c(O)cc(O)c(C[C@@H]2C(=O)[C@@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O	ZINC000053684275	HD	Annotated	Anodyne	
CCCC(=O)c1c(O)cc(O)c(C[C@H]2C(=O)[C@@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O	ZINC000053684278	HD	Annotated	Anodyne	
COc1ccc2c(c1)[n+]([O-])c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-]	ZINC000005582868	HD	Annotated	Mild	
O=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(O)cc1	ZINC000005596579	HD	Annotated	Anodyne	 
O=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(F)cc1	ZINC000005596840	HD	Annotated	Anodyne	
O=c1[nH]/c(=C/c2cccs2)c(=O)[nH]/c1=C/c1ccc(OCc2ccccc2)cn1	ZINC000005596846	HD	Annotated	Anodyne	 
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)CCl)[C@@]2(C)[C@]12CO2	ZINC000005641150	HD	Annotated	Reactive	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COCC)=C31)O2	ZINC000005641640	HD	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	ZINC000005664165	HD	Annotated	Mild	
CCOC(=O)C1=C(C)N(NC(=O)c2ccccc2)[C@@]2(O)CCC[C@]12C(=O)OCC	ZINC000005723321	HD	Annotated	Anodyne	 
CCOC(=O)C1=C(C)N(NC(=O)c2ccccc2)[C@]2(O)CCC[C@]12C(=O)OCC	ZINC000005723322	HD	Annotated	Anodyne	 
CC(C)O[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br	ZINC000005732877	HD	Annotated	Clean	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC=C2C1=CC(=O)OC1	ZINC000005764401	HD	Annotated	Anodyne	 
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC=C2C1=CC(=O)OC1	ZINC000005764544	HD	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	ZINC000005766676	HD	Annotated	Mild	 
C=C1[C@@H]2CC[C@@H]3[C@H](OC(=O)CC)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	ZINC000005768413	HD	Annotated	Mild	
CCOC(=O)C1=c2s/c(=C/c3ccco3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccco1	ZINC000005790873	HD	Annotated	Reactive	 
CCOC(=O)C1=c2s/c(=C/c3ccco3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccco1	ZINC000005790874	HD	Annotated	Reactive	 
COc1cc([C@@H]2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)cc(OC)c1O	ZINC000005809264	HD	Annotated	Anodyne	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000005810872	HD	Annotated	Mild	
CC[C@H]1[C@H]2OC(=O)[C@H](C)[C@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]12C3=O	ZINC000005822689	HD	Annotated	Anodyne	
CC[C@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]12C3=O	ZINC000005822692	HD	Annotated	Anodyne	
C/C(N)=C(/C#N)C(=O)COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12	ZINC000005827519	HD	Annotated	Reactive	 
C/C(N)=C(/C#N)C(=O)COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12	ZINC000005827521	HD	Annotated	Reactive	 
Cc1cc2c(c3oc([C@@](O)(CO)[C@@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	ZINC000005836007	HD	Annotated	Clean	
Cc1cc2c(c3oc([C@](O)(CO)[C@@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	ZINC000005836013	HD	Annotated	Clean	
Cc1cc2c(c3oc([C@@](O)(CO)[C@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	ZINC000005836018	HD	Annotated	Clean	
CNC(=O)N(CCC#N)CCN(CCN(C(=O)NC)c1ccccc1)C(=O)NC	ZINC000005840002	HD	Annotated	Mild	
NCCCCNCCCNC(=O)c1csc(-c2nc(CCN)sc2Cl)n1	ZINC000005848076	HD	Annotated	Anodyne	
NCCCCNCCCNC(=O)c1nc(-c2csc(CCN)n2)sc1Cl	ZINC000005848084	HD	Annotated	Anodyne	
N[C@@H]1C=C[C@H](NCCCNC[C@@H]2CCC[C@H](CNCCCN[C@H]3C=C[C@H](N)C3)C2)C1	ZINC000005848538	HD	Annotated	Anodyne	 
N[C@@H]1C=C[C@H](NCCCNC[C@@H]2CCC[C@@H](CNCCCN[C@H]3C=C[C@H](N)C3)C2)C1	ZINC000005849402	HD	Annotated	Anodyne	
N[C@@H]1C=C[C@H](NCCCNC[C@H]2CCC[C@@H](CNCCCN[C@H]3C=C[C@H](N)C3)C2)C1	ZINC000005849447	HD	Annotated	Anodyne	
CO[C@@H]1[C@@H](CO)O[C@@H](Oc2c3ccccc3c3nccc4cc[nH]c2c43)[C@H](O)[C@H]1O	ZINC000005853122	HD	Annotated	Bother	
CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12	ZINC000005855034	HD	Annotated	Mild	in-vitro
CC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@H]3C=C4CCCCC4=C[C@H]32)C[C@@H]1OC(C)=O	ZINC000005857193	HD	Annotated	Anodyne	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000005857234	HD	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)NC(=O)[C@H]3C=C4CCCCC4=C[C@H]32)C[C@@H]1OC(C)=O	ZINC000005857307	HD	Annotated	Anodyne	
CCOC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	ZINC000005875179	HD	Annotated	Anodyne	 
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C	ZINC000005885035	HD	Annotated	Anodyne	 
Cc1cc(O)nc(S(=O)(=O)NC(=S)Nc2ccc(Br)cc2)n1	ZINC000005891900	HD	Annotated	Anodyne	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@H](N)C1=O	ZINC000005892598	HD	Annotated	Mild	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]2[C@H](N)C1=O	ZINC000005892599	HD	Annotated	Mild	
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@H](N)C1=O	ZINC000005892600	HD	Annotated	Mild	
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]2[C@H](N)C1=O	ZINC000005892603	HD	Annotated	Mild	
CC1=NN(c2nc(N)nc(CSc3nc4n(c(=S)n3)CCN4)n2)C(C)(C)C1	ZINC000005923370	HD	Annotated	Anodyne	 
CC[C@]12O[C@H]1Cc1c(O)c3c(c(O)c1[C@H]2C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000005924227	HD	Annotated	Clean	 
O=C(O)[C@H]1O[C@@H](Oc2c3ccccc3c3nccc4cc[nH]c2c43)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000005939936	HD	Annotated	Bother	
CC(C)(C)c1cc(C(C)(C)C)c(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	ZINC000005950591	HD	Annotated	Clean	 
CC(C)(C)c1cc(C(C)(C)C)c(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	ZINC000005950594	HD	Annotated	Clean	 
CC[C@@]12O[C@@H]1Cc1c(O)c3c(c(O)c1[C@H]2C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000005955162	HD	Annotated	Clean	
CN(C)CC(=O)Nc1ccc(NC(=O)CN(C)C)c2c1C(=O)c1ccccc1C2=O	ZINC000005957438	HD	Annotated	Clean	
CC(C)O[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br	ZINC000005963092	HD	Annotated	Clean	
CNCCC(=O)Nc1ccc(NC(=O)CCNC)c2c1C(=O)c1ccccc1C2=O	ZINC000005996306	HD	Annotated	Clean	
CCOC(=O)N1CCC(NC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2F)CC1	ZINC000055054704	HD	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2F)CC1	ZINC000055054705	HD	Annotated	Anodyne	 
Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCn2ncc3ccccc32)o1	ZINC000055195585	HD	Annotated	Anodyne	 
Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCn2ncc3ccccc32)o1	ZINC000055195591	HD	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)C[C@@H]2C(=O)NCCN2Cc2cccs2)CC1	ZINC000055244364	HD	Annotated	Anodyne	 
CCOC(=O)N1CCC(NC(=O)C[C@H]2C(=O)NCCN2Cc2cccs2)CC1	ZINC000055244367	HD	Annotated	Anodyne	 
CN1CCN(c2ccc(-c3c(C#N)c(=N)n4[nH]c(=S)n(C)c4c3C#N)cc2)CC1	ZINC000055665055	HD	Annotated	Anodyne	 
CN1CC[C@@H](n2cc(S(=O)(=O)C3=[N+]4C=CS[C@@H]4N[C-]3Cl)c3cccnc32)C1	ZINC000055869820	HD	Annotated	Anodyne	 
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000056874324	HD	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]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000056874326	HD	Annotated	Mild	in-vitro
O=C1C(O)=C(C2=C(O)C(=O)c3cc(O)cc(O)c3C2=O)C(=O)c2c(O)cc(O)cc21	ZINC000056874907	HD	Annotated	Mild	in-vitro
O=C1C(O)=C(c2c(O)cc(O)c3c2C(=O)C(O)=CC3=O)C(=O)c2c(O)cc(O)cc21	ZINC000056874909	HD	Annotated	Mild	in-vitro
CN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccccc1O)CN(C)[C@@]21C(=O)N(C)c2ccccc21	ZINC000058487651	HD	Annotated	Anodyne	
Cc1cccc(Cn2c(N)c(N(C)S(=O)(=O)c3ccccc3)c(O)nc2=O)c1	ZINC000584905582	HD	Annotated	Anodyne	
COc1ccc([C@H]2CN(C)[C@@]3(C(=O)N(C)c4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1	ZINC000058502044	HD	Annotated	Anodyne	
N[C@@H]1C=C[C@@H](NCCCNC[C@@H]2CCC[C@@H](CNCCCN[C@@H]3C=C[C@H](N)C3)C2)C1	ZINC000058532874	HD	Annotated	Anodyne	
COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CC1)C(C)(C)C	ZINC000058537961	HD	Annotated	Bother	
Cc1cc(F)ccc1NCc1cc(C(=O)N2CC[C@@H](O)C2)cc(N2CC[C@H](O)C2)n1	ZINC000058538608	HD	Annotated	Anodyne	 
COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)cc4c(C)c3c2c1	ZINC000058549486	HD	Annotated	Anodyne	 
Cc1ccc2c(n1)N(CCN1CCOCC1)C[C@@H](C(=O)NC1CCC(C)CC1)[C@H]2O	ZINC000058565937	HD	Annotated	Anodyne	
Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1	ZINC000058569229	HD	Annotated	Anodyne	
COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1	ZINC000058581854	HD	Annotated	Anodyne	
Cc1ccc2c(c1)ncn2CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C	ZINC000058582700	HD	Annotated	Mild	
COc1cc(/C=c2\[nH]c3n(c2=O)[C@H](c2ccc(F)cc2)CN=3)ccc1-n1cnc(C)c1	ZINC000058582760	HD	Annotated	Anodyne	
Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C	ZINC000058592876	HD	Annotated	Mild	
CCCN[C@H]1COCCN1c1cc(-c2cc(OC)c(OC)c(OC)c2)nc(N)n1	ZINC000058603246	HD	Annotated	Anodyne	
COc1ccccc1N(C(=O)[C@H](C)OC)[C@@H]1CCN(CCn2cnnn2)C[C@H]1C	ZINC000058608818	HD	Annotated	Anodyne	 
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@H]12	ZINC000058666061	HD	Annotated	Anodyne	 
N=C(N)Nc1cccc(N2C[C@H](C(=O)N[C@H](CC(=O)O)c3cccnc3)CC2=O)c1	ZINC000058683104	HD	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@](O)(C=C[C@@]52CO)[C@]63O)CC[C@@H]41	ZINC000058692827	HD	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2[nH]c1=O	ZINC000058991900	HD	Annotated	Anodyne	
O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)C2	ZINC000586884024	HD	Annotated	Anodyne	
O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)C2	ZINC000586884029	HD	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1	ZINC000586889320	HD	Annotated	Anodyne	
COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1	ZINC000586889321	HD	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	ZINC000586890786	HD	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	ZINC000586890787	HD	Annotated	Anodyne	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	ZINC000586890789	HD	Annotated	Anodyne	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	ZINC000586890791	HD	Annotated	Anodyne	
O=C(c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1)N1CCN(CCO)CC1	ZINC000586897666	HD	Annotated	Anodyne	
O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000586907654	HD	Annotated	Anodyne	
O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000586907657	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1	ZINC000586920516	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000586920750	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	ZINC000586920776	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000586920867	HD	Annotated	Bother	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586920981	HD	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000586921409	HD	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12	ZINC000586921544	HD	Annotated	Anodyne	
N[C@@H](CP(=O)(O)O)c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586922230	HD	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(I)cnc2[nH]1	ZINC000586922577	HD	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(O)nc(S)nc4[nH]3)c2)o1	ZINC000586922715	HD	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1	ZINC000586923097	HD	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(O)nc(O)nc4[nH]3)c2)o1	ZINC000586923246	HD	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c2)o1	ZINC000586923364	HD	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(O)nc(N)nc4[nH]3)c2)o1	ZINC000586923466	HD	Annotated	Anodyne	
CC1=C(c2ccc3nc(CS(=O)(=O)Cc4ccnn4C)[nH]c3c2)NNC(=O)C1	ZINC000586923553	HD	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000586923716	HD	Annotated	Anodyne	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)o1	ZINC000586923841	HD	Annotated	Mild	
CS(=O)(=O)c1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc([N+](=O)[O-])c1Cl	ZINC000586924604	HD	Annotated	Mild	
COc1cc(Cc2nc3c(O)nc(S)nc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586924784	HD	Annotated	Unstable	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586924859	HD	Annotated	Anodyne	
COc1cc(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc(S(=O)(=O)Cl)c1OC	ZINC000586925270	HD	Annotated	Unstable	
COc1cc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586925458	HD	Annotated	Unstable	
COc1cc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586925528	HD	Annotated	Unstable	
COc1cc(Cc2nc3c(O)nc(O)nc3[nH]2)cc(S(=O)(=O)Cl)c1OC	ZINC000586925937	HD	Annotated	Unstable	
CS(=O)(=O)c1cc(-c2nc3c(O)nc(S)nc3[nH]2)cc([N+](=O)[O-])c1Cl	ZINC000586926285	HD	Annotated	Bother	
CN(C)S(=O)(=O)c1cccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12	ZINC000586928420	HD	Annotated	Anodyne	
CN(Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000586928539	HD	Annotated	Anodyne	
CN1CCN(c2ccc3nc(CN(C)S(=O)(=O)c4cccnc4)[nH]c3c2)CC1	ZINC000586928858	HD	Annotated	Anodyne	
CC1=C(c2ccc3nc(CN(C)S(=O)(=O)c4cccnc4)[nH]c3c2)NNC(=O)C1	ZINC000586929097	HD	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000586929390	HD	Annotated	Bother	
CN(Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586929515	HD	Annotated	Anodyne	
CN(Cc1nc2nc(Br)c[nH]c-2n1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586929682	HD	Annotated	Mild	
CN(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586929707	HD	Annotated	Mild	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586929902	HD	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(COc3ccc(S(N)(=O)=O)cc3C)nc2cc1OC	ZINC000586929910	HD	Annotated	Anodyne	
CC1=C(c2ccc3nc(CCc4ccc(S(N)(=O)=O)cc4)[nH]c3c2)NNC(=O)C1	ZINC000586930052	HD	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)ncc(I)c3[nH]2)c1	ZINC000586930470	HD	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c(CCS(=O)(=O)N(C)C)nc2c1	ZINC000586930595	HD	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586930597	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)CCc1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586930678	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2c1OC	ZINC000586930896	HD	Annotated	Anodyne	
CC1=C(c2ccc3[nH]c(-c4ccc(S(=O)(=O)N(C)C)o4)nc3c2)NNC(=O)C1	ZINC000586931231	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3nc(Br)c[nH]c-3n2)cc1	ZINC000586931342	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)CCc1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586931608	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1	ZINC000586931907	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586931968	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1	ZINC000586932041	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1	ZINC000586932213	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@H](C)O)cc1	ZINC000586933960	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@H](C)O)cc1	ZINC000586933961	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@H](C)O)cc1	ZINC000586933962	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@H](C)O)cc1	ZINC000586933963	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@H](C)O)cc1	ZINC000586934332	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@H](C)O)cc1	ZINC000586934333	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@H](C)O)cc1	ZINC000586934334	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@H](C)O)cc1	ZINC000586934335	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@@H](C)O)cc1	ZINC000586934716	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@H](C)O)cc1	ZINC000586934718	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@H](C)O)cc1	ZINC000586934719	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@@H](C)O)cc1	ZINC000586934722	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Br)nc3[nH]2)c1	ZINC000586934890	HD	Annotated	Anodyne	
Cc1nc2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2cc1Br	ZINC000586934904	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1	ZINC000586934955	HD	Annotated	Anodyne	
COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1	ZINC000586934983	HD	Annotated	Anodyne	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(N)nc2[nH]1	ZINC000586935012	HD	Annotated	Anodyne	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(N)nc2[nH]1	ZINC000586935013	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H](C)O)cc1	ZINC000586935164	HD	Annotated	Mild	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H](C)O)cc1	ZINC000586935171	HD	Annotated	Mild	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H](C)O)cc1	ZINC000586935172	HD	Annotated	Mild	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H](C)O)cc1	ZINC000586935174	HD	Annotated	Mild	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)cnc3[nH]2)c1	ZINC000586935505	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cncc(Br)c3[nH]2)c1	ZINC000586935510	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1	ZINC000586935523	HD	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2c1	ZINC000586935568	HD	Annotated	Anodyne	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000586935885	HD	Annotated	Mild	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000586935887	HD	Annotated	Mild	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(Br)c3[nH]2)c1	ZINC000586936281	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1	ZINC000586936492	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1	ZINC000586936564	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@@H](C)O)cc1	ZINC000586936607	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@H](C)O)cc1	ZINC000586936611	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@H](C)O)cc1	ZINC000586936613	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@@H](C)O)cc1	ZINC000586936616	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1	ZINC000586936617	HD	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)c1	ZINC000586936689	HD	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)c1	ZINC000586937045	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	ZINC000586937103	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(Br)ccnc3[nH]2)c1	ZINC000586937145	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1	ZINC000586937147	HD	Annotated	Anodyne	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccnc(Br)c3[nH]2)c1	ZINC000586937326	HD	Annotated	Anodyne	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586938391	HD	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586938392	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H](C)O)cc1	ZINC000586938767	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@H](C)O)cc1	ZINC000586938768	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@H](C)O)cc1	ZINC000586938769	HD	Annotated	Bother	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H](C)O)cc1	ZINC000586938770	HD	Annotated	Bother	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	ZINC000586939396	HD	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	ZINC000586939397	HD	Annotated	Anodyne	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	ZINC000586939406	HD	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	ZINC000586939407	HD	Annotated	Anodyne	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Br)c(O)c2[nH]1	ZINC000586939440	HD	Annotated	Anodyne	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Br)c(O)c2[nH]1	ZINC000586939441	HD	Annotated	Anodyne	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cncc(Cl)c3[nH]2)cc1	ZINC000586939583	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc4ncccc4c3[nH]2)cc1	ZINC000586939593	HD	Annotated	Mild	
COc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1C	ZINC000586939637	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc4c(c3[nH]2)CCCC4)cc1	ZINC000586939643	HD	Annotated	Mild	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(F)cnc(Br)c2[nH]1	ZINC000586939747	HD	Annotated	Anodyne	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cnc4ccccc4c3[nH]2)cc1	ZINC000586939802	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(F)c(F)c3[nH]2)cc1	ZINC000586939826	HD	Annotated	Mild	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(F)cnc(Br)c2[nH]1	ZINC000586939873	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586939996	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)[C@H](C)O)cc1	ZINC000586939998	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@H](C)O)cc1	ZINC000586939999	HD	Annotated	Anodyne	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)[C@@H](C)O)cc1	ZINC000586940000	HD	Annotated	Anodyne	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)c(F)c(F)c3[nH]2)cc1	ZINC000586940050	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)ncc3[nH]2)cc1	ZINC000586940099	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)cnc3[nH]2)cc1	ZINC000586940109	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(Cl)c3[nH]2)cc1	ZINC000586940117	HD	Annotated	Mild	
Cc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1F	ZINC000586940123	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)cc(F)c3[nH]2)cc1	ZINC000586940138	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)c(F)cc3[nH]2)cc1	ZINC000586940139	HD	Annotated	Mild	
Cc1cc(Cl)cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	ZINC000586940140	HD	Annotated	Mild	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc1	ZINC000586940227	HD	Annotated	Anodyne	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc1	ZINC000586940228	HD	Annotated	Anodyne	
CC1=C(c2ccc3nc([C@@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3c2)NNC(=O)C1	ZINC000586940294	HD	Annotated	Anodyne	
C=CCc1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	ZINC000586940296	HD	Annotated	Mild	
CC1=C(c2ccc3nc([C@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3c2)NNC(=O)C1	ZINC000586940298	HD	Annotated	Anodyne	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	ZINC000586940299	HD	Annotated	Mild	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	ZINC000586940302	HD	Annotated	Mild	
CSc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1	ZINC000586940360	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)c(F)cc3[nH]2)cc1	ZINC000586940366	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Cl)nc3[nH]2)cc1	ZINC000586940388	HD	Annotated	Mild	
Cc1cc(F)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2c1	ZINC000586940392	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)cc(F)c3[nH]2)cc1	ZINC000586940439	HD	Annotated	Mild	
Cc1c(F)ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	ZINC000586940451	HD	Annotated	Mild	
Cc1c(Cl)ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	ZINC000586940467	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Cl)ccnc3[nH]2)cc1	ZINC000586940469	HD	Annotated	Mild	
CC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1	ZINC000586940491	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccnc(Cl)c3[nH]2)cc1	ZINC000586940494	HD	Annotated	Mild	
Cc1cnc(Cl)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12	ZINC000586940505	HD	Annotated	Mild	
Cc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Cl	ZINC000586940519	HD	Annotated	Mild	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(F)cnc(Cl)c3[nH]2)cc1	ZINC000586940521	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(O)ncnc3[nH]2)cc1	ZINC000586940544	HD	Annotated	Anodyne	
COc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1F	ZINC000586940623	HD	Annotated	Mild	
CSc1ccc(S(=O)(=O)NCc2nc3cncc([N+](=O)[O-])c3[nH]2)cc1[N+](=O)[O-]	ZINC000586940716	HD	Annotated	Bother	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(C(N)=O)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000586940732	HD	Annotated	Bother	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586940814	HD	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586940815	HD	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1F	ZINC000586940997	HD	Annotated	Bother	
CSc1ccc(S(=O)(=O)NCc2nc3cc(N)c(N)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000586941019	HD	Annotated	Bother	
O=C(O)c1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1F	ZINC000586941056	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2c(S)nc(S)nc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586941066	HD	Annotated	Anodyne	
N[C@@H](N=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	ZINC000586941080	HD	Annotated	Anodyne	
N[C@H](N=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	ZINC000586941081	HD	Annotated	Anodyne	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(C(=N)N)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000586941120	HD	Annotated	Bother	
CN(C)C(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	ZINC000586941304	HD	Annotated	Anodyne	
CCOC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	ZINC000586941613	HD	Annotated	Anodyne	
COc1cc(OC)c2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1	ZINC000586941652	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	ZINC000586941723	HD	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CNS(=O)(=O)c4ccc5c(c4)OCCO5)nc3cc2N1	ZINC000586941755	HD	Annotated	Anodyne	
CSc1ccc(S(=O)(=O)NCc2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1[N+](=O)[O-]	ZINC000586941756	HD	Annotated	Bother	
O=S(=O)(NCc1nc2c(O)nc(O)nc2[nH]1)c1ccc(Br)s1	ZINC000586941812	HD	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	ZINC000586941844	HD	Annotated	Anodyne	
NC(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12	ZINC000586941882	HD	Annotated	Anodyne	
Nc1nc(O)c2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2n1	ZINC000586941891	HD	Annotated	Anodyne	
O=S(=O)(NCCc1nc2c(O)nc(O)nc2[nH]1)c1c(Cl)cccc1Cl	ZINC000586941920	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1OC	ZINC000586942028	HD	Annotated	Anodyne	
CSc1ccc(S(=O)(=O)NCc2nc3cccc(C(N)=O)c3[nH]2)cc1[N+](=O)[O-]	ZINC000586942046	HD	Annotated	Bother	
COC(=O)c1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	ZINC000586942051	HD	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1	ZINC000586942069	HD	Annotated	Anodyne	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1	ZINC000586942072	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc2c(c1)OCCO2	ZINC000586942078	HD	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2cc1OC	ZINC000586942109	HD	Annotated	Anodyne	
O=S(=O)(NCCc1nc2nc(Br)c[nH]c-2n1)c1ccc(Cl)nc1	ZINC000586942150	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc2c(c1)OCCO2	ZINC000586942158	HD	Annotated	Anodyne	
O=C(O)c1cc(F)cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	ZINC000586942232	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc3nc(O)[nH]c3cc2[nH]1)c1ccc2c(c1)OCCO2	ZINC000586942262	HD	Annotated	Anodyne	
O=S(=O)(NCCc1nc2c(S)nc(S)nc2[nH]1)c1ccc(Cl)nc1	ZINC000586942268	HD	Annotated	Anodyne	
O=S(=O)(NCCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Cl)nc1	ZINC000586942283	HD	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1	ZINC000586942515	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OCCO3)c1ccc2c(c1)OCCO2	ZINC000586942535	HD	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CCNS(=O)(=O)c4ccc(Cl)nc4)nc3cc2N1	ZINC000586942562	HD	Annotated	Anodyne	
N#Cc1nc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2nc1C#N	ZINC000586942583	HD	Annotated	Mild	
N#Cc1nc(Cl)cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	ZINC000586942627	HD	Annotated	Mild	
CNS(=O)(=O)NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	ZINC000586942729	HD	Annotated	Anodyne	
NC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1	ZINC000586942897	HD	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1	ZINC000586942981	HD	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1	ZINC000586943152	HD	Annotated	Anodyne	
O=S(=O)(NCCc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Cl)nc1	ZINC000586943164	HD	Annotated	Anodyne	
N#Cc1nc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2nc1C#N	ZINC000586943209	HD	Annotated	Mild	
CCS(=O)(=O)NCCCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1	ZINC000586943219	HD	Annotated	Anodyne	
N=c1[nH]c2nc(CNS(=O)(=O)c3ccc(Br)s3)nc-2c(Cl)[nH]1	ZINC000586943290	HD	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	ZINC000586943292	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2c(O)nc(S)nc2[nH]1)c1ccc(Br)s1	ZINC000586943296	HD	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(CCCNS(=O)(=O)CC)[nH]c2c1	ZINC000586944004	HD	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2n1	ZINC000586944125	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(O)nc(S)nc2[nH]1	ZINC000586945212	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(O)nc(S)nc2[nH]1	ZINC000586945214	HD	Annotated	Anodyne	
N#Cc1nc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2nc1C#N	ZINC000586945454	HD	Annotated	Mild	
CC1=C(c2ccc3nc(-c4cc(CNS(C)(=O)=O)oc4C)[nH]c3c2)NNC(=O)C1	ZINC000586945456	HD	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2n1	ZINC000586945601	HD	Annotated	Anodyne	
O=[N+]([O-])c1cnc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2c1	ZINC000586945836	HD	Annotated	Bother	
O=[N+]([O-])c1cnc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2c1	ZINC000586945838	HD	Annotated	Bother	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586945878	HD	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	ZINC000586945950	HD	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1	ZINC000586945968	HD	Annotated	Anodyne	
O=[N+]([O-])c1cncc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12	ZINC000586945976	HD	Annotated	Bother	
O=[N+]([O-])c1cncc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12	ZINC000586945978	HD	Annotated	Bother	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(O)nc(O)nc2[nH]1	ZINC000586946141	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(O)nc(O)nc2[nH]1	ZINC000586946151	HD	Annotated	Anodyne	
Nc1nc(Cl)c2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2n1	ZINC000586946252	HD	Annotated	Anodyne	
Nc1nc(Cl)c2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2n1	ZINC000586946253	HD	Annotated	Anodyne	
NNC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1	ZINC000586946376	HD	Annotated	Reactive	
CNS(=O)(=O)c1cc(-c2nc3cc(C4=C(C)CC(=O)NN4)ccc3[nH]2)n(C)c1	ZINC000586946679	HD	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3ncc(I)cc3[nH]2)n(C)c1	ZINC000586946703	HD	Annotated	Anodyne	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000586946837	HD	Annotated	Anodyne	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000586946839	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586946886	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586946889	HD	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)n(C)c1	ZINC000586946941	HD	Annotated	Anodyne	
N#Cc1nc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc-2[nH]c1C#N	ZINC000586947083	HD	Annotated	Mild	
N#Cc1nc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc-2[nH]c1C#N	ZINC000586947086	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000586947184	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000586947185	HD	Annotated	Mild	
COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2n1	ZINC000586947310	HD	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2n1	ZINC000586947311	HD	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)n(C)c1	ZINC000586947624	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c12	ZINC000586948087	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c1	ZINC000586948567	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c12	ZINC000586949064	HD	Annotated	Clean	
N=c1[nH]cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc-2[nH]1	ZINC000586950464	HD	Annotated	Anodyne	
O=S(=O)(Cc1nc2c(O)nc(O)nc2[nH]1)Nc1ccc(N2CCCCC2)cc1	ZINC000586950891	HD	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc12	ZINC000586950902	HD	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc-2[nH]1	ZINC000586951147	HD	Annotated	Anodyne	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(O)ncnc3[nH]2)c1	ZINC000586951440	HD	Annotated	Anodyne	
Nc1nc(O)c2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2n1	ZINC000586951504	HD	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586951527	HD	Annotated	Anodyne	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cnnc(O)c3[nH]2)c1	ZINC000586951715	HD	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)CC1	ZINC000586953570	HD	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)CC1	ZINC000586953592	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CC1	ZINC000586954317	HD	Annotated	Bother	
CCCS(=O)(=O)N1CCC(c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)CC1	ZINC000586954440	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1	ZINC000586954477	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(I)cnc3[nH]2)CC1	ZINC000586954558	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cccc(I)c3[nH]2)CC1	ZINC000586954668	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2N)C1	ZINC000586954734	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1	ZINC000586954756	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccnc4[nH]3)CC2)CC1	ZINC000586954922	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2n1	ZINC000586954938	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2N)C1	ZINC000586954967	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CC1	ZINC000586955011	HD	Annotated	Bother	
Cc1cnc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc2c1	ZINC000586955061	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2N)C1	ZINC000586955122	HD	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc12	ZINC000586955187	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2N)C1	ZINC000586955289	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2N)C1	ZINC000586955290	HD	Annotated	Anodyne	
COC(=O)c1cccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c12	ZINC000586955298	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	ZINC000586955306	HD	Annotated	Clean	
Cc1ccnc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc12	ZINC000586955315	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CC1	ZINC000586955334	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2N)C1	ZINC000586955337	HD	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3ccc(I)cc3[nH]2)CC1	ZINC000586955439	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)c2N)C1	ZINC000586955685	HD	Annotated	Anodyne	
Cc1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2n1	ZINC000586955756	HD	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cn1	ZINC000586955956	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(S)nc(S)nc4[nH]3)c2N)C1	ZINC000586955957	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2N)C1	ZINC000586955969	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(F)cnc4[nH]3)CC2)CC1	ZINC000586955972	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2N)C1	ZINC000586955976	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4nc(Br)c[nH]c-4n3)c2N)C1	ZINC000586955997	HD	Annotated	Anodyne	
Cc1cncc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12	ZINC000586956101	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(O)c4[nH]3)CC2)CC1	ZINC000586956161	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cc(N)c(N)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956429	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3c(C)nccc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956444	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3c(N)ccnc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956470	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cc(C)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956525	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3nc(Cl)c[nH]c-3n2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956560	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cc(F)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956600	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cncc(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956616	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cccc(O)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956690	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc(C)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956764	HD	Annotated	Anodyne	
COc1cc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2cn1	ZINC000586956809	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cncc(OC)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956955	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3cnc(Cl)[nH]c-3n2)cc1S(=O)(=O)N1CCOCC1	ZINC000586956988	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3ccnc(OC)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586957238	HD	Annotated	Anodyne	
COc1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2n1	ZINC000586957309	HD	Annotated	Anodyne	
COc1ccc(Cc2nc3ccnc(O)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	ZINC000586957356	HD	Annotated	Anodyne	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586957526	HD	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586957527	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(O)nc(O)nc3[nH]2)cc1	ZINC000586957542	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(O)ncnc3[nH]2)cc1	ZINC000586957589	HD	Annotated	Mild	
COC(=O)c1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1OC	ZINC000586957598	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1OC	ZINC000586957599	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(N)c3[nH]2)cc1	ZINC000586957608	HD	Annotated	Mild	
COC(=O)c1cc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2cc1OC	ZINC000586957806	HD	Annotated	Anodyne	
COC(=O)c1cc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2cc1OC	ZINC000586957807	HD	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccnc4[nH]3)c2c1)N1CCOCC1	ZINC000586958031	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cnnc(O)c3[nH]2)cc1	ZINC000586958308	HD	Annotated	Mild	
CN(C)S(=O)(=O)c1cccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586958324	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586958325	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(N)ncnc3[nH]2)cc1	ZINC000586958348	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(O)c3[nH]2)cc1	ZINC000586959029	HD	Annotated	Mild	
CN(C)CCOc1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586959045	HD	Annotated	Anodyne	
CN(C)CCOc1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586959048	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(N)ccnc3[nH]2)cc1	ZINC000586959080	HD	Annotated	Mild	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(N)c(N)cc3[nH]2)cc1	ZINC000586959575	HD	Annotated	Mild	
CN(C)S(=O)(=O)c1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586959656	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586959657	HD	Annotated	Anodyne	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000586959709	HD	Annotated	Bother	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000586959710	HD	Annotated	Bother	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(N)ncc3[nH]2)cc1	ZINC000586960488	HD	Annotated	Mild	
C[C@H](Sc1ncccn1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000586963334	HD	Annotated	Anodyne	
C[C@@H](Sc1ncccn1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000586963335	HD	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586965229	HD	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000586965304	HD	Annotated	Mild	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(O)nc(S)nc2[nH]1	ZINC000586965410	HD	Annotated	Anodyne	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586965445	HD	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1)N1CCOCC1	ZINC000586966472	HD	Annotated	Anodyne	
O=C(c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1)N1CCN(CCO)CC1	ZINC000586968366	HD	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1)N1CCOCC1	ZINC000586969395	HD	Annotated	Anodyne	
O=C(CBr)NCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000586971405	HD	Annotated	Reactive	
COc1cc(Br)c([C@@H](N)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	ZINC000586973932	HD	Annotated	Mild	
COc1cc(Br)c([C@H](N)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	ZINC000586973939	HD	Annotated	Mild	
O=C1COc2cc(Br)ccc2N1CCc1nc2c(O)nc(O)nc2[nH]1	ZINC000587001124	HD	Annotated	Anodyne	
N#Cc1nc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2nc1C#N	ZINC000587002852	HD	Annotated	Mild	
Nc1nc(O)c2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2n1	ZINC000587003275	HD	Annotated	Anodyne	
CCCc1sc(N)nc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587013072	HD	Annotated	Anodyne	
C[C@@H](O)c1ncc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1	ZINC000587021348	HD	Annotated	Anodyne	
C[C@H](O)c1ncc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1	ZINC000587021349	HD	Annotated	Anodyne	
NNC(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1	ZINC000587023737	HD	Annotated	Reactive	
N=c1[nH]c2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc-2c(Cl)[nH]1	ZINC000587024061	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)s1	ZINC000587024170	HD	Annotated	Anodyne	
N#Cc1nc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2nc1C#N	ZINC000587025842	HD	Annotated	Mild	
O=C(CCc1nc2c(O)nc(S)nc2[nH]1)Nc1nnc(-c2ccncc2)s1	ZINC000587026455	HD	Annotated	Anodyne	
N[C@H](Cc1cscn1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587029174	HD	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc12	ZINC000587036875	HD	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc12	ZINC000587036883	HD	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(Cc3csc4nccn34)[nH]c2c1)N1CCOCC1	ZINC000587039966	HD	Annotated	Anodyne	
O=C(c1ccc2nc(Cc3csc4nccn34)[nH]c2c1)N1CCN(CCO)CC1	ZINC000587040746	HD	Annotated	Anodyne	
CCOc1n[nH]c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1Cl	ZINC000587064400	HD	Annotated	Anodyne	
Cc1onc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	ZINC000587080733	HD	Annotated	Mild	
C[C@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)n1cc(Cl)cn1	ZINC000587082301	HD	Annotated	Anodyne	
C[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)n1cc(Cl)cn1	ZINC000587082302	HD	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587087444	HD	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587092445	HD	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587092451	HD	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C(F)(F)F)n1	ZINC000587092787	HD	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C(F)(F)F)n1	ZINC000587092791	HD	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)C(F)(F)F)n1	ZINC000587094949	HD	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)C(F)(F)F)n1	ZINC000587094951	HD	Annotated	Anodyne	
O=C1c2ccccc2-c2cc(-c3nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]3)nc3cccc1c23	ZINC000587108291	HD	Annotated	Anodyne	
NNC(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1	ZINC000587112589	HD	Annotated	Reactive	
NS(=O)(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1	ZINC000587113838	HD	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12	ZINC000587114431	HD	Annotated	Anodyne	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587117143	HD	Annotated	Bother	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587117317	HD	Annotated	Bother	
Cn1nc(C(F)(F)F)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587118375	HD	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000587120967	HD	Annotated	Anodyne	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587121068	HD	Annotated	Reactive	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587128552	HD	Annotated	Mild	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(O)nc(S)nc2[nH]1	ZINC000587129197	HD	Annotated	Anodyne	
Cn1nnc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1C(F)F	ZINC000587129304	HD	Annotated	Anodyne	
COc1c(F)ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1N	ZINC000587132583	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2nc(Br)c[nH]c-2n1)c1ccc(F)c(F)c1F	ZINC000587134389	HD	Annotated	Anodyne	
COC(=O)c1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cn1	ZINC000587135481	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(F)c(F)c1F	ZINC000587135638	HD	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CNS(=O)(=O)c4ccc(F)c(F)c4F)nc3cc2N1	ZINC000587135680	HD	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1	ZINC000587135696	HD	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c12	ZINC000587135788	HD	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc12	ZINC000587135887	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2n1	ZINC000587136004	HD	Annotated	Anodyne	
O=S(=O)(NCc1nc2c(S)nc(S)nc2[nH]1)c1ccc(F)c(F)c1F	ZINC000587136399	HD	Annotated	Anodyne	
N[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)cc1F	ZINC000587148838	HD	Annotated	Anodyne	
N[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@H]1c1ccccc1F	ZINC000587155411	HD	Annotated	Anodyne	
N[C@@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@@H]1c1ccccc1F	ZINC000587155418	HD	Annotated	Anodyne	
N[C@@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@H]1c1ccccc1F	ZINC000587155419	HD	Annotated	Anodyne	
N[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@@H]1c1ccccc1F	ZINC000587155420	HD	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c12	ZINC000587163091	HD	Annotated	Anodyne	
O=S(=O)(N[C@H](c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)c1ccc(F)cc1	ZINC000587170742	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)c1ccc(F)cc1	ZINC000587170743	HD	Annotated	Anodyne	
Nc1nc(O)c2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1	ZINC000587171513	HD	Annotated	Anodyne	
Nc1nc(O)c2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1	ZINC000587171518	HD	Annotated	Anodyne	
COc1cc(N)c(I)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587179198	HD	Annotated	Mild	
Cn1nc(-c2nc3cnc(Cl)[nH]c-3n2)c(I)c1C(=O)O	ZINC000587179442	HD	Annotated	Anodyne	
Cn1nc(-c2nc3nc(Cl)c[nH]c-3n2)c(I)c1C(=O)O	ZINC000587179666	HD	Annotated	Anodyne	
Cn1nc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(I)c1C(=O)O	ZINC000587179756	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(O)nc(S)nc2[nH]1	ZINC000587179785	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2ncnc(Cl)c2[nH]1	ZINC000587180109	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(Cl)c[nH]c-2n1	ZINC000587180113	HD	Annotated	Anodyne	
Cn1nc(-c2nc3cc4c(cc3[nH]2)OCO4)c(I)c1C(=O)O	ZINC000587180340	HD	Annotated	Anodyne	
Cn1nc(-c2nc3c(Cl)ncnc3[nH]2)c(I)c1C(=O)O	ZINC000587180408	HD	Annotated	Anodyne	
Cn1nc(-c2nc3ccc(CCO)cc3[nH]2)c(I)c1C(=O)O	ZINC000587180620	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(Cl)ncc2[nH]1	ZINC000587180634	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(N)nc(Cl)c2[nH]1	ZINC000587180770	HD	Annotated	Anodyne	
Cn1nc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c(I)c1C(=O)O	ZINC000587181028	HD	Annotated	Bother	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587181030	HD	Annotated	Anodyne	
Cn1nc(-c2nc3c(O)nc(S)nc3[nH]2)c(I)c1C(=O)O	ZINC000587181040	HD	Annotated	Anodyne	
Cn1nc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c(I)c1C(=O)O	ZINC000587181151	HD	Annotated	Bother	
Cn1nc(C(=O)O)c(I)c1-c1nc2c([N+](=O)[O-])cncc2[nH]1	ZINC000587181251	HD	Annotated	Bother	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc3[nH]c(O)nc3cc2[nH]1	ZINC000587181395	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2ncc([N+](=O)[O-])cc2[nH]1	ZINC000587181408	HD	Annotated	Bother	
Cn1nc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c(I)c1C(=O)O	ZINC000587181522	HD	Annotated	Anodyne	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(CCO)ccc2[nH]1	ZINC000587181534	HD	Annotated	Anodyne	
Cn1nc(-c2nc3cccc(C(=O)O)c3[nH]2)c(I)c1C(=O)O	ZINC000587181574	HD	Annotated	Anodyne	
O=C(O)c1cc(F)cc2nc(-c3nc(O)nc(O)c3I)[nH]c12	ZINC000587181720	HD	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)n1	ZINC000587181774	HD	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(-c3nc(O)nc(O)c3I)nc12	ZINC000587181792	HD	Annotated	Anodyne	
O=[N+]([O-])c1cncc2nc(-c3nc(O)nc(O)c3I)[nH]c12	ZINC000587181849	HD	Annotated	Bother	
Cc1c(I)cnn1[C@H](C)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587181878	HD	Annotated	Reactive	
Cc1c(I)cnn1[C@@H](C)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587181879	HD	Annotated	Reactive	
O=C(O)c1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1F	ZINC000587181883	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2n1	ZINC000587181963	HD	Annotated	Anodyne	
N#Cc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1C#N	ZINC000587181984	HD	Annotated	Mild	
Cc1c(I)cnn1[C@H](C)c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587182029	HD	Annotated	Mild	
Cc1c(I)cnn1[C@@H](C)c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587182031	HD	Annotated	Mild	
O=[N+]([O-])c1cnc2[nH]c(-c3nc(O)nc(O)c3I)nc2c1	ZINC000587182429	HD	Annotated	Bother	
N#Cc1nc(Cl)cc2nc(-c3nc(O)nc(O)c3I)[nH]c12	ZINC000587182499	HD	Annotated	Mild	
O=C1CCc2cc3nc(-c4nc(O)nc(O)c4I)[nH]c3cc2N1	ZINC000587182710	HD	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)n1	ZINC000587182741	HD	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cn1	ZINC000587182759	HD	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3cc4c(cc3[nH]2)OCCO4)n1	ZINC000587182761	HD	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1	ZINC000587183119	HD	Annotated	Anodyne	
N[C@H](N=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1	ZINC000587183200	HD	Annotated	Anodyne	
N[C@@H](N=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1	ZINC000587183201	HD	Annotated	Anodyne	
COC(=O)c1cccc2nc(-c3nc(O)nc(O)c3I)[nH]c12	ZINC000587183277	HD	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)n1	ZINC000587183454	HD	Annotated	Anodyne	
Oc1nc(O)c(I)c(-c2nc3c(S)nc(S)nc3[nH]2)n1	ZINC000587183547	HD	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3cncc(I)c3)[nH]c12	ZINC000587184054	HD	Annotated	Anodyne	
CC[C@H](c1nc2c(O)nc(O)nc2[nH]1)n1cc(I)c(C)n1	ZINC000587184288	HD	Annotated	Anodyne	
CC[C@@H](c1nc2c(O)nc(O)nc2[nH]1)n1cc(I)c(C)n1	ZINC000587184290	HD	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1I	ZINC000587184536	HD	Annotated	Bother	
O=C(O)Cn1cc(I)c(-c2nc3ncnc(Cl)c3[nH]2)n1	ZINC000587184831	HD	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3c(Cl)ncnc3[nH]2)cc1I	ZINC000587184874	HD	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1I	ZINC000587184877	HD	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc4c(cc3[nH]2)OCO4)cc1I	ZINC000587184981	HD	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3cc4cn[nH]c4cc3[nH]2)cc1I	ZINC000587185069	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)n1	ZINC000587185268	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3nc(Cl)ncc3[nH]2)n1	ZINC000587185545	HD	Annotated	Anodyne	
N#Cc1cc2nc(-c3nn(CC(=O)O)cc3I)[nH]c2cc1C#N	ZINC000587185631	HD	Annotated	Mild	
O=C(O)c1nn(Cc2nc3cnc(Cl)[nH]c-3n2)cc1I	ZINC000587185739	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3cc4c(cc3[nH]2)OCO4)n1	ZINC000587185945	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3cc4[nH]ncc4cc3[nH]2)n1	ZINC000587185959	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3c([N+](=O)[O-])cncc3[nH]2)n1	ZINC000587186138	HD	Annotated	Bother	
N#Cc1nc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2nc1C#N	ZINC000587186280	HD	Annotated	Mild	
N#Cc1nc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2nc1C#N	ZINC000587186284	HD	Annotated	Mild	
O=C(O)c1nn(Cc2nc3cncc([N+](=O)[O-])c3[nH]2)cc1I	ZINC000587186403	HD	Annotated	Bother	
O=C(O)c1nn(Cc2nc3ccc(CCO)cc3[nH]2)cc1I	ZINC000587186460	HD	Annotated	Anodyne	
N#Cc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1C#N	ZINC000587186476	HD	Annotated	Mild	
O=C(O)c1nn(Cc2nc3cccc(C(=O)O)c3[nH]2)cc1I	ZINC000587186494	HD	Annotated	Anodyne	
O=C(O)c1nn(Cc2nc3nc(Cl)c[nH]c-3n2)cc1I	ZINC000587186509	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3ncc([N+](=O)[O-])cc3[nH]2)n1	ZINC000587186555	HD	Annotated	Bother	
O=C(O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1	ZINC000587186568	HD	Annotated	Anodyne	
O=C(O)Cn1cc(I)c(-c2nc3nc(Cl)c[nH]c-3n2)n1	ZINC000587186605	HD	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3nccnc3I)[nH]c12	ZINC000587186761	HD	Annotated	Anodyne	
N#Cc1ccc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1	ZINC000587191817	HD	Annotated	Mild	
O=C(c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1)N1CCN(CCO)CC1	ZINC000587192137	HD	Annotated	Mild	
NS(=O)(=O)c1cccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c12	ZINC000587193424	HD	Annotated	Anodyne	
Cc1nc(N(C)C)ncc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587194355	HD	Annotated	Anodyne	
Cc1nc(N(C)C)ncc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587196152	HD	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1	ZINC000587202009	HD	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1	ZINC000587202010	HD	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(I)cnc2[nH]1	ZINC000587202327	HD	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(I)cnc2[nH]1	ZINC000587202328	HD	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1	ZINC000587203181	HD	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1	ZINC000587203182	HD	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587203555	HD	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587203556	HD	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587205170	HD	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587205171	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Cl)c(Cl)cnc2[nH]1	ZINC000587217573	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Cl)c(Cl)cnc2[nH]1	ZINC000587217579	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Cl)c(Cl)cnc2[nH]1	ZINC000587217809	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Cl)c(Cl)cnc2[nH]1	ZINC000587217810	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587218676	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587218680	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587218682	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587218683	HD	Annotated	Anodyne	
COc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)ccc1OCC(=O)NC(C)C	ZINC000587219713	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)c(F)c(F)c2[nH]1	ZINC000587220564	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)c(F)c(F)c2[nH]1	ZINC000587220567	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)c(F)c(F)c2[nH]1	ZINC000587220569	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)c(F)c(F)c2[nH]1	ZINC000587220571	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587220645	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587220646	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587220647	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587220648	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)cc(Cl)c2[nH]1	ZINC000587220663	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)cc(Cl)c2[nH]1	ZINC000587220665	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)cc(Cl)c2[nH]1	ZINC000587220666	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)cc(Cl)c2[nH]1	ZINC000587220667	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(Cl)c2[nH]1)C(=O)O	ZINC000587221105	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)cc(Cl)c2[nH]1)C(=O)O	ZINC000587221108	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(Cl)c2[nH]1)C(=O)O	ZINC000587221110	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)cc(Cl)c2[nH]1)C(=O)O	ZINC000587221112	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)c(Cl)nc2[nH]1	ZINC000587221142	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)c(Cl)nc2[nH]1	ZINC000587221144	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)c(Cl)nc2[nH]1	ZINC000587221146	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)c(Cl)nc2[nH]1	ZINC000587221148	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(OC(F)(F)F)c2[nH]1	ZINC000587221150	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(OC(F)(F)F)c2[nH]1	ZINC000587221153	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(OC(F)(F)F)c2[nH]1	ZINC000587221154	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(OC(F)(F)F)c2[nH]1	ZINC000587221156	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(Br)c2[nH]1	ZINC000587221209	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(Br)c2[nH]1	ZINC000587221217	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(Br)c2[nH]1	ZINC000587221220	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(Br)c2[nH]1	ZINC000587221223	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)O	ZINC000587221976	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)O	ZINC000587221977	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)O	ZINC000587221979	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)O	ZINC000587221980	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Cl)cnc(Cl)c2[nH]1	ZINC000587222537	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Cl)cnc(Cl)c2[nH]1	ZINC000587222538	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Cl)cnc(Cl)c2[nH]1	ZINC000587222540	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Cl)cnc(Cl)c2[nH]1	ZINC000587222541	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)nc(Cl)c2[nH]1	ZINC000587222613	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Cl)nc(Cl)c2[nH]1	ZINC000587222615	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)nc(Cl)c2[nH]1	ZINC000587222617	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)nc(Cl)c2[nH]1	ZINC000587222618	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)cc2[nH]1	ZINC000587222756	HD	Annotated	Anodyne	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)cc2[nH]1	ZINC000587222758	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)cc2[nH]1	ZINC000587222760	HD	Annotated	Anodyne	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)cc2[nH]1	ZINC000587222763	HD	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587225252	HD	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587225258	HD	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587225406	HD	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587225408	HD	Annotated	Anodyne	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000587226553	HD	Annotated	Anodyne	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587226654	HD	Annotated	Anodyne	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587227019	HD	Annotated	Anodyne	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587227432	HD	Annotated	Anodyne	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587227769	HD	Annotated	Anodyne	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000587227917	HD	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2c(Br)ccc(Br)c2[nH]1	ZINC000587228309	HD	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	ZINC000587228348	HD	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2c(Br)cnc(Br)c2[nH]1	ZINC000587228801	HD	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	ZINC000587228810	HD	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	ZINC000587228919	HD	Annotated	Anodyne	
COC(=O)c1cc2nc(CNCCNCC(=O)O)[nH]c2c(F)c1Nc1ccccc1	ZINC000587229234	HD	Annotated	Anodyne	
O=C(O)CNCCNCc1nc2cc(Br)c(Br)cc2[nH]1	ZINC000587229605	HD	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587229658	HD	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587229659	HD	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587229660	HD	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587229661	HD	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1	ZINC000587229840	HD	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc([N+](=O)[O-])cnc3[nH]2)c1	ZINC000587229937	HD	Annotated	Bother	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(O)nc(S)nc3[nH]2)c1	ZINC000587230253	HD	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587230455	HD	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587230456	HD	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587230457	HD	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587230458	HD	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3nc(Cl)c[nH]c-3n2)c1	ZINC000587230526	HD	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cncc([N+](=O)[O-])c3[nH]2)c1	ZINC000587230573	HD	Annotated	Bother	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(C(N)=O)c3[nH]2)c1	ZINC000587231595	HD	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3nc(C#N)c(C#N)nc3[nH]2)c1	ZINC000587232058	HD	Annotated	Mild	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Cl)ncnc3[nH]2)c1	ZINC000587232096	HD	Annotated	Anodyne	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cnc(Cl)[nH]c-3n2)c1	ZINC000587232251	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)CCC(O)CC1	ZINC000587236676	HD	Annotated	Anodyne	
O=C(/C=C/c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Nc1ccccc1	ZINC000587244284	HD	Annotated	Anodyne	
O=C(/C=C\c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Nc1ccccc1	ZINC000587244287	HD	Annotated	Anodyne	
NCCOCCOCCc1nc2c(I)cnc(Cl)c2[nH]1	ZINC000587246336	HD	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587249377	HD	Annotated	Anodyne	
Nc1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1C(=O)O	ZINC000587250397	HD	Annotated	Anodyne	
Nc1cccc(C(=O)O)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587250731	HD	Annotated	Anodyne	
Cc1ccc(CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1N	ZINC000587250830	HD	Annotated	Anodyne	
Nc1ccc(C(=O)CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1	ZINC000587251637	HD	Annotated	Anodyne	
Nc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1	ZINC000587252336	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587255317	HD	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3cc(I)cnc3[nH]2)c1	ZINC000587259369	HD	Annotated	Anodyne	
NC(=O)NCCC[C@H](N)c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000587260098	HD	Annotated	Anodyne	
NC(=O)NCCC[C@H](N)c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000587260537	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	ZINC000587262402	HD	Annotated	Mild	
N=c1[nH]c2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)nc-2c(Cl)[nH]1	ZINC000587263359	HD	Annotated	Bother	
N#Cc1nc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2nc1C#N	ZINC000587263459	HD	Annotated	Mild	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(S)nc2[nH]1	ZINC000587265406	HD	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(S)nc2[nH]1	ZINC000587265407	HD	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(S)nc2[nH]1	ZINC000587265408	HD	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(S)nc2[nH]1	ZINC000587265409	HD	Annotated	Bother	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000587265412	HD	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000587265417	HD	Annotated	Bother	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000587265418	HD	Annotated	Bother	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000587265419	HD	Annotated	Bother	
CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c12	ZINC000587265649	HD	Annotated	Bother	
CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c2c1	ZINC000587265846	HD	Annotated	Bother	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587266146	HD	Annotated	Mild	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587266149	HD	Annotated	Mild	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587266152	HD	Annotated	Mild	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587266155	HD	Annotated	Mild	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587266925	HD	Annotated	Reactive	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587266929	HD	Annotated	Reactive	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587266930	HD	Annotated	Reactive	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587266931	HD	Annotated	Reactive	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587267784	HD	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587267785	HD	Annotated	Bother	
O=[N+]([O-])c1cccnc1NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587268549	HD	Annotated	Bother	
CN(C)S(=O)(=O)c1ccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2c1	ZINC000587269826	HD	Annotated	Bother	
CN(C)S(=O)(=O)c1cccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c12	ZINC000587270561	HD	Annotated	Bother	
N[C@@H](CCc1nc2nc(Br)c[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587271026	HD	Annotated	Bother	
N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587271332	HD	Annotated	Bother	
N[C@@H](CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587271621	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2nc(Br)c[nH]c-2n1	ZINC000587271652	HD	Annotated	Bother	
N#Cc1nc(Cl)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000587271731	HD	Annotated	Mild	
COC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000587272130	HD	Annotated	Bother	
COC(=O)c1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000587272152	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cnc2[nH]1	ZINC000587272607	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587272610	HD	Annotated	Bother	
O=[N+]([O-])c1ccn(CCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)n1	ZINC000587273062	HD	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587273154	HD	Annotated	Bother	
N[C@@H](N=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000587273186	HD	Annotated	Bother	
N[C@H](N=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000587273189	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(Br)cnc2[nH]1	ZINC000587273254	HD	Annotated	Bother	
O=C(O)c1cc(F)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000587273271	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(Br)nc2[nH]1	ZINC000587273445	HD	Annotated	Bother	
CCOC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000587273810	HD	Annotated	Bother	
N[C@@H](CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587273814	HD	Annotated	Bother	
N[C@@H](CCc1nc2cccc(S(N)(=O)=O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000587273851	HD	Annotated	Bother	
O=C1CCc2cc3nc([C@@H](O)[C@H](O)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3cc2N1	ZINC000587273890	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccnc(Br)c2[nH]1	ZINC000587273980	HD	Annotated	Bother	
CN(C)C(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000587274081	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cncc(Br)c2[nH]1	ZINC000587274097	HD	Annotated	Bother	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(Br)ccnc2[nH]1	ZINC000587274128	HD	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587274952	HD	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587274953	HD	Annotated	Bother	
NS(=O)(=O)c1cccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c1	ZINC000587275714	HD	Annotated	Anodyne	
C[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276518	HD	Annotated	Bother	
CS(=O)(=O)N1CCC(C(=O)c2c(CO)oc3cc(Br)cnc23)CC1	ZINC000587276522	HD	Annotated	Anodyne	
C[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276523	HD	Annotated	Bother	
C[C@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587277406	HD	Annotated	Bother	
C[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587277407	HD	Annotated	Bother	
C[C@]1(CC(=O)N2CCNC(=O)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587345065	HD	Annotated	Anodyne	
C[C@@]1(CC(=O)N2CCNC(=O)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587345072	HD	Annotated	Anodyne	
C[C@]1(CC(=O)N2CCNC(=O)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587345319	HD	Annotated	Anodyne	
C[C@@]1(CC(=O)N2CCNC(=O)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587345322	HD	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@]2(C=C(CO)O[C@@H](CO)C2=O)[C@H]1c1ccc(F)cc1	ZINC000587357547	HD	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@]2(C=C(CO)O[C@H](CO)C2=O)[C@@H]1c1ccc(F)cc1	ZINC000587357549	HD	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@]2(C=C(CO)O[C@H](CO)C2=O)[C@H]1c1ccc(F)cc1	ZINC000587357551	HD	Annotated	Anodyne	
O=C1c2ccc(O)cc2O[C@]2(C=C(CO)O[C@@H](CO)C2=O)[C@@H]1c1ccc(F)cc1	ZINC000587357553	HD	Annotated	Anodyne	
CCOC(=O)C(C(=O)OCC)c1nc2nc(O)nc(O)c2cc1CC(F)(F)F	ZINC000587369122	HD	Annotated	Anodyne	
COC(=O)c1cc(I)c(-c2ccc3c(O)nc(O)nc3n2)[nH]1	ZINC000587369204	HD	Annotated	Anodyne	
COC(=O)C[C@H](Br)[C@@]1(C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587376893	HD	Annotated	Reactive	
COC(=O)C[C@H](Br)[C@]1(C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587376894	HD	Annotated	Reactive	
COC(=O)C[C@@H](Br)[C@@]1(C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587376897	HD	Annotated	Reactive	
COC(=O)C[C@@H](Br)[C@]1(C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587376898	HD	Annotated	Reactive	
CCOC(=O)c1nnn(C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OCC	ZINC000587391050	HD	Annotated	Anodyne	
CCOC(=O)c1nnn(C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OCC	ZINC000587391051	HD	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587392297	HD	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587392299	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587392300	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587392302	HD	Annotated	Anodyne	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	ZINC000587398373	HD	Annotated	Mild	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	ZINC000587398374	HD	Annotated	Mild	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	ZINC000587398375	HD	Annotated	Mild	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	ZINC000587398376	HD	Annotated	Mild	
CCCN1C(=O)N[C@]2(O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3[C@]12O	ZINC000587401190	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3[C@@]12O	ZINC000587401202	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@]21CC(=O)c2cc(C)cc(N)c2O1	ZINC000587401204	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3[C@]12O	ZINC000587401206	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)O2	ZINC000587408276	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)O2	ZINC000587408287	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H](c3ccccc3)OC[C@H]1O)O2	ZINC000587409179	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H](c3ccccc3)OC[C@H]1O)O2	ZINC000587409183	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@@H](O)[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O)O2	ZINC000587409185	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O)O2	ZINC000587409188	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1ccc(S(C)(=O)=O)cc1)O2	ZINC000587409633	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1ccc(S(C)(=O)=O)cc1)O2	ZINC000587409643	HD	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587409751	HD	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587409757	HD	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccsc2[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587409758	HD	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587409760	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)O2	ZINC000587409990	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)O2	ZINC000587409992	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)O	ZINC000587410429	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)O	ZINC000587410432	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)O	ZINC000587410435	HD	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)O	ZINC000587410436	HD	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587411691	HD	Annotated	Anodyne	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587411707	HD	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587411709	HD	Annotated	Anodyne	
COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587411710	HD	Annotated	Anodyne	
COC(=O)C[C@@H](Br)[C@@]1(C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414606	HD	Annotated	Reactive	
COC(=O)C[C@@H](Br)[C@]1(C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414610	HD	Annotated	Reactive	
COC(=O)C[C@H](Br)[C@@]1(C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414611	HD	Annotated	Reactive	
COC(=O)C[C@H](Br)[C@]1(C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587414613	HD	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)nc(N)nc1N1CCOCC1)[C@@H](C2)C3=O	ZINC000587418291	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1c(Cl)nc(N)nc1N1CCOCC1)[C@@H](C2)C3=O	ZINC000587418309	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587431707	HD	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587431711	HD	Annotated	Anodyne	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587431713	HD	Annotated	Anodyne	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587431714	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(=O)c4cc(OC)cc(OC)c41)[C@@H](C2)C3=O	ZINC000587434820	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(=O)c4cc(OC)cc(OC)c41)[C@@H](C2)C3=O	ZINC000587434821	HD	Annotated	Anodyne	
COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587434934	HD	Annotated	Anodyne	
COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587434937	HD	Annotated	Anodyne	
COC(=O)c1nnn(C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC	ZINC000587437857	HD	Annotated	Anodyne	
COC(=O)c1nnn(C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC	ZINC000587437858	HD	Annotated	Anodyne	
COC(=O)[C@H]1CN(Cc2ccccn2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587440452	HD	Annotated	Anodyne	
COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587440453	HD	Annotated	Anodyne	
COC(=O)[C@H]1CN(Cc2ccccn2)C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587440454	HD	Annotated	Anodyne	
COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587440455	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587441525	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C(=O)OCC)CC1=O	ZINC000587441543	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C(=O)OCC)CC1=O	ZINC000587441545	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587441547	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CC(=O)NCC14CN(C(=O)OC(C)(C)C)C4)[C@@H](C2)C3=O	ZINC000587445622	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CC(=O)NCC14CN(C(=O)OC(C)(C)C)C4)[C@@H](C2)C3=O	ZINC000587445623	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587445636	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3ccccc3[C@]12O	ZINC000587445643	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3ccccc3[C@@]12O	ZINC000587445647	HD	Annotated	Anodyne	
CCCN1C(=O)N[C@]2(O)[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3ccccc3[C@]12O	ZINC000587445651	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)[C@@H](C2)C3=O	ZINC000587448622	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)[C@@H](C2)C3=O	ZINC000587448628	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)[C@@H](C2)C3=O	ZINC000587448706	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)[C@@H](C2)C3=O	ZINC000587448707	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccc(S(=O)(=O)NCCCO)cc1)[C@@H](C2)C3=O	ZINC000587449559	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccc(S(=O)(=O)NCCCO)cc1)[C@@H](C2)C3=O	ZINC000587449563	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccc(S(=O)(=O)NCC(=O)O)cc1)[C@@H](C2)C3=O	ZINC000587450324	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccc(S(=O)(=O)NCC(=O)O)cc1)[C@@H](C2)C3=O	ZINC000587450327	HD	Annotated	Anodyne	
CCOC(=O)[C@H]([C@H]1CCS(=O)(=O)C1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587452186	HD	Annotated	Anodyne	
CCOC(=O)[C@H]([C@H]1CCS(=O)(=O)C1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587452187	HD	Annotated	Anodyne	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587452188	HD	Annotated	Anodyne	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587452190	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H]([C@H](O)[C@H](O)[C@H](O)COCc1ccccc1)[C@@H](C2)C3=O	ZINC000587456654	HD	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H]([C@H](O)[C@H](O)[C@H](O)COCc1ccccc1)[C@@H](C2)C3=O	ZINC000587456657	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](CCl)(C(=NOCC(=O)OC)C(=O)O)CC2=O	ZINC000587460297	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@](CCl)(C(=NOCC(=O)OC)C(=O)O)CC2=O	ZINC000587460299	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)NCCNC(=O)CC(C)=O)CC2=O	ZINC000587472156	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)NCCNC(=O)CC(C)=O)CC2=O	ZINC000587472157	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(Cn1nnc(C(=O)OC)c1C(=O)OC)CC2=O	ZINC000587474908	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(Cn1nnc(C(=O)OC)c1C(=O)OC)CC2=O	ZINC000587474911	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(C=C3C(=C/C1=N\NC(N)=O)[C@@H](O)CN3C)CC2=O	ZINC000587475214	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@]1(C=C3C(=CC1=NNC(N)=O)[C@H](O)CN3C)CC2=O	ZINC000587475218	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@]1(C=C3C(=C/C1=N\NC(N)=O)[C@H](O)CN3C)CC2=O	ZINC000587475219	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@]1(C=C3C(=CC1=NNC(N)=O)[C@@H](O)CN3C)CC2=O	ZINC000587475220	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@]1(C=C3C(=C/C1=N\NC(N)=O)[C@H](O)CN3C)CC2=O	ZINC000587475221	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@]1(C=C3C(=CC1=NNC(N)=O)[C@H](O)CN3C)CC2=O	ZINC000587475222	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@]1(C=C3C(=CC1=NNC(N)=O)[C@@H](O)CN3C)CC2=O	ZINC000587475223	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@]1(C=C3C(=C/C1=N\NC(N)=O)[C@@H](O)CN3C)CC2=O	ZINC000587475224	HD	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)COCc1ccccc1)CC2=O	ZINC000587476509	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H]([C@H](O)[C@H](O)[C@H](O)COCc1ccccc1)CC2=O	ZINC000587476512	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OC)C(=O)C[C@@H]1C(=O)OC	ZINC000587480769	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OC)C(=O)C[C@@H]1C(=O)OC	ZINC000587480779	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OC)C(=O)C[C@H]1C(=O)OC	ZINC000587480783	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OC)C(=O)C[C@H]1C(=O)OC	ZINC000587480788	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2ccc(S(N)(=O)=O)cc21	ZINC000587482919	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ccc(S(N)(=O)=O)cc21	ZINC000587482920	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1ccc3[nH]c(=O)c(=O)[nH]c3c1)CC2=O	ZINC000587487186	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1ccc3[nH]c(=O)c(=O)[nH]c3c1)CC2=O	ZINC000587487197	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1cc(S(N)(=O)=O)cn1C)CC2=O	ZINC000587488773	HD	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1cc(S(N)(=O)=O)cn1C)CC2=O	ZINC000587488782	HD	Annotated	Anodyne	
CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513114	HD	Annotated	Reactive	
CN1C[C@@H](O)C2=CC(=NNC(N)=O)[C@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513116	HD	Annotated	Reactive	
CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513118	HD	Annotated	Reactive	
CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513121	HD	Annotated	Reactive	
CN1C[C@@H](O)C2=C/C(=N\NC(N)=O)[C@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513124	HD	Annotated	Reactive	
CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513126	HD	Annotated	Reactive	
CN1C[C@@H](O)C2=C/C(=N\NC(N)=O)[C@@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513127	HD	Annotated	Reactive	
CN1C[C@@H](O)C2=CC(=NNC(N)=O)[C@@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	ZINC000587513129	HD	Annotated	Reactive	
CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587513369	HD	Annotated	Anodyne	
CC(=O)CC(=O)NCCNC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587513372	HD	Annotated	Anodyne	
Cn1cc(S(N)(=O)=O)cc1[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587532086	HD	Annotated	Anodyne	
Cn1cc(S(N)(=O)=O)cc1[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587532093	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OC	ZINC000587556632	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OC	ZINC000587556640	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OC	ZINC000587556641	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OC	ZINC000587556642	HD	Annotated	Anodyne	
C[C@@H]1CN(C(=O)[C@H]2Cc3nc4nc(O)nc(O)c4cc32)CCN1C(=O)OC(C)(C)C	ZINC000587557550	HD	Annotated	Anodyne	
C[C@@H]1CN(C(=O)[C@@H]2Cc3nc4nc(O)nc(O)c4cc32)CCN1C(=O)OC(C)(C)C	ZINC000587557551	HD	Annotated	Anodyne	
CC(=O)n1nc(N2C(=O)C=C(c3ccc4c(O)nc(O)nc4n3)C2=O)c2ccccc21	ZINC000587557929	HD	Annotated	Anodyne	
O=C1c2ccccc2N/C(=C/N2CCOCC2)N1Cc1ccc2c(O)nc(O)nc2n1	ZINC000587557935	HD	Annotated	Anodyne	
O=C1c2ccccc2N/C(=C\N2CCOCC2)N1Cc1ccc2c(O)nc(O)nc2n1	ZINC000587557936	HD	Annotated	Anodyne	
COC(=O)[C@H]1C[C@H]2c3nc4nc(O)nc(O)c4cc3C[C@@H]1N2C(=O)OC(C)(C)C	ZINC000587558087	HD	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@H]2c3nc4nc(O)nc(O)c4cc3C[C@@H]1N2C(=O)OC(C)(C)C	ZINC000587558223	HD	Annotated	Anodyne	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1Cc2nc3nc(O)nc(O)c3cc21	ZINC000587558829	HD	Annotated	Anodyne	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21	ZINC000587558830	HD	Annotated	Anodyne	
O=C(CCc1cc2c(O)nc(O)nc2nc1-c1ccccc1)ON1C(=O)CCC1=O	ZINC000587558906	HD	Annotated	Mild	
CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OC	ZINC000587559417	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OC	ZINC000587559432	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OC	ZINC000587559435	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OC	ZINC000587559437	HD	Annotated	Anodyne	
COC(=O)[C@@H]1c2nc3nc(O)nc(O)c3cc2[C@H]2CC3(C[C@@H]21)OCC(C)(C)CO3	ZINC000587563259	HD	Annotated	Anodyne	
COC(=O)[C@@H]1c2nc3nc(O)nc(O)c3cc2[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3	ZINC000587563261	HD	Annotated	Anodyne	
COC(=O)[C@@H]1c2nc3nc(O)nc(O)c3cc2[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3	ZINC000587563262	HD	Annotated	Anodyne	
COC(=O)[C@@H]1c2nc3nc(O)nc(O)c3cc2[C@@H]2CC3(C[C@@H]12)OCC(C)(C)CO3	ZINC000587563264	HD	Annotated	Anodyne	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587563678	HD	Annotated	Anodyne	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587563683	HD	Annotated	Anodyne	
CN(CCCC(=O)O)S(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587564111	HD	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2nc(Br)c[nH]c-2n1	ZINC000587566365	HD	Annotated	Anodyne	
O=Cc1ccc(OCCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1	ZINC000587566543	HD	Annotated	Anodyne	
Cn1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc2c1c(O)nc(=O)n2C	ZINC000587576235	HD	Annotated	Anodyne	
Cn1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc2c1c(O)nc(=O)n2C	ZINC000587576254	HD	Annotated	Anodyne	
Cn1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc2c1c(O)nc(=O)n2C	ZINC000587576256	HD	Annotated	Anodyne	
Cn1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc2c1c(O)nc(=O)n2C	ZINC000587576257	HD	Annotated	Anodyne	
CN(C)c1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(=O)n(C)c(=O)n1C	ZINC000587583310	HD	Annotated	Anodyne	
CN(C)c1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(=O)n(C)c(=O)n1C	ZINC000587583311	HD	Annotated	Anodyne	
CN(C)c1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(=O)n(C)c(=O)n1C	ZINC000587583312	HD	Annotated	Anodyne	
CN(C)c1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(=O)n(C)c(=O)n1C	ZINC000587583313	HD	Annotated	Anodyne	
N#CCNC(=O)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587584431	HD	Annotated	Mild	
N#CCNC(=O)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587584432	HD	Annotated	Mild	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12COC(CN1CCOCC1)=CC2=O	ZINC000587594571	HD	Annotated	Mild	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12COC(CN1CCOCC1)=CC2=O	ZINC000587594578	HD	Annotated	Mild	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12COC(CN1CCOCC1)=CC2=O	ZINC000587594580	HD	Annotated	Mild	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12COC(CN1CCOCC1)=CC2=O	ZINC000587594583	HD	Annotated	Mild	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=C(CN1CCOCC1)OCC2=O	ZINC000587594981	HD	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(CN1CCOCC1)OCC2=O	ZINC000587594984	HD	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=C(CN1CCOCC1)OCC2=O	ZINC000587594987	HD	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(CN1CCOCC1)OCC2=O	ZINC000587594989	HD	Annotated	Anodyne	
COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2	ZINC000587596237	HD	Annotated	Anodyne	
COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2	ZINC000587596238	HD	Annotated	Anodyne	
COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2	ZINC000587596239	HD	Annotated	Anodyne	
COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2	ZINC000587596240	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1nccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605182	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1nccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605183	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1nccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605184	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1nccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605185	HD	Annotated	Anodyne	
CC1(C)O[C@@H](CO)[C@@H]([C@@H](O)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)O1	ZINC000587606351	HD	Annotated	Anodyne	
CC1(C)O[C@@H](CO)[C@@H]([C@@H](O)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)O1	ZINC000587606352	HD	Annotated	Anodyne	
CC1(C)O[C@@H](CO)[C@@H]([C@@H](O)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)O1	ZINC000587606354	HD	Annotated	Anodyne	
CC1(C)O[C@@H](CO)[C@@H]([C@@H](O)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)O1	ZINC000587606355	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1ccnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587606945	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1ccnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587606946	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1ccnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587606947	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1ccnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587606948	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1cnc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	ZINC000587611022	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1cnc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	ZINC000587611023	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1cnc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	ZINC000587611024	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)n1cnc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	ZINC000587611025	HD	Annotated	Anodyne	
CC(=O)CC(=O)NCCNC(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12	ZINC000587622612	HD	Annotated	Anodyne	
CCOC(=O)c1nnn(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)c1C(=O)OCC	ZINC000587650681	HD	Annotated	Anodyne	
CN1CCN(S(=O)(=O)c2ccc(-n3ncc4ccc(Cl)cc4c3=O)nc2)CC1	ZINC000587653594	HD	Annotated	Anodyne	
O=C(CS(=O)(=O)Cn1cc(Cl)cn1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587653682	HD	Annotated	Anodyne	
O=c1c2cc(Cl)ccc2cnn1-c1ncccc1S(=O)(=O)N1CCOCC1	ZINC000587654509	HD	Annotated	Anodyne	
CN1CCN(S(=O)(=O)c2cccnc2-n2ncc3ccc(Cl)cc3c2=O)CC1	ZINC000587654617	HD	Annotated	Anodyne	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587654860	HD	Annotated	Anodyne	
O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)N2CCOCC2)cn1	ZINC000587655118	HD	Annotated	Anodyne	
Cn1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(=O)n(C)c1=O	ZINC000587657598	HD	Annotated	Anodyne	
C[C@H](NS(C)(=O)=O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	ZINC000587657609	HD	Annotated	Anodyne	
C[C@@H](NS(C)(=O)=O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	ZINC000587657611	HD	Annotated	Anodyne	
CN(CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)S(C)(=O)=O	ZINC000587658401	HD	Annotated	Anodyne	
Cn1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(=O)n(C)c1=O	ZINC000587659963	HD	Annotated	Anodyne	
O=C(Cn1ncn2nccc2c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587660479	HD	Annotated	Anodyne	
O=C(CN1CCS(=O)(=O)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587662116	HD	Annotated	Anodyne	
O=C(N[C@H]1CCS(=O)(=O)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587662187	HD	Annotated	Anodyne	
O=C(N[C@@H]1CCS(=O)(=O)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587662189	HD	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)CC(=O)NN)c(=O)c3ccccc23)c(O)c1	ZINC000587666958	HD	Annotated	Reactive	
CCN(CC)c1ccc(-c2nn(CCS(N)(=O)=O)c(=O)c3ccccc23)c(O)c1	ZINC000587667464	HD	Annotated	Anodyne	
CCN(CC)c1ccc(-c2nn(C(=O)Cn3cnnn3)c(=O)c3ccccc23)c(O)c1	ZINC000587668109	HD	Annotated	Anodyne	
CCOc1ccc(-c2nn(C(=O)CC(=O)NN)c(=O)c3ccccc23)cc1OCC	ZINC000587671320	HD	Annotated	Reactive	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587753167	HD	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587753172	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587753174	HD	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587753176	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587756014	HD	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587756015	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587756016	HD	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3c(c(O)nc(=O)n3C)n2C)N1	ZINC000587756017	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587760492	HD	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587760493	HD	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587760494	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587760497	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587761525	HD	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587761526	HD	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587761527	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(C[C@H](N)C(=O)O)CC2=O)N1	ZINC000587761528	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587761949	HD	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587761951	HD	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587761952	HD	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587761953	HD	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587763028	HD	Annotated	Mild	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587763029	HD	Annotated	Mild	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587763030	HD	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	ZINC000587763031	HD	Annotated	Mild	
COc1ccc(C=O)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	ZINC000587787706	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587789412	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587789417	HD	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587789424	HD	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587789426	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587790430	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587790432	HD	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587790433	HD	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)N3CCNC(=O)C3=C2)N1	ZINC000587790436	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587840302	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587840303	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587840304	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587840305	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(CN[C@@H]2CCS(=O)(=O)C2)N1	ZINC000587842018	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(CN[C@H]2CCS(=O)(=O)C2)N1	ZINC000587842019	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(CN[C@@H]2CCS(=O)(=O)C2)N1	ZINC000587842020	HD	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(CN[C@H]2CCS(=O)(=O)C2)N1	ZINC000587842021	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587842516	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587842517	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587842518	HD	Annotated	Anodyne	
CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587842519	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(CN[C@@H]2CCS(=O)(=O)C2)N1	ZINC000587842894	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(CN[C@H]2CCS(=O)(=O)C2)N1	ZINC000587842895	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(CN[C@@H]2CCS(=O)(=O)C2)N1	ZINC000587842896	HD	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(CN[C@H]2CCS(=O)(=O)C2)N1	ZINC000587842897	HD	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000587863018	HD	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCS(=O)(=O)CC1	ZINC000587864677	HD	Annotated	Anodyne	
CCN=c1nc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)[nH]c(=NCC)[nH]1	ZINC000587868681	HD	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCS(=O)(=O)CC1	ZINC000587869497	HD	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1ncn2nccc2c1=O	ZINC000587869757	HD	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000587869913	HD	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000587869914	HD	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000587870171	HD	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nn(C)c(=O)n(C)c1=O	ZINC000587871697	HD	Annotated	Anodyne	
CCOC(=O)c1nn(-c2ncnc3c2c(Br)nn3C)c(OCC)c1C#N	ZINC000587876247	HD	Annotated	Mild	
CCOC(=O)c1nn(C(=O)c2nn(CC)cc2Br)c(OCC)c1C#N	ZINC000587876581	HD	Annotated	Mild	
CCOC(=O)c1nn(C(=O)c2c(Br)c(C)nn2C)c(OCC)c1C#N	ZINC000587876862	HD	Annotated	Mild	
CCOC(=O)c1nn(C(=O)Cn2ncc(Br)c2C)c(OCC)c1C#N	ZINC000587876937	HD	Annotated	Mild	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)n1nc2cc1oc1ccc(F)cc21	ZINC000587877002	HD	Annotated	Anodyne	
CCOC(=O)c1nn(C(=O)Cn2cc(Br)c(C)n2)c(OCC)c1C#N	ZINC000587877175	HD	Annotated	Mild	
CCOC(=O)c1nn(C(=O)c2nn(C)c(C)c2Br)c(OCC)c1C#N	ZINC000587877182	HD	Annotated	Mild	
COC(=O)c1nn(CC(N)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587885409	HD	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCCOCCO)nc1	ZINC000587887590	HD	Annotated	Mild	
NNC(=O)c1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	ZINC000587890952	HD	Annotated	Reactive	
CCCn1c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O	ZINC000587890971	HD	Annotated	Mild	
O=C(O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc1=O	ZINC000587891108	HD	Annotated	Mild	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncn(Cc2ncon2)c1=O	ZINC000587891264	HD	Annotated	Mild	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1S(N)(=O)=O	ZINC000587895878	HD	Annotated	Mild	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O	ZINC000587896549	HD	Annotated	Mild	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O	ZINC000587896923	HD	Annotated	Mild	
Nc1ncc(S(=O)(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	ZINC000587897214	HD	Annotated	Mild	
COc1ccc(Cl)cc1C#C/C=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O	ZINC000587899313	HD	Annotated	Mild	
COc1ccc(Cl)cc1C#C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O	ZINC000587899314	HD	Annotated	Mild	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O	ZINC000587935760	HD	Annotated	Bother	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1O	ZINC000587938460	HD	Annotated	Anodyne	
COC(=O)Cc1cc(OC)n(-c2nn(-c3ncccn3)cc2Br)c1OC	ZINC000587939001	HD	Annotated	Anodyne	
O=C1Cc2c3c(n(-c4nn(-c5ncccn5)cc4Br)c2O1)OC(=O)C3	ZINC000587939869	HD	Annotated	Anodyne	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cc3cnccc3c(Br)n2)c1O	ZINC000587939977	HD	Annotated	Anodyne	
CCOc1cc(-n2c(O)c(CC(=O)O)c(CC(=O)O)c2O)c(Cl)cc1C(=O)O	ZINC000587940458	HD	Annotated	Anodyne	
O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cc(C(=O)O)ncc2Br)c1O	ZINC000587940753	HD	Annotated	Anodyne	
O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cc(C(=O)O)ncc2Br)c1O	ZINC000587940759	HD	Annotated	Anodyne	
N[C@@H](CCOc1ccc(O)n1-c1nn(-c2ncccn2)cc1Br)C(=O)O	ZINC000587940968	HD	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cnc(C)c(Br)n2)c1OC	ZINC000587941523	HD	Annotated	Anodyne	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1c[nH]cc(Br)c1=O	ZINC000587941582	HD	Annotated	Anodyne	
N[C@@H](CCOc1ccc(O)n1-c1cc(C(=O)O)ncc1Br)C(=O)O	ZINC000587941697	HD	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2c[nH]cc(Br)c2=O)c1OC	ZINC000587942376	HD	Annotated	Anodyne	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cnc(C)c(Br)n1	ZINC000587942445	HD	Annotated	Anodyne	
O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)c(CC(=O)O)c(CC(=O)O)c1O	ZINC000587944145	HD	Annotated	Anodyne	
O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)c(CC(=O)O)c(CC(=O)O)c1O	ZINC000587944146	HD	Annotated	Anodyne	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2n[nH]c(-c3ccccc3F)n2)c1OC	ZINC000587944738	HD	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1OC	ZINC000587945000	HD	Annotated	Anodyne	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2n[nH]c(-c3ccccc3F)n2)c1OC	ZINC000587945011	HD	Annotated	Anodyne	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1nc(N2CCCCC2)ncc1F	ZINC000587945793	HD	Annotated	Anodyne	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nc(N3CCCCC3)ncc2F)c1OC	ZINC000587946091	HD	Annotated	Anodyne	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1n[nH]c(-c2ccccc2F)n1	ZINC000587946351	HD	Annotated	Anodyne	
O=C(O)Cc1cc(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O	ZINC000587946400	HD	Annotated	Anodyne	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1O	ZINC000587946640	HD	Annotated	Anodyne	
O=C(O)[C@H]1C(c2nc3c(Br)cnc(Br)c3[nH]2)[C@@H]1C(=O)O	ZINC000587970292	HD	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](c2nc3c(Br)cnc(Br)c3[nH]2)[C@H]1C(=O)O	ZINC000587970295	HD	Annotated	Anodyne	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1	ZINC000587970297	HD	Annotated	Anodyne	
O=C(O)[C@H]1C(c2nc3c(I)cnc(Cl)c3[nH]2)[C@@H]1C(=O)O	ZINC000587970536	HD	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)[C@H]1C(=O)O	ZINC000587970537	HD	Annotated	Anodyne	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000587970538	HD	Annotated	Anodyne	
O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NN3CCOCC3)c(F)cc1-2	ZINC000059029494	HD	Annotated	Anodyne	
C#C[C@H](Cc1cccc(F)c1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O	ZINC000059185907	HD	Annotated	Mild	
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	ZINC000059774714	HD	Annotated	Mild	 
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	ZINC000059774716	HD	Annotated	Mild	 
Cc1cc2c(c(C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O	ZINC000059775313	HD	Annotated	Anodyne	 
Cc1cc2c(c(C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccccc1)CC2=O	ZINC000059775321	HD	Annotated	Anodyne	 
Cc1cc2c(c(C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H](c1ccccc1)CC2=O	ZINC000059775328	HD	Annotated	Anodyne	 
Cc1cc2c(c(C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O[C@@H](c1ccccc1)CC2=O	ZINC000059775335	HD	Annotated	Anodyne	 
C[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@H]1O	ZINC000059776252	HD	Annotated	Anodyne	 
C[C@@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@H]1O	ZINC000059776258	HD	Annotated	Anodyne	 
C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000059776275	HD	Annotated	Anodyne	 
C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000059776277	HD	Annotated	Anodyne	 
C[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059776453	HD	Annotated	Anodyne	 
C[C@@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059776457	HD	Annotated	Anodyne	 
CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(CCC)CC3)c(C)c2c1=O	ZINC000059784908	HD	Annotated	Anodyne	 
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccco2)C1	ZINC000059833506	HD	Annotated	Anodyne	
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccco2)C1	ZINC000059833507	HD	Annotated	Anodyne	
CN(c1ccc(C(=O)NC[C@H]2CN(c3ccccc3)CCN2)cc1)S(C)(=O)=O	ZINC000006013398	HD	Annotated	Anodyne	
O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)C(=O)N/N=C\C=C\c1ccc([N+](=O)[O-])o1	ZINC000006018918	HD	Annotated	Reactive	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000006030551	HD	Annotated	Mild	in-vitro
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000006030555	HD	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]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000006030556	HD	Annotated	Mild	in-vitro
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)[C@H](O)CC=C(CO)CO)C1=O	ZINC000006066989	HD	Annotated	Mild	in-vitro
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)[C@H](O)CC=C(CO)CO)C1=O	ZINC000006067119	HD	Annotated	Mild	in-vitro
Cc1cnc(C(=O)CCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c12	ZINC000006072052	HD	Annotated	Anodyne	in-vitro
C(=N/NC1=NCCN1)\C1c2ccccc2C(/C=N/NC2=NCCN2)c2ccccc21	ZINC000006117150	HD	Annotated	Mild	
N#Cc1nc(C#N)n(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1	ZINC000006244587	HD	Annotated	Mild	
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1	ZINC000006244602	HD	Annotated	Mild	
C=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	ZINC000006343475	HD	Annotated	Mild	
O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1	ZINC000006344198	HD	Annotated	Anodyne	
CCOC(=O)[C@@]1(C(=O)/C([N+]#N)=C(\O)OCC)CCN(C(=O)c2ccccc2)C1=O	ZINC000006385442	HD	Annotated	Mild	 
CCOC(=O)[C@]1(C(=O)/C([N+]#N)=C(\O)OCC)CCN(C(=O)c2ccccc2)C1=O	ZINC000006385444	HD	Annotated	Mild	 
COc1cc([C@H]2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)cc(OC)c1O	ZINC000006403499	HD	Annotated	Anodyne	
COc1ccc(NC(=O)CC/C(CC(=O)c2ccco2)=N/NC(=O)C(N)=O)cc1	ZINC000006411296	HD	Annotated	Reactive	
Cc1ccc(S(=O)(=O)C2=c3ncccc3=C3C(=O)c4ccccc4C(=O)[C@H]32)cc1	ZINC000006487310	HD	Annotated	Clean	
CC(=O)O[C@@H]1C(=O)[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]1[C@]23C	ZINC000006488581	HD	Annotated	Anodyne	
CO[C@@]12CCCN3C(=O)c4cc(Br)c(Br)n4[C@]31NC(=N)N2	ZINC000060274319	HD	Annotated	Anodyne	
CCOC(=O)CCNC(=O)N1CCC[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1	ZINC000061688089	HD	Annotated	Clean	 
CCOC(=O)CCNC(=O)N1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1	ZINC000061688090	HD	Annotated	Clean	 
CCCN(CCC)Cc1c(C(=O)N/N=C\c2ccncc2)nnn1-c1nonc1N	ZINC000061878117	HD	Annotated	Reactive	 
CCCN(CCC)Cc1c(C(=O)N/N=C\c2ccoc2)nnn1-c1nonc1N	ZINC000061878118	HD	Annotated	Reactive	 
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@](C)(C(=O)NS(=O)(=O)C2CC2)C1	ZINC000061895880	HD	Annotated	Anodyne	 
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@@](C)(C(=O)NS(=O)(=O)C2CC2)C1	ZINC000061895881	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc3snnc3c2)C1	ZINC000061895986	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3snnc3c2)C1	ZINC000061895987	HD	Annotated	Anodyne	 
COc1ccc(CCNC(=O)Nc2nnc([C@H]3C[C@H](O)[C@@H](CO)O3)s2)cc1OC	ZINC000061896138	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)Cc2ccc(OC)c(OC)c2)C1	ZINC000061897427	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)Cc2ccc(OC)c(OC)c2)C1	ZINC000061897430	HD	Annotated	Anodyne	 
COc1ccc(CC(=O)N2CC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)cc1OC	ZINC000061898260	HD	Annotated	Anodyne	 
COc1ccc(CC(=O)N2CC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)cc1OC	ZINC000061898264	HD	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1ccco1	ZINC000061898413	HD	Annotated	Anodyne	 
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1ccco1	ZINC000061898417	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)nn1C	ZINC000061902826	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)nn1C	ZINC000061902827	HD	Annotated	Anodyne	 
COC(=O)c1ccc(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)cc1	ZINC000061903410	HD	Annotated	Anodyne	 
COC(=O)c1ccc(C(=O)N2CCC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)cc1	ZINC000061903411	HD	Annotated	Anodyne	 
O=C(NCCc1cccs1)Nc1ccc2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]c2c1	ZINC000061903512	HD	Annotated	Anodyne	 
COc1ccc(CCNC(=O)Nc2nnc([C@@H]3C[C@H](O)[C@@H](CO)O3)s2)cc1OC	ZINC000061905262	HD	Annotated	Anodyne	 
COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2ccco2)c1	ZINC000061905326	HD	Annotated	Anodyne	 
COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2ccco2)c1	ZINC000061905327	HD	Annotated	Anodyne	 
COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2cccc(F)c2)cc1	ZINC000061905578	HD	Annotated	Anodyne	 
COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2cccc(F)c2)cc1	ZINC000061905579	HD	Annotated	Anodyne	 
Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1	ZINC000061905763	HD	Annotated	Mild	 
Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1	ZINC000061905764	HD	Annotated	Mild	 
Cc1cc(C(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(F)cc2F)nn1C	ZINC000061905877	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(F)cc2F)nn1C	ZINC000061905878	HD	Annotated	Anodyne	 
O=C(NCc1cccs1)c1ccc2sc(C3=C[C@@H](O)[C@@H](O)[C@@H](CO)O3)nc2c1	ZINC000061906206	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cncc(Br)c2)C1	ZINC000061906306	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cncc(Br)c2)C1	ZINC000061906307	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C(=O)OC)cc2)C1	ZINC000061906616	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C(=O)OC)cc2)C1	ZINC000061906617	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cc(C(C)(C)C)nn2C)C1	ZINC000061908328	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C(C)(C)C)nn2C)C1	ZINC000061908329	HD	Annotated	Anodyne	 
O=C(Cn1cc(-c2ccccn2)nn1)NS(=O)(=O)c1cccc(OC(F)F)c1	ZINC000061908449	HD	Annotated	Anodyne	 
OC[C@@H]1CN(Cc2cccs2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1	ZINC000061908692	HD	Annotated	Anodyne	 
O=C(Nc1nnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)s1)Nc1cccc2c1CCCC2	ZINC000061908906	HD	Annotated	Anodyne	 
COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	ZINC000061921214	HD	Annotated	Anodyne	 
Cc1ccc([C@H]2N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	ZINC000061921235	HD	Annotated	Anodyne	 
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000061921565	HD	Annotated	Anodyne	 
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000061921581	HD	Annotated	Anodyne	 
C[C@@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000061921628	HD	Annotated	Anodyne	 
C[C@H](O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000061921629	HD	Annotated	Anodyne	 
C[C@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000061921630	HD	Annotated	Anodyne	 
C[C@@H](O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000061921631	HD	Annotated	Anodyne	 
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000061921766	HD	Annotated	Anodyne	 
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000061921769	HD	Annotated	Anodyne	 
CNC[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000061921807	HD	Annotated	Anodyne	 
CNC[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000061921808	HD	Annotated	Anodyne	 
CNC[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000061921809	HD	Annotated	Anodyne	 
C[C@@H]1Cn2cnc(C(=O)NCc3ccc(CNC(=O)OC(C)(C)C)cc3)c2C(=O)N1	ZINC000061921865	HD	Annotated	Anodyne	 
C[C@H]1Cn2cnc(C(=O)NCc3ccc(CNC(=O)OC(C)(C)C)cc3)c2C(=O)N1	ZINC000061921867	HD	Annotated	Anodyne	 
COCCCN1C(=O)[C@@H](CC(=O)NC2CCCC2)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921908	HD	Annotated	Anodyne	 
COCCCN1C(=O)[C@H](CC(=O)NC2CCCC2)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921910	HD	Annotated	Anodyne	 
CCCCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921981	HD	Annotated	Anodyne	 
CCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCOCC2)=C1C	ZINC000061921982	HD	Annotated	Anodyne	 
CNC[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000061922113	HD	Annotated	Anodyne	 
CNC[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000061922114	HD	Annotated	Anodyne	 
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCC3CC3)O[C@H](CO)[C@H]1O2	ZINC000061922788	HD	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NCCCN(C)C)C1	ZINC000061922954	HD	Annotated	Anodyne	 
CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1	ZINC000061922957	HD	Annotated	Anodyne	 
CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccccc1	ZINC000061923460	HD	Annotated	Anodyne	 
CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccccc1	ZINC000061923463	HD	Annotated	Anodyne	 
COc1ccc(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)c(OC)c1	ZINC000061925752	HD	Annotated	Anodyne	 
COc1ccc(C(=O)N2CCC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)c(OC)c1	ZINC000061925753	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2c(OC)cccc2OC)C1	ZINC000061926100	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2c(OC)cccc2OC)C1	ZINC000061926101	HD	Annotated	Anodyne	 
Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(F)cc1F	ZINC000061926369	HD	Annotated	Anodyne	 
Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(F)cc1F	ZINC000061926370	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccc(OC(F)F)cc2)C1	ZINC000061927106	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccc(OC(F)F)cc2)C1	ZINC000061927107	HD	Annotated	Anodyne	 
CCc1nc2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(CC)CCOC	ZINC000061927337	HD	Annotated	Anodyne	 
Cc1cnc(CNC(=O)c2ccc3sc([C@H]4C[C@H](O)[C@@H](CO)O4)nc3c2)cn1	ZINC000061927811	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CCC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)nn1C(C)(C)C	ZINC000061927973	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)nn1C(C)(C)C	ZINC000061927975	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(OC)cc2OC)C1	ZINC000061928466	HD	Annotated	Anodyne	 
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(OC)cc2OC)C1	ZINC000061928469	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CCC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)n(C(C)(C)C)n1	ZINC000061928744	HD	Annotated	Anodyne	 
Cc1cc(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)n(C(C)(C)C)n1	ZINC000061928746	HD	Annotated	Anodyne	 
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc(F)c1	ZINC000061929027	HD	Annotated	Mild	 
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc(F)c1	ZINC000061929029	HD	Annotated	Mild	 
CCNC(=O)N(C)c1c(CC)nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn12	ZINC000061929174	HD	Annotated	Anodyne	 
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@](C)(C(=O)NS(=O)(=O)C2CC2)C1	ZINC000061929589	HD	Annotated	Anodyne	 
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@](C)(C(=O)NS(=O)(=O)C2CC2)C1	ZINC000061929590	HD	Annotated	Anodyne	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N/Cc1ccccc1	ZINC000061942177	HD	Annotated	Mild	 
CCC/N=C1\N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12	ZINC000061942229	HD	Annotated	Mild	 
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N/C	ZINC000061942243	HD	Annotated	Mild	 
CC(=O)Nc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1	ZINC000061942510	HD	Annotated	Mild	 
CC(=O)Nc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3[C@H]2C#N)cc1	ZINC000061942511	HD	Annotated	Mild	 
CCOC(=O)c1cc2c(c(CCO)n1)[C@H](CCO)N(S(=O)(=O)C(C)(C)C)C2	ZINC000061943327	HD	Annotated	Anodyne	 
CCOC(=O)c1cc2c(c(CCO)n1)[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C2	ZINC000061943342	HD	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SC)N1[C@@]2(Cc1ccccc1)C(=O)OC	ZINC000061944581	HD	Annotated	Anodyne	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SC)N21	ZINC000061944612	HD	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccccc3)N1[C@@]2(CC)C(=O)OC	ZINC000061944625	HD	Annotated	Anodyne	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21	ZINC000061944635	HD	Annotated	Anodyne	 
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21	ZINC000061944636	HD	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C)cc3)N1[C@@]2(C)C(=O)OC	ZINC000061944657	HD	Annotated	Anodyne	 
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccccc3)N1[C@@]2(C)C(=O)OC	ZINC000061944658	HD	Annotated	Anodyne	 
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21	ZINC000061944667	HD	Annotated	Mild	 
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21	ZINC000061944669	HD	Annotated	Anodyne	 
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21	ZINC000061944671	HD	Annotated	Anodyne	 
C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O	ZINC000061944839	HD	Annotated	Mild	 
O=S1(=O)[C@H]2C[C@H](CO)O[C@@]2(CO)CN1Cc1ccc(-c2ccc(F)cc2)cc1	ZINC000061944843	HD	Annotated	Anodyne	 
C[C@H](OC(=O)NCCCO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	ZINC000061944986	HD	Annotated	Anodyne	
C[C@@H]1O[C@@H](OCCCNC(=O)O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O	ZINC000061944990	HD	Annotated	Anodyne	
Cc1ccc(NC(=O)c2ncn(CC(=O)N3CCN(c4ccccn4)CC3)n2)cc1C	ZINC000061945188	HD	Annotated	Anodyne	 
CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccccc1	ZINC000061947109	HD	Annotated	Anodyne	 
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000061948353	HD	Annotated	Anodyne	 
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000061948376	HD	Annotated	Anodyne	 
O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1	ZINC000061948435	HD	Annotated	Anodyne	 
O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000061948466	HD	Annotated	Anodyne	 
O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000061948477	HD	Annotated	Anodyne	 
O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000061948481	HD	Annotated	Anodyne	 
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1	ZINC000061948486	HD	Annotated	Anodyne	 
O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000061948513	HD	Annotated	Anodyne	 
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000061948574	HD	Annotated	Anodyne	 
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1	ZINC000061948583	HD	Annotated	Anodyne	 
O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO	ZINC000061948592	HD	Annotated	Anodyne	 
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1	ZINC000061948608	HD	Annotated	Anodyne	 
C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O	ZINC000061948757	HD	Annotated	Mild	 
CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1	ZINC000061949113	HD	Annotated	Anodyne	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)cc1	ZINC000061949129	HD	Annotated	Anodyne	 
CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C(C)(C)C)cc1	ZINC000061949150	HD	Annotated	Anodyne	 
CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)c(Cl)c1	ZINC000061949157	HD	Annotated	Anodyne	 
CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C(F)(F)F)cc1	ZINC000061949161	HD	Annotated	Anodyne	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1	ZINC000061949185	HD	Annotated	Anodyne	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1	ZINC000061949190	HD	Annotated	Anodyne	 
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1	ZINC000061949194	HD	Annotated	Anodyne	 
CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1	ZINC000061949214	HD	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)c(Cl)c1	ZINC000061949222	HD	Annotated	Anodyne	 
Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3cc(Cl)ccc32)n[nH]1	ZINC000618005653	HD	Annotated	Anodyne	
C[C@H](O)[C@H](O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12	ZINC000618005932	HD	Annotated	Anodyne	
C[C@H](O)[C@@H](O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12	ZINC000618005933	HD	Annotated	Anodyne	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cccc[n+]2[O-])CC1	ZINC000618007698	HD	Annotated	Reactive	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cccnc2O)CC1	ZINC000618007700	HD	Annotated	Reactive	
COC(=O)[C@H](CSSCCN(C)C)NC(=O)Cc1ccc(OC)cc1OC	ZINC000618007724	HD	Annotated	Reactive	
Cc1cnc(C(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)cn1	ZINC000618007814	HD	Annotated	Reactive	
Cc1cnc(C(=O)N2CCC[C@@H](C(=O)NCCSSCCN(C)C)C2)cn1	ZINC000618007815	HD	Annotated	Reactive	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCSSCCN(C)C)cc1	ZINC000618008616	HD	Annotated	Reactive	
CN(C)CCSSCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C	ZINC000618009006	HD	Annotated	Reactive	
Cc1ccc(S(=O)(=O)NCC(=O)NCCCSSCCN(C)C)cc1	ZINC000618009340	HD	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(O)cn2)C1	ZINC000618010005	HD	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(O)nn2)C1	ZINC000618011761	HD	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(O)no2)C1	ZINC000618011795	HD	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CCN(C(=O)c2ccc3nn[nH]c3c2)C1	ZINC000618011809	HD	Annotated	Reactive	
NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1ccco1	ZINC000618012312	HD	Annotated	Anodyne	
NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H]1NC(=O)[C@@H]2[C@H](N1)SC[C@H]2c1ccco1	ZINC000618012319	HD	Annotated	Anodyne	
NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H]1NC(=O)[C@H]2[C@@H](c3ccco3)CS[C@H]2N1	ZINC000618012320	HD	Annotated	Anodyne	
NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccco1	ZINC000618012321	HD	Annotated	Anodyne	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cccnc1-n1cccn1	ZINC000618012440	HD	Annotated	Anodyne	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1cccnc1-n1cccn1	ZINC000618012445	HD	Annotated	Anodyne	
O=C(CCN1NC(=O)CCC1=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1	ZINC000618012941	HD	Annotated	Anodyne	
CCc1nc(C2(NC(=O)C[C@@H]3C(=O)N[C@@H](c4ncccn4)N[C@H]3C)CCCC2)no1	ZINC000618013278	HD	Annotated	Anodyne	
CCc1nc(C2(NC(=O)C[C@@H]3C(=O)N[C@H](c4ncccn4)N[C@H]3C)CCCC2)no1	ZINC000618013280	HD	Annotated	Anodyne	
CCc1nc(C2(NC(=O)C[C@@H]3C(=O)N[C@@H](c4ncccn4)N[C@@H]3C)CCCC2)no1	ZINC000618013281	HD	Annotated	Anodyne	
CCc1nc(C2(NC(=O)C[C@@H]3C(=O)N[C@H](c4ncccn4)N[C@@H]3C)CCCC2)no1	ZINC000618013282	HD	Annotated	Anodyne	
Cc1nc(CN2CCN(C(=O)CC[C@@H]3NC(=O)[C@H]4CCCC[C@@H]4N3)CC2)cs1	ZINC000618013369	HD	Annotated	Anodyne	
Cc1nc(CN2CCN(C(=O)CC[C@@H]3NC(=O)[C@H]4CCCC[C@H]4N3)CC2)cs1	ZINC000618013381	HD	Annotated	Anodyne	
Cc1nc(CN2CCN(C(=O)CC[C@@H]3NC(=O)[C@@H]4CCCC[C@H]4N3)CC2)cs1	ZINC000618013382	HD	Annotated	Anodyne	
Cc1nc(CN2CCN(C(=O)CC[C@@H]3NC(=O)[C@@H]4CCCC[C@@H]4N3)CC2)cs1	ZINC000618013383	HD	Annotated	Anodyne	
CC(=O)[C@@H]1S[C@@H]2N[C@H](CN(C)CC(=O)Nc3ccc(Cl)cc3)NC(=O)[C@H]2[C@@H]1C	ZINC000618013440	HD	Annotated	Anodyne	
CC(=O)[C@@H]1S[C@@H]2N[C@H](CN(C)CC(=O)Nc3ccc(Cl)cc3)NC(=O)[C@@H]2[C@@H]1C	ZINC000618013444	HD	Annotated	Anodyne	
CC(=O)[C@@H]1S[C@@H]2N[C@H](CN(C)CC(=O)Nc3ccc(Cl)cc3)NC(=O)[C@@H]2[C@H]1C	ZINC000618013445	HD	Annotated	Anodyne	
CC(=O)[C@@H]1S[C@@H]2N[C@H](CN(C)CC(=O)Nc3ccc(Cl)cc3)NC(=O)[C@H]2[C@H]1C	ZINC000618013446	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2Cc2ccc(OC)cc2)n1	ZINC000618013644	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2Cc2ccc(OC)cc2)n1	ZINC000618013645	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2Cc2ccc(OC)cc2)n1	ZINC000618013646	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2Cc2ccc(OC)cc2)n1	ZINC000618013647	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)C(=O)Cc1csc(Cc2ccccn2)n1	ZINC000618014333	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)C(=O)Cc1csc(Cc2ccccn2)n1	ZINC000618014334	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)C(=O)Cc1csc(Cc2ccccn2)n1	ZINC000618014335	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)Cc1csc(Cc2ccccn2)n1	ZINC000618014336	HD	Annotated	Anodyne	
CC[C@@H]1NNC(=O)[C@H](CNS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)[C@H]1CC	ZINC000618014939	HD	Annotated	Anodyne	
CC[C@@H]1NNC(=O)[C@H](CNS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H]1CC	ZINC000618014940	HD	Annotated	Anodyne	
CC[C@@H]1NNC(=O)[C@@H](CNS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H]1CC	ZINC000618014941	HD	Annotated	Anodyne	
CC[C@@H]1NNC(=O)[C@@H](CNS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)[C@H]1CC	ZINC000618014942	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@H]2SCC[C@@H]2N1)C(=O)CCSCc1cn2ccccc2n1	ZINC000618014958	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@@H]2SCC[C@@H]2N1)C(=O)CCSCc1cn2ccccc2n1	ZINC000618014959	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@@H]2SCC[C@H]2N1)C(=O)CCSCc1cn2ccccc2n1	ZINC000618014960	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@H]2SCC[C@H]2N1)C(=O)CCSCc1cn2ccccc2n1	ZINC000618014961	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2Cc2ccccc2F)n1	ZINC000618014966	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2Cc2ccccc2F)n1	ZINC000618014967	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2Cc2ccccc2F)n1	ZINC000618014968	HD	Annotated	Anodyne	
CCc1cc(CC)n([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2Cc2ccccc2F)n1	ZINC000618014969	HD	Annotated	Anodyne	
CCCCCCN1C[C@H](S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C(=O)NC1=O	ZINC000618015043	HD	Annotated	Bother	
CCCCCCN1C[C@@H](S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C(=O)NC1=O	ZINC000618015048	HD	Annotated	Bother	
CNC(=O)c1ccc(NC(=O)c2cnn([C@@H]3CCC(=O)NN3)c2C(F)(F)F)cc1	ZINC000618015186	HD	Annotated	Anodyne	
CNC(=O)c1ccc(NC(=O)c2cnn([C@H]3CCC(=O)NN3)c2C(F)(F)F)cc1	ZINC000618015187	HD	Annotated	Anodyne	
CCCN(C[C@@H]1NC(=O)[C@@H]2SCC[C@H]2N1)C(=O)CCc1nc(-c2ccco2)no1	ZINC000618015455	HD	Annotated	Anodyne	
CCCN(C[C@@H]1NC(=O)[C@H]2SCC[C@H]2N1)C(=O)CCc1nc(-c2ccco2)no1	ZINC000618015456	HD	Annotated	Anodyne	
CCCN(C[C@@H]1NC(=O)[C@H]2SCC[C@@H]2N1)C(=O)CCc1nc(-c2ccco2)no1	ZINC000618015457	HD	Annotated	Anodyne	
CCCN(C[C@@H]1NC(=O)[C@@H]2SCC[C@@H]2N1)C(=O)CCc1nc(-c2ccco2)no1	ZINC000618015458	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)C(=O)CCc1nc(-c2ccc(F)cc2)no1	ZINC000618015459	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)CCc1nc(-c2ccc(F)cc2)no1	ZINC000618015461	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)C(=O)CCc1nc(-c2ccc(F)cc2)no1	ZINC000618015462	HD	Annotated	Anodyne	
CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)C(=O)CCc1nc(-c2ccc(F)cc2)no1	ZINC000618015463	HD	Annotated	Anodyne	
O=C1NN[C@H](CC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)[C@@H]2CCCC[C@H]12	ZINC000618015476	HD	Annotated	Anodyne	
O=C1NN[C@H](CC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)[C@H]2CCCC[C@@H]12	ZINC000618015477	HD	Annotated	Anodyne	
O=C1NN[C@H](CC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)[C@@H]2CCCC[C@@H]12	ZINC000618015478	HD	Annotated	Anodyne	
O=C1NN[C@H](CC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)[C@H]2CCCC[C@H]12	ZINC000618015479	HD	Annotated	Anodyne	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CN[C@H]2[C@@H](C1)C(=O)NC(=O)N2C	ZINC000618015590	HD	Annotated	Anodyne	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CN[C@H]2[C@H](C1)C(=O)NC(=O)N2C	ZINC000618015591	HD	Annotated	Anodyne	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CN[C@@H]2[C@H](C1)C(=O)NC(=O)N2C	ZINC000618015592	HD	Annotated	Anodyne	
O=C1N[C@H](CN(Cc2ccccc2)C(=O)CN2CCCNC2=O)N[C@H]2CCCC[C@@H]12	ZINC000618015781	HD	Annotated	Anodyne	
O=C1N[C@H](CN(Cc2ccccc2)C(=O)CN2CCCNC2=O)N[C@@H]2CCCC[C@@H]12	ZINC000618015788	HD	Annotated	Anodyne	
C[C@@H]1CCCN(C(=O)[C@@H]2CN(C)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N[C@H]23)C1	ZINC000618016310	HD	Annotated	Anodyne	
C[C@@H]1CCCN(C(=O)[C@@H]2CN(C)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N[C@@H]23)C1	ZINC000618016311	HD	Annotated	Anodyne	
C[C@@H]1CCCN(C(=O)[C@@H]2CN(C)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N[C@H]32)C1	ZINC000618016312	HD	Annotated	Anodyne	
C[C@@H]1CCCN(C(=O)[C@@H]2CN(C)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N[C@@H]32)C1	ZINC000618016313	HD	Annotated	Anodyne	
O=C1N[C@H](N2CCC3(CC2)OCCO3)N[C@@H]2[C@@H]1SC[C@@H]2c1ccccc1Cl	ZINC000618016580	HD	Annotated	Anodyne	
O=C1N[C@H](N2CCC3(CC2)OCCO3)N[C@H]2[C@H](c3ccccc3Cl)CS[C@@H]12	ZINC000618016581	HD	Annotated	Anodyne	
O=C1N[C@H](N2CCC3(CC2)OCCO3)N[C@@H]2[C@H]1SC[C@@H]2c1ccccc1Cl	ZINC000618016582	HD	Annotated	Anodyne	
O=C1N[C@H](N2CCC3(CC2)OCCO3)N[C@@H]2[C@@H]1SC[C@H]2c1ccccc1Cl	ZINC000618016583	HD	Annotated	Anodyne	
O=C1N[C@@H]2N[C@H](N3CCC(Cc4ccccc4)CC3)NC[C@@H]2C(=O)N1C1CCCC1	ZINC000618016598	HD	Annotated	Anodyne	
O=C1N[C@@H]2N[C@@H](N3CCC(Cc4ccccc4)CC3)NC[C@@H]2C(=O)N1C1CCCC1	ZINC000618016599	HD	Annotated	Anodyne	
O=C1N[C@@H]2N[C@H](N3CCC(Cc4ccccc4)CC3)NC[C@H]2C(=O)N1C1CCCC1	ZINC000618016600	HD	Annotated	Anodyne	
O=C1N[C@@H]2N[C@@H](N3CCC(Cc4ccccc4)CC3)NC[C@H]2C(=O)N1C1CCCC1	ZINC000618016601	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](C)NC(=O)N[C@@H]1SCC(=O)Nc1cccc(NC(C)=O)c1	ZINC000618016664	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@H](SCC(=O)Nc2cccc(NC(C)=O)c2)NC(=O)N[C@@H]1C	ZINC000618016665	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](C)NC(=O)N[C@H]1SCC(=O)Nc1cccc(NC(C)=O)c1	ZINC000618016666	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H](C)NC(=O)N[C@@H]1SCC(=O)Nc1cccc(NC(C)=O)c1	ZINC000618016667	HD	Annotated	Anodyne	
C[C@@H]1CC[C@@H](O)[C@@](O)(CNC(=O)CCC(=O)O)C[C@H](c2ccccc2)C[C@@H](O)C1	ZINC000618016837	HD	Annotated	Anodyne	
CN(C)CCSSCCNC(=O)c1ccc2nnc(NC(=O)C3CC3)n2c1	ZINC000618017085	HD	Annotated	Reactive	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1	ZINC000618018103	HD	Annotated	Reactive	
C[C@H]1CN(S(=O)(=O)C[C@@H]2CO2)CCN1Cc1ccc(OC(F)(F)F)c(F)c1	ZINC000618020181	HD	Annotated	Anodyne	
C[C@H]1CN(S(=O)(=O)C[C@H]2CO2)CCN1Cc1ccc(OC(F)(F)F)c(F)c1	ZINC000618020182	HD	Annotated	Anodyne	
Cc1noc(C)c1C(=O)N1CCN(c2cncc3sc(C(N)=O)c(N)c23)CC1	ZINC000621429208	HD	Annotated	Anodyne	 
CN=c1nc(N2CCN(C(=O)c3cccs3)CC2)[nH]c(=NCCc2ccccc2)[nH]1	ZINC000621430470	HD	Annotated	Anodyne	 
CC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCCN(C)C(=O)[S@](=O)CC	ZINC000621431349	HD	Annotated	Anodyne	 
CC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCCN(C)C(=O)[S@@](=O)CC	ZINC000621431350	HD	Annotated	Anodyne	 
O=[N+]([O-])c1nonc1Oc1nonc1N=Nc1nonc1Oc1nonc1[N+](=O)[O-]	ZINC000621431370	HD	Annotated	Clean	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@@H](C)C(=O)N(C)C)c(=O)n(C)c3nc12	ZINC000621431565	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)C(=O)N(C)C)c(=O)n(C)c3nc12	ZINC000621431568	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)c4nc[nH]n4)c(=O)n(C)c3nc12	ZINC000621431658	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@@H](C)c4nc[nH]n4)c(=O)n(C)c3nc12	ZINC000621431660	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)C(=O)NC)c(=O)n(C)c3nc12	ZINC000621431675	HD	Annotated	Anodyne	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@@H](C)C(=O)NC)c(=O)n(C)c3nc12	ZINC000621431676	HD	Annotated	Anodyne	 
COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccccc4C#N)c(C)cn23)n(C)c1=O	ZINC000621431681	HD	Annotated	Mild	 
COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4C#N)c(C)cn23)n(C)c1=O	ZINC000621431682	HD	Annotated	Mild	 
CCc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4nnc(C)o4)c(=O)n(C)c3nc12	ZINC000621431854	HD	Annotated	Anodyne	 
Cc1cn2c3c(=O)n(CC#N)c(=O)n(C)c3nc2n1-c1ccccc1OC(F)(F)F	ZINC000621431879	HD	Annotated	Mild	 
COC(=O)C1=Nc2nnnn2[C@H](c2ccc(O)c(OC)c2)[C@@H]1C(=O)c1ccccc1	ZINC000063552638	HD	Annotated	Anodyne	
COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(O)c(OC)c2)[C@@H]1C(=O)c1ccccc1	ZINC000063552640	HD	Annotated	Anodyne	
COc1cc(/C=c2\[nH]c3n(c2=O)[C@@H](c2ccc(F)cc2)CN=3)ccc1-n1cnc(C)c1	ZINC000064373122	HD	Annotated	Anodyne	
CN1C(N2CCN(Cc3ccc([N+](=O)[O-])s3)CC2)=NS(=O)(=O)c2ccccc21	ZINC000064409750	HD	Annotated	Bother	
CN1C(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21	ZINC000064416745	HD	Annotated	Bother	
CN1C(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21	ZINC000064417168	HD	Annotated	Bother	
C[C@@H](CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO)OC[C@@H](C)O	ZINC000064417337	HD	Annotated	Anodyne	
CCN(C1=CC(=O)c2c(c(C)nc3c2c(=O)n(C)c(=O)n3C)C1=O)c1ccccc1	ZINC000064436414	HD	Annotated	Mild	
CCN1C(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21	ZINC000064446591	HD	Annotated	Bother	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC(N)=O)cc3)c(F)c2)C(=O)O1	ZINC000064446981	HD	Annotated	Anodyne	
O=C(CCCc1ccc(N(CCCl)CCCl)cc1)N/N=C/[C@@H](O)[C@H](O)CO	ZINC000064447980	HD	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@H]1O	ZINC000064448228	HD	Annotated	Reactive	
O[C@@H]1CO[C@H](N(O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)[C@@H]1O	ZINC000064448707	HD	Annotated	Reactive	
O[C@@H]1CO[C@@H](N(O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)[C@@H]1O	ZINC000064448709	HD	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@@H](O)[C@@H]1O	ZINC000064453760	HD	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@@H]1O	ZINC000064453761	HD	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@H](O)[C@H]1O	ZINC000064453763	HD	Annotated	Reactive	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@H](O)[C@H]1O	ZINC000064453764	HD	Annotated	Reactive	
O=c1c2ccccc2c(Cc2nnc(C(F)(F)F)o2)nn1CCN1CCOCC1	ZINC000064454514	HD	Annotated	Anodyne	
Cc1nc[nH]c1C(=O)N/N=C1\S[C@@H](CC(=O)O)C(=O)N1c1ccc(Cl)cc1	ZINC000064479893	HD	Annotated	Reactive	
Cc1nc[nH]c1C(=O)N/N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccc(Cl)cc1	ZINC000064479894	HD	Annotated	Reactive	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@@H]1c1ccccc1O	ZINC000064516258	HD	Annotated	Clean	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@H]1c1ccccc1O	ZINC000064516261	HD	Annotated	Clean	
CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](O)[C@H]2CO[C@@H]1O2	ZINC000064528276	HD	Annotated	Anodyne	
COc1ccc(N2C(=O)[C@H](CC(=O)O)S/C2=N\NC(=O)c2[nH]cnc2C)cc1	ZINC000064531854	HD	Annotated	Reactive	
COc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=N\NC(=O)c2[nH]cnc2C)cc1	ZINC000064531856	HD	Annotated	Reactive	
CC(C)(C)C(=O)OCO[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1	ZINC000064539884	HD	Annotated	Anodyne	
CC(C)(C)C(=O)OCO[P@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1	ZINC000064539885	HD	Annotated	Anodyne	
CCOC(=O)CNC(=O)NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O	ZINC000064564375	HD	Annotated	Anodyne	
CCOC(=O)CNC(=O)NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O	ZINC000064564377	HD	Annotated	Anodyne	
OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCCC4)[C@@H](O)[C@@H]1O	ZINC000064573994	HD	Annotated	Anodyne	
Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1	ZINC000064625000	HD	Annotated	Bother	in-vitro
CN(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCN(C)C)c1C2=O	ZINC000064625047	HD	Annotated	Clean	in-vitro
O=C(Cc1cc(I)c(O)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O	ZINC000064633480	HD	Annotated	Mild	in-vitro
CCCN[C@@H]1COCCN1c1cc(-c2cc(OC)c(OC)c(OC)c2)nc(N)n1	ZINC000064637940	HD	Annotated	Anodyne	
Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)n([C@H](C(=O)O)C(C)C)c1=O	ZINC000064715135	HD	Annotated	Anodyne	
O=C(O)CN(CCN(CC(=O)O)Cc1cccc(O)c1O)Cc1ccccc1O	ZINC000064746579	HD	Annotated	Clean	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C1=C(N2)c2ccccc2C1=O	ZINC000006505113	HD	Annotated	Mild	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C1=C(N2)c2ccccc2C1=O	ZINC000006505114	HD	Annotated	Mild	
Cc1c(N2C[C@@H]3COC[C@]3(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12	ZINC000006520981	HD	Annotated	Anodyne	
Cc1c(N2C[C@@H]3OCC[C@]3(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12	ZINC000006521022	HD	Annotated	Anodyne	
O=C(CF)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1	ZINC000006525212	HD	Annotated	Anodyne	
N#Cc1ccc(/C=N/NC(=O)CSCC(=O)N/N=C/c2ccc(C#N)cc2)cc1	ZINC000006535178	HD	Annotated	Reactive	
O=C(Nc1ccc(C2=NCCN2)cc1)[C@@H]1C[C@H]1C(=O)Nc1ccc(C2=NCCN2)cc1	ZINC000006535482	HD	Annotated	Anodyne	
NCCCN(CCCN)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000006535871	HD	Annotated	Clean	
COCCNC(=O)COc1ccc(C)cc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1	ZINC000006566715	HD	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000006654974	HD	Annotated	Mild	in-man endogenous
C=C1C(=O)O[C@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000006654979	HD	Annotated	Mild	in-man endogenous
Cc1noc(C)c1CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2	ZINC000006738745	HD	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(C)CC2)cc1	ZINC000006751846	HD	Annotated	Anodyne	 
Cc1nc2c(c(C)c1CCC(=O)NCCCN1CCCCC1)c(=O)n(C)c(=O)n2C	ZINC000006772869	HD	Annotated	Anodyne	 
CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	ZINC000006778250	HD	Annotated	Mild	 
COc1ccc(-n2c(=O)c3c4c(sc3n(C)c2=O)CN(C(C)=O)CC4)cc1OC	ZINC000006805073	HD	Annotated	Anodyne	
C[C@H]1COC(=O)CC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	ZINC000006824627	HD	Annotated	Anodyne	
CCOC(=O)N1CCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1	ZINC000006839620	HD	Annotated	Anodyne	 
Cn1nc(C(=O)N2CCC3(CC2)OCCO3)c2c1-c1ccccc1S(=O)(=O)C2	ZINC000006839633	HD	Annotated	Anodyne	 
Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCCN3CCCC3=O)nnc12	ZINC000006868342	HD	Annotated	Anodyne	 
CCN(C(=O)CCS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C)c1ccccc1	ZINC000006973920	HD	Annotated	Anodyne	 
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)CCC(=O)NC1CCC(C)CC1	ZINC000006973921	HD	Annotated	Anodyne	 
CC(C)(O)CN1C[C@@H]2[C@H](c3cc(-c4cnc(N)nc4)nc(N4CC5CC4C5)n3)[C@@H]2C1	ZINC000653686234	HD	Annotated	Anodyne	
COc1sc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)nc1C	ZINC000653687539	HD	Annotated	Anodyne	
CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)C1	ZINC000653687606	HD	Annotated	Anodyne	
O=C(/C=C/c1ccccc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@@H](c3ccccc3)O[C@H]12	ZINC000653691069	HD	Annotated	Anodyne	
O=C(/C=C/c1ccccc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@H](c3ccccc3)O[C@H]12	ZINC000653691070	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1CCCN(CCC(=O)N2C(=O)C=C[C@]23CCCC32OCCO2)C1	ZINC000653692141	HD	Annotated	Anodyne	
CCOC(=O)[C@H]1CCCN(CCC(=O)N2C(=O)C=C[C@@]23CCCC32OCCO2)C1	ZINC000653692142	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1CCCN(CCC(=O)N2C(=O)C=C[C@@]23CCCC32OCCO2)C1	ZINC000653692143	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1CCCN(CCC(=O)N2C(=O)C=C[C@]23CCCC32OCCO2)C1	ZINC000653692144	HD	Annotated	Anodyne	
O=C(NO)[C@@H]1C[C@H](O)[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)O1	ZINC000653697137	HD	Annotated	Mild	
CN1C(=O)C2=C(Nc3ccccc3)NN(CC3CCOCC3)[C@H]2N2C1=N[C@@H]1CCC[C@@H]12	ZINC000653697707	HD	Annotated	Anodyne	
CN1C(=O)C2=C(Nc3ccccc3)NN(CC3CCOCC3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12	ZINC000653697708	HD	Annotated	Anodyne	
Nc1nnc(N2CC[C@H](Oc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1	ZINC000653700683	HD	Annotated	Anodyne	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNC(C)=O)nn3)ccc2O)c1	ZINC000653700731	HD	Annotated	Anodyne	
Nc1nnc(N2CC[C@@H](Oc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1	ZINC000653702248	HD	Annotated	Anodyne	
O=C1c2cc3c(cc2-c2c1c1cc(F)c(F)cc1c(=O)n2C[C@H](O)CO)OCO3	ZINC000653705984	HD	Annotated	Clean	
O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2ccnn2)n1	ZINC000653709721	HD	Annotated	Anodyne	
O=C(NO)[C@@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1	ZINC000653712801	HD	Annotated	Mild	
O=C(NO)[C@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1	ZINC000653712802	HD	Annotated	Mild	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(CCN3CCOCC3)c2nc1C#N	ZINC000653713032	HD	Annotated	Mild	
Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CCNCC1)C(=O)c1ccccc1C3=O	ZINC000653717896	HD	Annotated	Clean	
COc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c3nnnn3c2c1	ZINC000653721434	HD	Annotated	Clean	
COC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(S(=O)(=O)c2ccn(C)n2)CC1	ZINC000653722935	HD	Annotated	Anodyne	
CON1CCN=C1Nc1ccc(NC(O)=C2C=CC(=NC3=[N+](OC)CCN3)C=C2)cc1	ZINC000653728083	HD	Annotated	Mild	
O=C(N[C@H]1CS(=O)(=O)c2ccccc2NC1=O)c1cc(Cc2ccccc2)on1	ZINC000653739141	HD	Annotated	Anodyne	
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(-c5ccccc5)c(Br)n4[C@@H]3C[C@]21O	ZINC000653739296	HD	Annotated	Anodyne	
CC(=O)CCO[C@@]12C[C@@H]3[C@@H](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C	ZINC000653745155	HD	Annotated	Anodyne	
Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C)o3)nn2)c(N)n1	ZINC000653746423	HD	Annotated	Anodyne	
C#CCCCO[C@@]12C[C@@H]3[C@@H](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C	ZINC000653746618	HD	Annotated	Mild	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@@H]3CC4(F)F)n2)cn1	ZINC000653748772	HD	Annotated	Anodyne	
CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000653755602	HD	Annotated	Anodyne	
O=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@@]1(O)Cc1nn[nH]n1	ZINC000653758617	HD	Annotated	Anodyne	
O=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@]1(O)Cc1nn[nH]n1	ZINC000653758618	HD	Annotated	Anodyne	
CN1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1	ZINC000653760115	HD	Annotated	Anodyne	
Nc1ncc(-c2cc(C3[C@H]4CC[C@H]3CN(C3COC3)C4)nc(N3CC4CC3C4)n2)cn1	ZINC000653760512	HD	Annotated	Anodyne	
CS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000653760581	HD	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@]4(C3)CC4(F)F)n2)cn1	ZINC000653762360	HD	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@]4(C3)CC4(F)F)n2)cn1	ZINC000653762361	HD	Annotated	Anodyne	
NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1	ZINC000653768323	HD	Annotated	Anodyne	
Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H](C3)N4C3COC3)nc(N3CC4CC3C4)n2)cn1	ZINC000653768944	HD	Annotated	Anodyne	
O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccc(O)cc1	ZINC000653778078	HD	Annotated	Anodyne	
CCC(=O)N(O)C[C@H]1CN(c2ccc(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1	ZINC000653779657	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccc[nH]2)N[C@H](c2ccc[nH]2)[C@@H](C(=O)OCC)S1(=O)=O	ZINC000653779689	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccc[nH]2)N[C@H](c2ccc[nH]2)[C@H](C(=O)OCC)S1(=O)=O	ZINC000653779690	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccc[nH]2)N[C@@H](c2ccc[nH]2)[C@@H](C(=O)OCC)S1(=O)=O	ZINC000653779691	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccc[nH]2)N[C@@H](c2ccc[nH]2)[C@H](C(=O)OCC)S1(=O)=O	ZINC000653779692	HD	Annotated	Anodyne	
CCCCn1cnc2c(NCCCCCC(=O)NO)nc(N3CCOCC3)nc21	ZINC000653782508	HD	Annotated	Bother	
C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3ccc4ncccc4c3)ccc12)C(N)=O	ZINC000653784890	HD	Annotated	Anodyne	
C[C@]1(COc2ccc(S(=O)(=O)N3CCCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	ZINC000653786080	HD	Annotated	Bother	
C[C@]1(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	ZINC000653787724	HD	Annotated	Bother	
COc1ccc(Cn2cc(C(=O)NCCc3cnc[nH]3)nn2)cc1Br	ZINC000653790951	HD	Annotated	Anodyne	
N=c1nc(-c2ccccn2)[nH]n1-c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12	ZINC000653792931	HD	Annotated	Bother	
O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F	ZINC000653793651	HD	Annotated	Bother	
COc1cccc(Nc2c3c(nc4c(C)c(S(C)(=O)=O)nn24)CCNC3=O)c1	ZINC000653793974	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@H](c2ccco2)[C@@H](C(=O)OCC)S1(=O)=O	ZINC000653795666	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@H](c2ccco2)[C@H](C(=O)OCC)S1(=O)=O	ZINC000653795667	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H](C(=O)OCC)S1(=O)=O	ZINC000653795668	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)[C@H](C(=O)OCC)S1(=O)=O	ZINC000653795669	HD	Annotated	Anodyne	
O=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)c(Br)c2)nn1	ZINC000653798391	HD	Annotated	Anodyne	
COc1ccc(CCn2cc(C(=O)NCCc3cnc[nH]3)nn2)cc1Br	ZINC000653798393	HD	Annotated	Anodyne	
CCOC(=O)CN(C)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1	ZINC000653799457	HD	Annotated	Mild	
COC1=C(OC)C(=O)[C@@]2(C)[C@H](C1)C[C@H]1OC(=O)C[C@@]3(O)C(C)=C(OC)C(=O)[C@H]2[C@@]13C	ZINC000653805864	HD	Annotated	Mild	
CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1ccccc1	ZINC000653812726	HD	Annotated	Anodyne	
CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1	ZINC000653817033	HD	Annotated	Anodyne	
CN(C)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1	ZINC000653823197	HD	Annotated	Mild	
O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1	ZINC000653825416	HD	Annotated	Mild	
O=C(NO)[C@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1	ZINC000653825417	HD	Annotated	Mild	
O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1	ZINC000653825426	HD	Annotated	Mild	
O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](O)C1	ZINC000653842822	HD	Annotated	Anodyne	
Cc1ccc(NC2=c3cc(F)ccc3=NC2=O)cc1NC1=c2cc(F)ccc2=NC1=O	ZINC000653861031	HD	Annotated	Anodyne	
C#Cc1nc(NCCN2CCOCC2)c2nc(C)n(-c3ccc(OC)c(OC)c3)c2n1	ZINC000653872506	HD	Annotated	Mild	
COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(N)nc32)cc1OC	ZINC000653878485	HD	Annotated	Anodyne	
CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-]	ZINC000653882842	HD	Annotated	Anodyne	
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)COC(C)=O)C2	ZINC000653882864	HD	Annotated	Mild	
CCCC/N=C(/NC#N)N1C[C@H](N(CC)C(=O)CO)C(c2ccc(Cl)cc2)=N1	ZINC000653885939	HD	Annotated	Mild	
CCCC/N=C(/NC#N)N1C[C@@H](N(CC)C(=O)CO)C(c2ccc(Cl)cc2)=N1	ZINC000653885940	HD	Annotated	Mild	
CCN(C(=O)CO)[C@H]1CN(/C(=N/CCC2CC2)NC#N)N=C1c1ccc(Cl)cc1	ZINC000653886005	HD	Annotated	Mild	
CCN(C(=O)CO)[C@@H]1CN(/C(=N/CCC2CC2)NC#N)N=C1c1ccc(Cl)cc1	ZINC000653886006	HD	Annotated	Mild	
C#CCNc1ccnc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2cccc(OC)c2O)n1	ZINC000653887839	HD	Annotated	Mild	
COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(C#N)nc32)cc1OC	ZINC000653905742	HD	Annotated	Mild	
Cc1ccc2c(c1)=C(Nc1ccc(C)c(NC3=c4cc(C)ccc4=NC3=O)c1)C(=O)N=2	ZINC000653909240	HD	Annotated	Anodyne	
COc1ccc2c(c1)cc(/C=C1\SC(=S)N(CC(=O)O)C1=O)c1nnnn12	ZINC000653917173	HD	Annotated	Clean	
COc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3nnnn3c2c1	ZINC000653918429	HD	Annotated	Clean	
COC(=O)CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	ZINC000066066022	HD	Annotated	Mild	
COc1c(C)c2c(c(O)c1CCO[P@](=O)(O)CCP(=O)(O)O)C(=O)OC2	ZINC000066074875	HD	Annotated	Anodyne	
Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(F)C2)n1	ZINC000066074888	HD	Annotated	Anodyne	
CO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	ZINC000066075512	HD	Annotated	Mild	
CO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	ZINC000066075514	HD	Annotated	Mild	
CCO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	ZINC000066075515	HD	Annotated	Mild	
CCO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	ZINC000066075519	HD	Annotated	Mild	
CS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCC2)CC1	ZINC000066077392	HD	Annotated	Anodyne	
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO	ZINC000066098689	HD	Annotated	Mild	
C[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO	ZINC000066099284	HD	Annotated	Mild	
CC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1	ZINC000066099590	HD	Annotated	Anodyne	
C/C(=N\n1c(N)cc(N)c(C#N)c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000066099805	HD	Annotated	Mild	
C/C(=N\n1c(O)cc(N)c(C#N)c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000066099806	HD	Annotated	Mild	
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN1CCN(c2ccccc2)CC1	ZINC000066100643	HD	Annotated	Mild	
Cn1cc(-c2cnn3c(N)c(I)c([C@@H]4CCCNC4)nc23)cn1	ZINC000066104772	HD	Annotated	Anodyne	
Cn1cc(-c2cnn3c(N)c(I)c([C@H]4CCCNC4)nc23)cn1	ZINC000066104774	HD	Annotated	Anodyne	
CS(=O)(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1	ZINC000066112281	HD	Annotated	Anodyne	
CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1	ZINC000066157234	HD	Annotated	Anodyne	
CO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1	ZINC000066157237	HD	Annotated	Anodyne	
CO[C@@H](C(=O)NCCOc1c(C)cc(C)cc1C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	ZINC000066165977	HD	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1	ZINC000066251302	HD	Annotated	Anodyne	
O=c1[nH]c(=O)c2cn(CCCCCCCCn3cc4[nH]c(=O)[nH]c(=O)c4c3)cc2[nH]1	ZINC000066252594	HD	Annotated	Anodyne	 
CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1	ZINC000066258443	HD	Annotated	Anodyne	
CC(=O)Nc1cc2c3c(c1)n(C/C=C/Cn1cc(C)c(=O)[nH]c1=O)c(=O)n3CCC2	ZINC000066262788	HD	Annotated	Anodyne	
CNCCC[N+](C)(C)CCCNCCCCNCCC[N+](C)(C)CCCNC	ZINC000067899098	HD	Annotated	Bother	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F	ZINC000068153020	HD	Annotated	Anodyne	in-vitro
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(C)c1F	ZINC000068153023	HD	Annotated	Anodyne	 
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F	ZINC000068153033	HD	Annotated	Anodyne	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F	ZINC000068153036	HD	Annotated	Anodyne	
Cc1nsc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31	ZINC000068203043	HD	Annotated	Anodyne	 
C[C@@H]1O[C@H](C)CN2c3c(cc4c(Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12	ZINC000068203055	HD	Annotated	Anodyne	 
Cc1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1	ZINC000068208974	HD	Annotated	Anodyne	 
Cc1ccc(N2CCO[C@H]([C@H](O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1	ZINC000068208988	HD	Annotated	Anodyne	 
Cc1ccc(N2CCO[C@@H]([C@H](O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1	ZINC000068208991	HD	Annotated	Anodyne	 
Cc1ccc(N2CCO[C@@H]([C@@H](O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1	ZINC000068208994	HD	Annotated	Anodyne	 
CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc21	ZINC000068244518	HD	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(NCCN4CCOCC4)nc3)nc(NC3CC3)c2c1=O	ZINC000068248604	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N(C)Cc1ccccc1	ZINC000007006126	HD	Annotated	Anodyne	 
O=C(CSc1nnc(Nc2ccccc2F)s1)N[C@@H]1CCS(=O)(=O)C1	ZINC000007141380	HD	Annotated	Anodyne	 
O=C(CSc1nnc(Nc2ccccc2F)s1)N[C@H]1CCS(=O)(=O)C1	ZINC000007141381	HD	Annotated	Anodyne	 
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000070454197	HD	Annotated	Mild	in-vitro biogenic
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000070454200	HD	Annotated	Mild	in-vitro biogenic
CON1C(=O)[C@]2(c3ccccc31)[C@@H]1C[C@H]3[C@@H](CO1)[C@H]1[C@@H]2[C@]3([C@H](C)OC(C)=O)CN1C	ZINC000070454764	HD	Annotated	Anodyne	in-vitro biogenic
CC[C@H]1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N3CCC[C@H]2O[C@@]12OC(=O)[C@H](C)[C@H]2O	ZINC000070454852	HD	Annotated	Anodyne	in-vitro biogenic
CC(C)[C@]1(O)[C@H](Cl)[C@H](C)[C@@]2(O)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3C[C@@H]3O[C@@]32[C@@H]1O	ZINC000070455289	HD	Annotated	Reactive	in-vitro biogenic
CC(=O)O[C@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@H](C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]42C)OC(=O)C[C@H]3[C@H]1C	ZINC000070457492	HD	Annotated	Anodyne	in-vitro biogenic
C[C@@H]1C/C(=C2/NC(N)=NC2=O)c2c([nH]c(Br)c2Br)C(=O)N1	ZINC000070460168	HD	Annotated	Anodyne	
C[C@H]1C/C(=C2/NC(N)=NC2=O)c2c([nH]c(Br)c2Br)C(=O)N1	ZINC000070460170	HD	Annotated	Anodyne	
NS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)nc1	ZINC000070460242	HD	Annotated	Mild	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000070647092	HD	Annotated	Clean	in-vitro
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@@]1(C)N	ZINC000071294186	HD	Annotated	Mild	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@]1(C)N	ZINC000071294187	HD	Annotated	Mild	
Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc(F)c(F)cc1F)CN2CC(=O)O	ZINC000071316137	HD	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O	ZINC000071316436	HD	Annotated	Clean	
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5nccn5)OC4=O)cc3F)cn2)n1	ZINC000071317088	HD	Annotated	Anodyne	
O=C(O)[C@@H]1CSc2c(C3CC3)c(CNS(=O)(=O)c3ccccc3)cc(=O)n21	ZINC000071318174	HD	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H](C[C@H](OC(C)=O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3O	ZINC000071318844	HD	Annotated	Mild	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc3c(c2)OCCO3)c2ccccc21	ZINC000071318846	HD	Annotated	Mild	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc21	ZINC000071318847	HD	Annotated	Mild	
O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12	ZINC000071319284	HD	Annotated	Anodyne	
COc1nc2c(c(OC)n1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(COC1=O)N2	ZINC000071329061	HD	Annotated	Anodyne	
COc1nc2c(c(OC)n1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(COC1=O)N2	ZINC000071329062	HD	Annotated	Anodyne	
O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12	ZINC000071329990	HD	Annotated	Anodyne	
O=C(N[C@H](c1cccnc1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12	ZINC000071329991	HD	Annotated	Anodyne	
O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Cl)cnc21	ZINC000071330168	HD	Annotated	Bother	
COc1ccc(C(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccc(F)cc32)cc1	ZINC000071331524	HD	Annotated	Reactive	
O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Cl)cc21)c1ccc(O)cc1	ZINC000071340790	HD	Annotated	Reactive	
COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)[C@H](NS(C)(=O)=O)C3	ZINC000071340976	HD	Annotated	Anodyne	
CC(C)NC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1	ZINC000071341293	HD	Annotated	Anodyne	
CN(C)CCc1cn(CCCCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O	ZINC000071341513	HD	Annotated	Mild	
O=C(NCCN1CCCc2ccccc21)c1noc2ncnc(N3CCOCC3)c12	ZINC000071928053	HD	Annotated	Anodyne	 
COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1S(=O)(=O)N1CCOCC1	ZINC000071928152	HD	Annotated	Anodyne	 
CCOC(=O)c1c(CN2CCOCC2)oc2cc(OC)c(OS(=O)(=O)O)cc12	ZINC000072106843	HD	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](OC(C)=O)[C@]52[C@@H]3CC[C@@H]14	ZINC000072108443	HD	Annotated	Mild	
COc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1	ZINC000072110331	HD	Annotated	Anodyne	
CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H](NC(=O)Cc1ccccc1)[C@H](O)c1ccccc1	ZINC000072115060	HD	Annotated	Anodyne	
C/N=C1\Nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2N2[C@@H](C)C=N[C@@H]12	ZINC000072116600	HD	Annotated	Mild	
Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(Br)cc1	ZINC000072116812	HD	Annotated	Bother	
O=C(CCOc1nonc1S(=O)(=O)c1ccccc1)Oc1ccccc1C(=O)O	ZINC000072118465	HD	Annotated	Anodyne	
O=C(c1ccco1)N1CCN([C@@H]2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1	ZINC000072121299	HD	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN([C@H]2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1	ZINC000072121300	HD	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@]23C(=NN=C(SC)[C@@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000072121395	HD	Annotated	Clean	
COC(=O)[C@H]1C[C@]23C(=NN=C(SC)[C@@H]2N(C)c2ccc(OC)cc23)N1C(C)=O	ZINC000072121396	HD	Annotated	Clean	
C#CCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(C)c1ccccc13	ZINC000072135859	HD	Annotated	Anodyne	 
Cc1ccc(CN2C[C@H](N3CCN(C(=O)c4ccco4)CC3)CS2(=O)=O)cc1	ZINC000072135866	HD	Annotated	Anodyne	
Cc1ccc(CN2C[C@@H](N3CCN(C(=O)c4ccco4)CC3)CS2(=O)=O)cc1	ZINC000072135867	HD	Annotated	Anodyne	
COC(=O)c1cccc(N2C[C@]23C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1	ZINC000072142883	HD	Annotated	Mild	
NC(=O)c1cccc(CCN2COc3cc4c(cc3C2=O)O[C@@H]2CCCN2C4=O)c1	ZINC000072174398	HD	Annotated	Anodyne	
NC(=O)c1cccc(CCN2COc3cc4c(cc3C2=O)O[C@H]2CCCN2C4=O)c1	ZINC000072174399	HD	Annotated	Anodyne	
CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2ccccc21	ZINC000072176246	HD	Annotated	Anodyne	 
O=C1CC[C@@H](N2Cc3ccccc3C2=O)C(=O)N1CN1C(=O)c2ccccc2C1=O	ZINC000072177024	HD	Annotated	Anodyne	
O=C1CC[C@H](N2Cc3ccccc3C2=O)C(=O)N1CN1C(=O)c2ccccc2C1=O	ZINC000072177025	HD	Annotated	Anodyne	
COC(=O)/C=C1/C(=O)NC(=S)N1/N=C/c1c[nH]nc1-c1ccc(SC)cc1	ZINC000072179559	HD	Annotated	Mild	
NC(=O)[C@@H](N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1	ZINC000072180033	HD	Annotated	Bother	
NC(=O)[C@H](N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1	ZINC000072180034	HD	Annotated	Bother	
CCOC(=O)c1cnn(-c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2C)c1N	ZINC000072183861	HD	Annotated	Mild	
CCOC(=O)c1cnn(-c2nc(-c3cccc(OC)c3OC)c(C#N)c(=O)n2C)c1N	ZINC000072184050	HD	Annotated	Mild	
CS(=O)(=O)n1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000072317936	HD	Annotated	Anodyne	
CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1	ZINC000072318821	HD	Annotated	Anodyne	 
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)nn2c1/C=N\N=C(N)N	ZINC000073129288	HD	Annotated	Mild	
CN(C)c1ccc([C@H]2SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1	ZINC000073138442	HD	Annotated	Clean	
CN(C)c1ccc([C@@H]2SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1	ZINC000073138444	HD	Annotated	Clean	
O=C(N/N=C/N1C=c2cnoc2=CC1)c1cnc2c(C(F)(F)F)cccc2c1O	ZINC000073138942	HD	Annotated	Reactive	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncc(N5CCOC5=O)c4)cc3OC[C@@H]12	ZINC000073142409	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)cn4)cc3OC[C@@H]12	ZINC000073142411	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3OC[C@@H]12	ZINC000073157731	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3OC[C@@H]12	ZINC000073159072	HD	Annotated	Anodyne	
COc1ncc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)c(OC)n1	ZINC000073161682	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3OC[C@@H]12	ZINC000073164370	HD	Annotated	Anodyne	
CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(OC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000073168299	HD	Annotated	Clean	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OC[C@@H]12	ZINC000073169067	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OC[C@@H]12	ZINC000073169069	HD	Annotated	Anodyne	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cncn5)nc4)cc3OC[C@@H]12	ZINC000073169071	HD	Annotated	Anodyne	
O=C(/N=C/c1ccc(O)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	ZINC000073169075	HD	Annotated	Mild	
CCCOCCn1c(=O)nc(NCCO)c2nnc(-c3ccc(OC)nc3)cc21	ZINC000073196268	HD	Annotated	Anodyne	
CCn1c(SCCOC)nc(NC(C)=O)c(N(CCOC)CCOC)c1=O	ZINC000073196380	HD	Annotated	Anodyne	
CCOc1nc(SCCOC)nc(NC(C)=O)c1N(CCOC)CCOC	ZINC000073196381	HD	Annotated	Anodyne	
COc1ccc([S@]2=NS(=O)(=O)c3ccc(S(N)(=O)=O)cc32)cc1OC	ZINC000073196716	HD	Annotated	Anodyne	
COc1ccc([S@@]2=NS(=O)(=O)c3ccc(S(N)(=O)=O)cc32)cc1OC	ZINC000073196717	HD	Annotated	Anodyne	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](NS(=O)(=O)c1cccc(OC(F)(F)F)c1)C2	ZINC000073197050	HD	Annotated	Bother	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2	ZINC000073197051	HD	Annotated	Bother	
CCOC(=O)CCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1	ZINC000073198474	HD	Annotated	Anodyne	
C[C@]1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OCF	ZINC000073198854	HD	Annotated	Mild	
C[C@@]1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OCF	ZINC000073198855	HD	Annotated	Mild	
O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O	ZINC000073199157	HD	Annotated	Anodyne	
Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12	ZINC000073199264	HD	Annotated	Anodyne	
C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23	ZINC000073224562	HD	Annotated	Anodyne	
O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO	ZINC000073240272	HD	Annotated	Anodyne	
CCOC(=O)c1cn(Cc2cn(CC(=O)OC)nn2)c2cc(Cl)c(F)cc2c1=O	ZINC000073310702	HD	Annotated	Anodyne	
CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000073386550	HD	Annotated	Mild	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1C	ZINC000007986442	HD	Annotated	Anodyne	 
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@H]1C	ZINC000007986443	HD	Annotated	Anodyne	 
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1C	ZINC000007986444	HD	Annotated	Anodyne	 
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@H]1C	ZINC000007986445	HD	Annotated	Anodyne	 
C[C@@H](NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000007991260	HD	Annotated	Anodyne	 
CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@@H]1C	ZINC000007998222	HD	Annotated	Anodyne	 
CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000007998225	HD	Annotated	Anodyne	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000007998563	HD	Annotated	Mild	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@@H]12	ZINC000007998568	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000007998637	HD	Annotated	Mild	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000007998642	HD	Annotated	Reactive	
C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	ZINC000077256938	HD	Annotated	Mild	 
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	ZINC000008035657	HD	Annotated	Mild	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000008035782	HD	Annotated	Mild	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000008221345	HD	Annotated	Mild	in-vitro
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000008221348	HD	Annotated	Mild	in-vitro
CCN(c1ccc(-c2csc(CC(=O)N3CCOCC3)n2)cc1)S(C)(=O)=O	ZINC000008297926	HD	Annotated	Anodyne	 
Cc1cccc(C)c1NC(=O)CNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	ZINC000008312431	HD	Annotated	Anodyne	 
Cc1cccc(C)c1NC(=O)CNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	ZINC000008312434	HD	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	ZINC000008404084	HD	Annotated	Anodyne	 
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@H]12	ZINC000082051502	HD	Annotated	Mild	 
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@H]12	ZINC000082051506	HD	Annotated	Mild	 
CC(=O)Oc1ccc(O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1	ZINC000082051804	HD	Annotated	Anodyne	 
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000082051867	HD	Annotated	Bother	 
CC(C)C[C@@H](C(=O)NCC#N)n1cnc2c(NCCCN3CCOCC3)ncnc21	ZINC000082061665	HD	Annotated	Mild	
CC(C)C[C@H](C(=O)NCC#N)n1cnc2c(NCCCN3CCOCC3)ncnc21	ZINC000082061667	HD	Annotated	Mild	
CCO[C@@H]1O[C@@H](CS(=O)(=O)Cc2ccccc2OC(F)F)C(=O)N[C@H]1CC	ZINC000082064896	HD	Annotated	Anodyne	
CCO[C@H]1O[C@@H](CS(=O)(=O)Cc2ccccc2OC(F)F)C(=O)N[C@H]1CC	ZINC000082064897	HD	Annotated	Anodyne	
CCc1nc(C(=O)N2CCC[C@H](C(=O)OCCOCCN3CCNCC3)C2)cs1	ZINC000082069526	HD	Annotated	Anodyne	
CCc1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN3CCNCC3)C2)cs1	ZINC000082069527	HD	Annotated	Anodyne	
CCc1nc(C(=O)NCc2ccc(C(=O)OCCN(CCN)CCO)cc2)cs1	ZINC000082069749	HD	Annotated	Anodyne	
CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1	ZINC000082071031	HD	Annotated	Anodyne	
CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1	ZINC000082071032	HD	Annotated	Anodyne	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN	ZINC000082071067	HD	Annotated	Anodyne	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN	ZINC000082071068	HD	Annotated	Anodyne	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCN	ZINC000082071098	HD	Annotated	Anodyne	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCN	ZINC000082071099	HD	Annotated	Anodyne	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCN	ZINC000082071118	HD	Annotated	Anodyne	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCN	ZINC000082071119	HD	Annotated	Anodyne	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(N)=O)cs1	ZINC000082071163	HD	Annotated	Anodyne	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(N)=O)cs1	ZINC000082071164	HD	Annotated	Anodyne	
CCOc1ccccc1-c1nc(C(=O)NCC(=O)N[C@@H]2CCCCNC2=O)cs1	ZINC000082072042	HD	Annotated	Anodyne	
CCOc1ccccc1-c1nc(C(=O)NCC(=O)N[C@H]2CCCCNC2=O)cs1	ZINC000082072044	HD	Annotated	Anodyne	
CN1CCN(CCCNC(=O)CN(C)C(=O)c2csc(-c3ccccc3)n2)CC1	ZINC000082073834	HD	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)N(C)CC(=O)NCCCN3CCN(C)CC3)co2)cc1	ZINC000082073888	HD	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCCCN2CCN(C)CC2)co1	ZINC000082073911	HD	Annotated	Anodyne	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCNCC1	ZINC000082082287	HD	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCNCC1	ZINC000082082288	HD	Annotated	Anodyne	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1	ZINC000082082291	HD	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1	ZINC000082082294	HD	Annotated	Anodyne	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(C)C	ZINC000082082514	HD	Annotated	Anodyne	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN(C)C	ZINC000082082515	HD	Annotated	Anodyne	
C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCN(C)CC1	ZINC000082083433	HD	Annotated	Anodyne	
C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCN(C)CC1	ZINC000082083434	HD	Annotated	Anodyne	
C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCCNCC1	ZINC000082083483	HD	Annotated	Bother	
C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCCNCC1	ZINC000082083485	HD	Annotated	Bother	
N#Cc1ccc(-c2ccc3c(n2)C(=O)N(C/C(O)=N/CCN2CCOCC2)C3)cc1	ZINC000082083490	HD	Annotated	Mild	 
Cc1cc(Nc2ccc3c(n2)C(=O)N(C/C(O)=N/CCCn2ccnc2)C3)n(C)n1	ZINC000082083674	HD	Annotated	Mild	 
C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN(C)C	ZINC000082083706	HD	Annotated	Anodyne	
C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN(C)C	ZINC000082083711	HD	Annotated	Anodyne	
Cn1nccc1-c1ccc2c(n1)C(=O)N(C1(/C(O)=N/CCN3CCOCC3)CC1)C2	ZINC000082083974	HD	Annotated	Mild	 
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O	ZINC000082084079	HD	Annotated	Bother	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O	ZINC000082084081	HD	Annotated	Bother	
CC(=O)NCSC[C@@H](CO)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082084082	HD	Annotated	Bother	
CC(=O)NCSC[C@H](CO)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082084084	HD	Annotated	Bother	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O	ZINC000082084102	HD	Annotated	Anodyne	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)O	ZINC000082084159	HD	Annotated	Bother	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)O	ZINC000082084160	HD	Annotated	Bother	
CC(=O)NCSC[C@@H](CO)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082084161	HD	Annotated	Bother	
CC(=O)NCSC[C@H](CO)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082084162	HD	Annotated	Bother	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(N)=O	ZINC000082084202	HD	Annotated	Bother	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(N)=O	ZINC000082084203	HD	Annotated	Bother	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(N)=O	ZINC000082084228	HD	Annotated	Anodyne	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(N)=O	ZINC000082084229	HD	Annotated	Anodyne	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(N)=O	ZINC000082084274	HD	Annotated	Bother	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(N)=O	ZINC000082084275	HD	Annotated	Bother	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(N)=O	ZINC000082084287	HD	Annotated	Anodyne	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(N)=O	ZINC000082084288	HD	Annotated	Anodyne	
COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082084345	HD	Annotated	Anodyne	
COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082084346	HD	Annotated	Anodyne	
O=C(CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)N[C@@H]1CCCCNC1=O	ZINC000082084752	HD	Annotated	Bother	
O=C(CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)N[C@H]1CCCCNC1=O	ZINC000082084753	HD	Annotated	Bother	
O=C(CNC(=O)c1csc(-c2ccc(Cl)cc2)n1)N[C@@H]1CCCCNC1=O	ZINC000082084775	HD	Annotated	Anodyne	
O=C(CNC(=O)c1csc(-c2ccc(Cl)cc2)n1)N[C@H]1CCCCNC1=O	ZINC000082084776	HD	Annotated	Anodyne	
O=C(CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)N[C@@H]1CCCCNC1=O	ZINC000082084811	HD	Annotated	Bother	
O=C(CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)N[C@H]1CCCCNC1=O	ZINC000082084812	HD	Annotated	Bother	
CN(C)CCOCCOC(=O)CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082084923	HD	Annotated	Bother	
CCCCOC(=O)COC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082084939	HD	Annotated	Anodyne	
CN(C)CCOCCOC(=O)CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082084971	HD	Annotated	Bother	
O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1	ZINC000082085184	HD	Annotated	Anodyne	
O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1	ZINC000082085185	HD	Annotated	Anodyne	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1	ZINC000082085186	HD	Annotated	Anodyne	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1	ZINC000082085187	HD	Annotated	Anodyne	
CN(C)CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085456	HD	Annotated	Anodyne	
CN(C)CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085457	HD	Annotated	Anodyne	
CN(CC(=O)N1CCCNCC1)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082085697	HD	Annotated	Bother	
CN1CCN(CCCNC(=O)CN(C)C(=O)c2coc(-c3cccs3)n2)CC1	ZINC000082085732	HD	Annotated	Anodyne	
CN(CC(=O)N1CCCNCC1)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082085741	HD	Annotated	Bother	
CN(C)CCOCCOC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	ZINC000082085778	HD	Annotated	Anodyne	
O=C(OCCOCCN1CCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082086298	HD	Annotated	Bother	
COc1cc(OC)cc(-c2nc(C(=O)OCCOCCN3CCNCC3)cs2)c1	ZINC000082086325	HD	Annotated	Anodyne	
O=C(OCCOCCN1CCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1	ZINC000082086347	HD	Annotated	Bother	
COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)N3CCNCC3)cs2)c1	ZINC000082086467	HD	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)N3CCCNCC3)cs2)c1	ZINC000082086691	HD	Annotated	Anodyne	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O	ZINC000082089307	HD	Annotated	Anodyne	
COCC(=O)NCCCCNc1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1	ZINC000082118558	HD	Annotated	Anodyne	
COCC(=O)NCCCCNc1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1	ZINC000082118559	HD	Annotated	Anodyne	
CCNc1nc(NCC(C)(C)CNC(=O)C(N)=O)nc2cc(OC)c(OC)cc12	ZINC000082119522	HD	Annotated	Anodyne	
COCC(=O)NCCCNc1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1	ZINC000082119856	HD	Annotated	Anodyne	
COCC(=O)NCCCNc1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1	ZINC000082119857	HD	Annotated	Anodyne	
CC(=O)NCCNc1ncc(C(=O)N2CCOCC2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082134996	HD	Annotated	Bother	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	ZINC000082135390	HD	Annotated	Bother	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)C1	ZINC000082135391	HD	Annotated	Bother	
CC(=O)N1CCN(C(=O)c2cnc(N3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)CC1	ZINC000082135637	HD	Annotated	Bother	
CCN(C)c1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082135794	HD	Annotated	Bother	
CC(=O)NCCNC(=O)c1cnc(N2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000082136003	HD	Annotated	Bother	
CCN(C)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000082136076	HD	Annotated	Bother	
CCN(C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000082136081	HD	Annotated	Bother	
CCN(C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000082136083	HD	Annotated	Bother	
COCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(F)cc1	ZINC000082136357	HD	Annotated	Anodyne	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(F)cc3)n2)C1	ZINC000082139341	HD	Annotated	Anodyne	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(F)cc3)n2)C1	ZINC000082139342	HD	Annotated	Anodyne	
COCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(F)cc1	ZINC000082141450	HD	Annotated	Anodyne	
CC(=O)N1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccco3)n2)CC1	ZINC000082142277	HD	Annotated	Mild	
N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1	ZINC000082142283	HD	Annotated	Mild	
N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1	ZINC000082142285	HD	Annotated	Mild	
Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N2CCOCC2)c1	ZINC000082145447	HD	Annotated	Anodyne	
Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N2CCOCC2)c1	ZINC000082145449	HD	Annotated	Anodyne	
CC(=O)N1CCN(c2ncc(C(=O)NCC3CC3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1	ZINC000082148821	HD	Annotated	Bother	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	ZINC000082148924	HD	Annotated	Bother	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1	ZINC000082148928	HD	Annotated	Bother	
CN([C@@H]1COc2nc([N+](=O)[O-])cn2C1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	ZINC000082149342	HD	Annotated	Bother	
CC(=O)N1CCN(C(=O)c2cnc(N3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	ZINC000082149656	HD	Annotated	Bother	
CCOC(=O)[C@@H]1CCCN(Cc2cn(C[C@H](O)COC(=O)C3CCCCC3)nn2)C1	ZINC000082149724	HD	Annotated	Anodyne	 
CCOC(=O)[C@H]1CCCN(Cc2cn(C[C@H](O)COC(=O)C3CCCCC3)nn2)C1	ZINC000082149726	HD	Annotated	Anodyne	 
CCN(C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000082150170	HD	Annotated	Bother	
CCN(C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000082150172	HD	Annotated	Bother	
CCN(C)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000082150351	HD	Annotated	Bother	
COCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccccc1F	ZINC000082150725	HD	Annotated	Anodyne	
O=C(NCc1ccc(OC(F)(F)F)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000082152357	HD	Annotated	Bother	
COc1cc([C@H]2c3c(nc[nH]c3=O)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC	ZINC000082152723	HD	Annotated	Anodyne	
COc1cc([C@@H]2c3c(nc[nH]c3=O)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC	ZINC000082152725	HD	Annotated	Anodyne	
COCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(C#N)cc1	ZINC000082154564	HD	Annotated	Mild	
CN([C@@H]1COc2nc([N+](=O)[O-])cn2C1)S(=O)(=O)c1ccccc1OC(F)(F)F	ZINC000082155535	HD	Annotated	Bother	
CN([C@@H]1COc2nc([N+](=O)[O-])cn2C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1	ZINC000082156662	HD	Annotated	Bother	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](NS(=O)(=O)c1ccccc1OC(F)(F)F)C2	ZINC000082156920	HD	Annotated	Bother	
O=C(COc1ccc(-c2ccc(F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000082157188	HD	Annotated	Bother	
CCCCNC(=O)OC[C@H](O)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1	ZINC000082158522	HD	Annotated	Anodyne	
CCCCNC(=O)OC[C@@H](O)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1	ZINC000082158523	HD	Annotated	Anodyne	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2	ZINC000082165362	HD	Annotated	Anodyne	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2	ZINC000082165363	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O	ZINC000082165608	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O	ZINC000082165610	HD	Annotated	Anodyne	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2	ZINC000082165859	HD	Annotated	Anodyne	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2	ZINC000082165861	HD	Annotated	Anodyne	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2	ZINC000082165863	HD	Annotated	Anodyne	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2	ZINC000082165865	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C	ZINC000082166056	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C	ZINC000082166058	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C	ZINC000082166060	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C	ZINC000082166063	HD	Annotated	Anodyne	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	ZINC000082166276	HD	Annotated	Mild	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	ZINC000082166278	HD	Annotated	Mild	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	ZINC000082166636	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	ZINC000082166638	HD	Annotated	Anodyne	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	ZINC000082166646	HD	Annotated	Anodyne	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	ZINC000082166649	HD	Annotated	Anodyne	
Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2	ZINC000082166661	HD	Annotated	Anodyne	
Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2	ZINC000082166663	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	ZINC000082193849	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	ZINC000082193850	HD	Annotated	Anodyne	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	ZINC000082193856	HD	Annotated	Anodyne	
O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(O)cc(O)c2)cs1	ZINC000082194930	HD	Annotated	Anodyne	
O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(O)cc(O)c2)cs1	ZINC000082194933	HD	Annotated	Anodyne	
COC(=O)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1	ZINC000082195971	HD	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COC)C3	ZINC000082195999	HD	Annotated	Anodyne	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)N(C)C)C3	ZINC000082196077	HD	Annotated	Anodyne	
CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1	ZINC000082196106	HD	Annotated	Anodyne	
COC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1	ZINC000082196109	HD	Annotated	Anodyne	
Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCOCC1)CC3	ZINC000082196159	HD	Annotated	Anodyne	
CC(=O)OCC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1	ZINC000082196289	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)/C=C/c2ccccc2OCC)C1	ZINC000082199061	HD	Annotated	Anodyne	
CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c2ccccc2OCC)C1	ZINC000082199062	HD	Annotated	Anodyne	
CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c2ccccc2OCC)C1	ZINC000082199063	HD	Annotated	Anodyne	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)CCN3)cc1	ZINC000082204496	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)CCN2	ZINC000082204606	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)CCN2	ZINC000082204649	HD	Annotated	Anodyne	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)CCN3)c1	ZINC000082204730	HD	Annotated	Anodyne	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2	ZINC000082204876	HD	Annotated	Anodyne	
NCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082204972	HD	Annotated	Anodyne	
NCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082204976	HD	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCN)c2=O)C[C@H](Cc2ccccc2)N3)c1	ZINC000082204977	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205042	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205052	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205214	HD	Annotated	Anodyne	
C=CCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205323	HD	Annotated	Mild	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205423	HD	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205443	HD	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205469	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205511	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205512	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205515	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205521	HD	Annotated	Anodyne	
CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205536	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205553	HD	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2)C1CC1	ZINC000082205590	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205603	HD	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2	ZINC000082205629	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205719	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205721	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205726	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205733	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082205999	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206131	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206133	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206196	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206380	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206382	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206393	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206395	HD	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)C[C@H](C(C)C)N3)cc1	ZINC000082206442	HD	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)C[C@@H](C(C)C)N3)cc1	ZINC000082206444	HD	Annotated	Anodyne	
CC(C)[C@@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	ZINC000082206640	HD	Annotated	Anodyne	
CC(C)[C@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	ZINC000082206642	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206703	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206705	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206749	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](C(C)C)N2	ZINC000082206776	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@@H](C(C)C)N2	ZINC000082206778	HD	Annotated	Anodyne	
CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082206789	HD	Annotated	Anodyne	
CC(C)[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082206791	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@@H](C)N2	ZINC000082206974	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](C)N2	ZINC000082206976	HD	Annotated	Anodyne	
C[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082207094	HD	Annotated	Anodyne	
C[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082207095	HD	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3ccc(NC(C)=O)cc3)c(=O)n(CCOC)c2=O)N1	ZINC000082207348	HD	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3ccc(NC(C)=O)cc3)c(=O)n(CCOC)c2=O)N1	ZINC000082207353	HD	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3ccc(C(=O)OC)cc3)c(=O)n(CCOC)c2=O)N1	ZINC000082207733	HD	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3ccc(C(=O)OC)cc3)c(=O)n(CCOC)c2=O)N1	ZINC000082207737	HD	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)C[C@@H](CC)N3)cc1	ZINC000082207819	HD	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)C[C@H](CC)N3)cc1	ZINC000082207822	HD	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082207881	HD	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082207883	HD	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082208300	HD	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccncc3)c2=O)N1	ZINC000082208303	HD	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	ZINC000082208374	HD	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	ZINC000082208375	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@@H](CC)N2	ZINC000082208409	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC)N2	ZINC000082208411	HD	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@H](c2ccccc2)CN3)c1	ZINC000082208817	HD	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@@H](c2ccccc2)CN3)c1	ZINC000082208819	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082208886	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082208888	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082208896	HD	Annotated	Anodyne	
COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082208899	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082208970	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082208971	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082208981	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082208982	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082208990	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082208993	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209000	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209003	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209010	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209013	HD	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2	ZINC000082209258	HD	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209261	HD	Annotated	Anodyne	
O=C1CCCN1CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209269	HD	Annotated	Anodyne	
O=C1CCCN1CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209270	HD	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082209342	HD	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2	ZINC000082209372	HD	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209375	HD	Annotated	Anodyne	
O=c1c(NCC2CC2)c2n(c(=O)n1CCN1CCOCC1)[C@H](c1ccccc1)CN2	ZINC000082209384	HD	Annotated	Anodyne	
O=c1c(NCC2CC2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2	ZINC000082209387	HD	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@H](c2ccccc2)CN3)cc1	ZINC000082209519	HD	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@@H](c2ccccc2)CN3)cc1	ZINC000082209523	HD	Annotated	Anodyne	
NCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209526	HD	Annotated	Anodyne	
NCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209528	HD	Annotated	Anodyne	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO	ZINC000082209921	HD	Annotated	Anodyne	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO	ZINC000082209927	HD	Annotated	Anodyne	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO	ZINC000082209930	HD	Annotated	Anodyne	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO	ZINC000082209932	HD	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210050	HD	Annotated	Mild	
C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210052	HD	Annotated	Mild	
CC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210069	HD	Annotated	Anodyne	
CC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210072	HD	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210263	HD	Annotated	Anodyne	
NCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210266	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210356	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210359	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210373	HD	Annotated	Anodyne	
CCOCCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210375	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210412	HD	Annotated	Anodyne	
COCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210415	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210500	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210502	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082210505	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210509	HD	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2)C1CC1	ZINC000082210606	HD	Annotated	Anodyne	
O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2)C1CC1	ZINC000082210607	HD	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2	ZINC000082210610	HD	Annotated	Mild	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082210613	HD	Annotated	Mild	
CCOCCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082210764	HD	Annotated	Anodyne	
COc1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](C)CN3)cc1	ZINC000082210829	HD	Annotated	Anodyne	
COc1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@@H](C)CN3)cc1	ZINC000082210832	HD	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210864	HD	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210869	HD	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3ccccc3F)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210871	HD	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3ccccc3F)c(=O)n(CCN3CCCC3=O)c(=O)n21	ZINC000082210873	HD	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](C)CN3)c1	ZINC000082210875	HD	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@@H](C)CN3)c1	ZINC000082210877	HD	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3ccccc3F)c(=O)n(CCN3CCOCC3)c(=O)n21	ZINC000082210966	HD	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3ccccc3F)c(=O)n(CCN3CCOCC3)c(=O)n21	ZINC000082210969	HD	Annotated	Anodyne	
C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccncc3)c(=O)n21	ZINC000082212112	HD	Annotated	Anodyne	
C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccncc3)c(=O)n21	ZINC000082212115	HD	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](C)CN3)cc1	ZINC000082212123	HD	Annotated	Anodyne	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](C)CN3)cc1	ZINC000082212127	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082212423	HD	Annotated	Anodyne	
C[C@@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccncc3)c(=O)n21	ZINC000082212508	HD	Annotated	Anodyne	
C[C@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccncc3)c(=O)n21	ZINC000082212511	HD	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2	ZINC000082212977	HD	Annotated	Anodyne	
NCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2	ZINC000082212978	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082224243	HD	Annotated	Anodyne	
COC(=O)Cn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082224260	HD	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(N3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]c1=O	ZINC000082231292	HD	Annotated	Anodyne	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235200	HD	Annotated	Mild	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235201	HD	Annotated	Mild	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235202	HD	Annotated	Mild	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235203	HD	Annotated	Mild	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235331	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235332	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235333	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235334	HD	Annotated	Anodyne	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235335	HD	Annotated	Anodyne	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235336	HD	Annotated	Anodyne	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235337	HD	Annotated	Anodyne	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235338	HD	Annotated	Anodyne	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235343	HD	Annotated	Anodyne	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235344	HD	Annotated	Anodyne	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	ZINC000082235345	HD	Annotated	Anodyne	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	ZINC000082235346	HD	Annotated	Anodyne	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235426	HD	Annotated	Anodyne	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235427	HD	Annotated	Anodyne	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235519	HD	Annotated	Anodyne	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235520	HD	Annotated	Anodyne	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235528	HD	Annotated	Anodyne	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	ZINC000082235529	HD	Annotated	Anodyne	
Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	ZINC000082235842	HD	Annotated	Anodyne	
Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	ZINC000082235843	HD	Annotated	Anodyne	
Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	ZINC000082235844	HD	Annotated	Anodyne	
Cc1cccc2c1NC(=O)[C@@H](C)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	ZINC000082235845	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C	ZINC000082235954	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C	ZINC000082235955	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C	ZINC000082235956	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C	ZINC000082235957	HD	Annotated	Anodyne	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	ZINC000082236040	HD	Annotated	Mild	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	ZINC000082236041	HD	Annotated	Mild	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	ZINC000082236135	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	ZINC000082236136	HD	Annotated	Anodyne	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	ZINC000082236137	HD	Annotated	Anodyne	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	ZINC000082236138	HD	Annotated	Anodyne	
Cc1cccc2c1NC(=O)CN([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O	ZINC000082236139	HD	Annotated	Anodyne	
Cc1cccc2c1NC(=O)CN([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O	ZINC000082236140	HD	Annotated	Anodyne	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	ZINC000082236705	HD	Annotated	Anodyne	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	ZINC000082236706	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	ZINC000082236765	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	ZINC000082236766	HD	Annotated	Anodyne	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O	ZINC000082237075	HD	Annotated	Anodyne	
CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O	ZINC000082237076	HD	Annotated	Anodyne	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	ZINC000083923310	HD	Annotated	Mild	in-vitro
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	ZINC000083923312	HD	Annotated	Mild	in-vitro
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	ZINC000083923313	HD	Annotated	Mild	in-vitro
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	ZINC000083923315	HD	Annotated	Mild	in-vitro
CNCc1cc(-c2ccc3c(C(=O)NCCN(C)C)cc4n[nH]c(=O)n4c3c2)cs1	ZINC000084605351	HD	Annotated	Anodyne	
COCc1c(O)c(O)c(O)c2c1CO[C@H]2[C@H]1O[C@H](O)c2c(C)c(O)c(O)c(O)c21	ZINC000084614886	HD	Annotated	Clean	
COCc1c(O)c(O)c(O)c2c1CO[C@H]2[C@H]1O[C@@H](O)c2c(C)c(O)c(O)c(O)c21	ZINC000084614889	HD	Annotated	Clean	
COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CN(C(=O)CN3CCOCC3)CC4)cc2c1	ZINC000084616878	HD	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1	ZINC000084617794	HD	Annotated	Anodyne	
Nc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1	ZINC000084633036	HD	Annotated	Anodyne	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000084635895	HD	Annotated	Mild	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	ZINC000084635897	HD	Annotated	Mild	
COc1ccc2c(c1O)N(C(C)=O)[C@H]1C[C@@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C	ZINC000084651906	HD	Annotated	Anodyne	
O=C1CC(O)=NN1C(=O)c1nc(O)c2c(n1)N(c1ccccc1)C(=O)N1CCC[C@@H]21	ZINC000084652446	HD	Annotated	Anodyne	
O=C1CC(O)=NN1C(=O)c1nc(O)c2c(n1)N(c1ccccc1)C(=O)N1CCC[C@H]21	ZINC000084652447	HD	Annotated	Anodyne	
Nc1cc(O)nn1C(=O)c1nc(O)c2c(n1)N(c1ccccc1)C(=O)N1CCC[C@@H]21	ZINC000084652448	HD	Annotated	Anodyne	
Nc1cc(O)nn1C(=O)c1nc(O)c2c(n1)N(c1ccccc1)C(=O)N1CCC[C@H]21	ZINC000084652449	HD	Annotated	Anodyne	
CCOC(=O)[C@]1(NC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1(C)C	ZINC000084653487	HD	Annotated	Reactive	
CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1(C)C	ZINC000084653488	HD	Annotated	Reactive	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](C[C@@H](O)[C@@]52CO)[C@]63O)CC[C@@H]41	ZINC000084669259	HD	Annotated	Anodyne	
Nc1nc(OC2CCC3(CC2)OCCO3)nc2c1c(=O)ccn2[C@H]1CCC[C@@H]1O	ZINC000084671085	HD	Annotated	Anodyne	
O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1CCN(c2ccncc2)CC1	ZINC000084687712	HD	Annotated	Anodyne	
C=CCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1C(N)=O	ZINC000084688268	HD	Annotated	Mild	
NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1	ZINC000084688807	HD	Annotated	Anodyne	
O=[N+]([O-])c1ncn(CCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1	ZINC000084689966	HD	Annotated	Bother	
O=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21	ZINC000084708186	HD	Annotated	Anodyne	
O=C(O)CN1C(=O)[C@]2(NC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21	ZINC000084708189	HD	Annotated	Anodyne	
CCOC(=O)c1c(N)sc(C(=O)Nn2c(C)nc3ccc(C)cc3c2=O)c1N	ZINC000084722991	HD	Annotated	Anodyne	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC(C)=O)N(C[C@H]2OC(C)=O)[C@H]3C1)OCO5	ZINC000084741335	HD	Annotated	Anodyne	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](OC(C)=O)N(C[C@H]2OC(C)=O)[C@H]3C1)OCO5	ZINC000084741336	HD	Annotated	Anodyne	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC(=O)c4cccnc4)N(C[C@H]2O)[C@H]3C1)OCO5	ZINC000084741338	HD	Annotated	Anodyne	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](OC(=O)c4cccnc4)N(C[C@H]2O)[C@H]3C1)OCO5	ZINC000084741340	HD	Annotated	Anodyne	
C[C@H]1C[C@](O)([C@@H]2CC[C@@H]3[C@@H](C2)C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@H]4CC(=O)[C@@]32CO4)C(=O)O1	ZINC000084741831	HD	Annotated	Anodyne	
C[C@@H]1C[C@](O)([C@@H]2CC[C@@H]3[C@@H](C2)C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@H]4CC(=O)[C@@]32CO4)C(=O)O1	ZINC000084741833	HD	Annotated	Anodyne	
O=C(OCCOCCOCCO)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000084758722	HD	Annotated	Clean	
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCCO)cc1C2=O	ZINC000084758723	HD	Annotated	Clean	
CCN(CC)CCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1	ZINC000084759279	HD	Annotated	Anodyne	
C[C@H](CC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@@H]1[C@H]3CC[C@@H](O)C[C@@H]3C[C@@H](O)[C@H]12	ZINC000084846360	HD	Annotated	Anodyne	 
O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	ZINC000008578080	HD	Annotated	Mild	
O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	ZINC000008578082	HD	Annotated	Mild	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)C[C@@H]2C)c1	ZINC000008581622	HD	Annotated	Anodyne	 
CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000008585708	HD	Annotated	Anodyne	 
COc1ccc(CCNS(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)cc1OC	ZINC000008589459	HD	Annotated	Anodyne	 
CCCS(=O)(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(=O)C2=O)CC1	ZINC000008599668	HD	Annotated	Anodyne	 
CCCS(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1	ZINC000008608509	HD	Annotated	Anodyne	 
CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)NCCOC)CC3)ccc21	ZINC000008609385	HD	Annotated	Anodyne	 
CCN(CC)CCOc1ccc(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1	ZINC000008616094	HD	Annotated	Anodyne	 
Cc1cc(Oc2ncnc(N(C)CC(=O)OC(C)(C)C)c2[N+](=O)[O-])c2nncn2n1	ZINC000008662987	HD	Annotated	Bother	
Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O	ZINC000008679941	HD	Annotated	Anodyne	 
COCC1=Cc2cc3c(cc2[C@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC)OCO3	ZINC000008682183	HD	Annotated	Anodyne	
COCC1=Cc2cc3c(cc2[C@@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC)OCO3	ZINC000008682184	HD	Annotated	Anodyne	
COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000008829534	HD	Annotated	Bother	 
COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000008829535	HD	Annotated	Bother	 
Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C)s2)s1	ZINC000008883414	HD	Annotated	Anodyne	 
CN[C@@H]1C=CCOc2cc3c(c(O)c21)C(=O)c1c(cc(OC)c(O)c1C(O)O)C3=O	ZINC000085486894	HD	Annotated	Clean	in-vitro biogenic
C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@@H](O)CC(=O)O)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O	ZINC000085488202	HD	Annotated	Mild	in-vitro biogenic
CCNC[C@@](O)(CCCCCC[C@H](O)CC[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O	ZINC000085488229	HD	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)Cc1ccc(O)cc1)CC(C)=C1C(=O)C=C(CO)[C@H]12	ZINC000085510874	HD	Annotated	Mild	in-man endogenous
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000085531527	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@@H](CC3=O)OCC(C)(C)[C@H]1CO	ZINC000085531857	HD	Annotated	Mild	in-vitro biogenic
CC[C@H](O)[C@@H]1CCC[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3CO	ZINC000085532460	HD	Annotated	Anodyne	in-vitro biogenic
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6OC)[C@@H](C[C@H]23)[C@@H]14	ZINC000085540091	HD	Annotated	Anodyne	in-vitro biogenic
CC[C@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	ZINC000085543706	HD	Annotated	Clean	 
CC[C@@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	ZINC000085543710	HD	Annotated	Clean	 
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O	ZINC000085551577	HD	Annotated	Mild	 
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1	ZINC000085554795	HD	Annotated	Anodyne	 
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000085555134	HD	Annotated	Mild	 
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	ZINC000085562893	HD	Annotated	Anodyne	 
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@H](C)O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1	ZINC000085562904	HD	Annotated	Anodyne	 
C[C@H]1C(=O)N2c3ccccc3[C@]3(C[C@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O	ZINC000085564458	HD	Annotated	Anodyne	 
C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]21C[C@H](n2cnc3ccccc3c2=O)C(=O)O1	ZINC000085564460	HD	Annotated	Anodyne	 
C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]21C[C@@H](n2cnc3ccccc3c2=O)C(=O)O1	ZINC000085564465	HD	Annotated	Anodyne	 
C[C@H]1C(=O)N2c3ccccc3[C@]3(C[C@@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O	ZINC000085564472	HD	Annotated	Anodyne	 
C=CC(C)(C)c1[nH]c2ccc(C[C@H]3OC3(C)C)cc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O	ZINC000085564499	HD	Annotated	Mild	 
C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2OCCCCC)cc1	ZINC000085592258	HD	Annotated	Mild	in-vitro biogenic
Nc1ccc(CC[C@]2(CO)Oc3cc4oc(CO)cc(=O)c4c(O)c3C[C@H]2O)cc1	ZINC000085593579	HD	Annotated	Clean	in-vitro biogenic
C[C@]1(CO)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O	ZINC000085593581	HD	Annotated	Anodyne	in-vitro biogenic
C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCO	ZINC000085595322	HD	Annotated	Anodyne	in-vitro biogenic
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@H]3O	ZINC000085602161	HD	Annotated	Anodyne	 
COc1cc(CCC(=O)C[C@H](O)C[C@H](CO)c2ccc(O)c(O)c2)c(CO)cc1O	ZINC000085626242	HD	Annotated	Clean	in-vitro biogenic
O=C(CCc1ccc(O)c(OCO)c1)C[C@H](O)CCc1ccc(O)c(OCO)c1	ZINC000085626705	HD	Annotated	Anodyne	in-vitro biogenic
CNCc1cc(CCC(=O)CC(=O)CCC[C@H](C)NC(=N)NC)cc(OC)c1O	ZINC000085627161	HD	Annotated	Clean	in-vitro biogenic
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@]3(C)c4occc4CC[C@]3(C)[C@H]1CC[C@@H](O)[C@]21CO1	ZINC000085639615	HD	Annotated	Anodyne	 
CCC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000085722629	HD	Annotated	Anodyne	 
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@@H]2OC(=O)C(C)C)OC1=O	ZINC000085722639	HD	Annotated	Anodyne	 
CCC(=O)O[C@H]1C[C@@](C)(O)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000085722652	HD	Annotated	Anodyne	 
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000085723803	HD	Annotated	Mild	 
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000085909129	HD	Annotated	Mild	in-man
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000085909131	HD	Annotated	Mild	in-man
COC(=O)[C@@]1(O)Cc2cc(OC)c(O)cc2[C@H](c2ccc(O)c(OC)c2)[C@H]1CO	ZINC000085931188	HD	Annotated	Anodyne	 
C=C(C)C(=O)O[C@@H]1C(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@@H]2[C@H]1OC(C)=O	ZINC000085943022	HD	Annotated	Mild	
COC(=O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(C(=O)O)oc2=O)[C@H]1C(=O)O	ZINC000085951034	HD	Annotated	Clean	 
COC(=O)[C@H]1C(C(=O)O)=Cc2cc(O)c(O)cc2[C@@H]1c1ccc(C(=O)O)oc1=O	ZINC000085951048	HD	Annotated	Clean	 
CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]12C3=O	ZINC000085975202	HD	Annotated	Anodyne	 
Nc1nc2c(c(C(=O)O)n1)-c1c([nH]c(Br)c1Br)C(=O)NC2	ZINC000085995925	HD	Annotated	Anodyne	 
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@]3(C)[C@@H](CC[C@@H](O)[C@H]3C)C[C@@]2(O)OC1=O	ZINC000086010737	HD	Annotated	Reactive	in-man
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@]3(C)[C@@H](CC[C@@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000086010739	HD	Annotated	Reactive	in-man
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@]3(C)[C@@H](CC[C@H](O)[C@H]3C)C[C@@]2(O)OC1=O	ZINC000086010740	HD	Annotated	Reactive	in-man
CC1=C2[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@]3(C)[C@@H](CC[C@H](O)[C@@H]3C)C[C@@]2(O)OC1=O	ZINC000086010742	HD	Annotated	Reactive	in-man
CC(C)C[C@H](N)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000087529630	HD	Annotated	Anodyne	in-vitro
COc1ccc2c(c1)=C(c1ccc(N3CCOCC3)cc1)NN=C(c1cccnc1)N=2	ZINC000087711575	HD	Annotated	Clean	 
COc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)CC2)cc1	ZINC000009116892	HD	Annotated	Clean	 
C[C@H]1COc2c(N3CC[C@@H]([C@@H](N)CC#N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000009133098	HD	Annotated	Mild	
O=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2N1)NCc1ccccn1	ZINC000009252064	HD	Annotated	Anodyne	 
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC[C@H](O)CC3)[C@H](C)[C@H]12	ZINC000009307165	HD	Annotated	Anodyne	
COc1ccc(CN2CC(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)cc1	ZINC000009307479	HD	Annotated	Anodyne	in-vivo
CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1	ZINC000009431025	HD	Annotated	Anodyne	 
COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1	ZINC000009439519	HD	Annotated	Anodyne	 
O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)N2CCOCC2)c1	ZINC000009443917	HD	Annotated	Mild	 
O=C1N/C(=N/N=C2/C(=O)Nc3ccc(S(=O)(=O)O)cc32)S/C1=C\c1ccco1	ZINC000094815666	HD	Annotated	Mild	
O=C(Nc1ncc(Br)s1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1	ZINC000009693205	HD	Annotated	Anodyne	 
O=C(Nc1ncc(Br)s1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1	ZINC000009693206	HD	Annotated	Anodyne	 
CCCn1c(N)c(-c2csc(Cc3nnc4n3CCCCC4)n2)c(=O)n(C)c1=O	ZINC000009740779	HD	Annotated	Anodyne	 
Cc1cccnc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12	ZINC000009745478	HD	Annotated	Anodyne	 
Cn1c(=O)c2c(nc(NC[C@@H]3CCCO3)n2Cc2c(F)cccc2Cl)n(C)c1=O	ZINC000009781403	HD	Annotated	Anodyne	 
Cn1c(=O)c2c(nc(NC[C@H]3CCCO3)n2Cc2c(F)cccc2Cl)n(C)c1=O	ZINC000009781406	HD	Annotated	Anodyne	 
COc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(-c4ccccc4OC)nc32)c1	ZINC000009835422	HD	Annotated	Anodyne	 
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	ZINC000095099185	HD	Annotated	Mild	in-vitro biogenic
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	ZINC000095099186	HD	Annotated	Mild	in-vitro biogenic
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	ZINC000095099188	HD	Annotated	Mild	in-vitro biogenic
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	ZINC000095099189	HD	Annotated	Mild	in-vitro biogenic
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	ZINC000095099191	HD	Annotated	Mild	in-vitro biogenic
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	ZINC000095099193	HD	Annotated	Mild	in-vitro biogenic
C[C@@H](c1cccc(F)c1)N1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1	ZINC000095350588	HD	Annotated	Anodyne	 
C[C@H](c1cccc(F)c1)N1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1	ZINC000095350589	HD	Annotated	Anodyne	 
O=C(CN1C(=O)c2cccnc2S1(=O)=O)N[C@@H](c1ccccc1)c1nccs1	ZINC000095457228	HD	Annotated	Anodyne	 
O=C(CN1C(=O)c2cccnc2S1(=O)=O)N[C@H](c1ccccc1)c1nccs1	ZINC000095457229	HD	Annotated	Anodyne	 
Cc1nc2sccn2c1CN(C)C(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccccc1O	ZINC000095469022	HD	Annotated	Anodyne	 
Cc1nc2sccn2c1CN(C)C(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccccc1O	ZINC000095469023	HD	Annotated	Anodyne	 
Cc1nc2sccn2c1CN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1O	ZINC000095469024	HD	Annotated	Anodyne	 
Cc1nc2sccn2c1CN(C)C(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccccc1O	ZINC000095469025	HD	Annotated	Anodyne	 
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O	ZINC000095547288	HD	Annotated	Mild	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	ZINC000095547289	HD	Annotated	Mild	
CCOC(=O)c1ccc(/N=N/N(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc1	ZINC000095552195	HD	Annotated	Reactive	
C[C@@](CCn1cc(-c2cccc(Cl)c2Cl)nn1)(C(=O)NO)S(C)(=O)=O	ZINC000095552466	HD	Annotated	Bother	
NC(=O)c1cc2c(N3CC[C@@H](N)C3)c(Br)c(C(F)(F)F)nc2nc1N	ZINC000095552582	HD	Annotated	Anodyne	
C[C@@](CCn1cc(-c2ccc(Cl)c(Cl)c2)nn1)(C(=O)NO)S(C)(=O)=O	ZINC000095552866	HD	Annotated	Bother	
CCN(CC)CC(=O)NCc1cn(-c2cccc(I)c2)nn1	ZINC000095553313	HD	Annotated	Anodyne	
CCN(CC)CC(=O)NCc1cn(-c2ccc(I)cc2)nn1	ZINC000095554117	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(Cl)c1	ZINC000095555022	HD	Annotated	Bother	
NC(=O)c1cc2c(N3CC[C@@H](O)C3)c(Br)c(C(F)(F)F)nc2nc1N	ZINC000095555732	HD	Annotated	Anodyne	
CN(CCO)c1c(Br)c(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12	ZINC000095555769	HD	Annotated	Anodyne	
NC(=O)c1cc2c(N3CC(O)C3)c(Br)c(C(F)(F)F)nc2nc1N	ZINC000095556403	HD	Annotated	Anodyne	
CCNC(=S)N/N=C\c1cc(C(=O)OCC)cc(/C=N\NC(=S)NCC)c1O	ZINC000095556736	HD	Annotated	Mild	
NC(N)=NC(=O)c1ccc(N2CCC(NC(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1	ZINC000095557322	HD	Annotated	Mild	
NC(N)=NC(=O)c1ccc(N2CC[C@@H](NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1	ZINC000095557363	HD	Annotated	Mild	
NC(N)=NC(=O)c1ccc(N2CC[C@H](NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1	ZINC000095557364	HD	Annotated	Mild	
CN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(S(C)(=O)=O)CC2	ZINC000095557822	HD	Annotated	Anodyne	
COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1	ZINC000095559342	HD	Annotated	Mild	
Cc1ccc(-n2c(Cn3ccc(=O)c(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1	ZINC000095562353	HD	Annotated	Anodyne	
CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O	ZINC000095563736	HD	Annotated	Clean	
O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccncc1	ZINC000095566408	HD	Annotated	Anodyne	
Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(NS(C)(=O)=O)nn3)CC2)c1	ZINC000095566532	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccncc1	ZINC000095566626	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccncc1	ZINC000095566954	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1	ZINC000095567567	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N(C)C)CC[C@H]32)c1	ZINC000095567647	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1	ZINC000095568253	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1	ZINC000095568612	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1	ZINC000095568884	HD	Annotated	Anodyne	 
O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccncc1	ZINC000095569565	HD	Annotated	Anodyne	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1	ZINC000095570296	HD	Annotated	Anodyne	 
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1	ZINC000095570297	HD	Annotated	Anodyne	 
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095570503	HD	Annotated	Anodyne	
NC(=O)Cc1cc([N+](=O)[O-])ccc1CO[P@@](N)(=O)N(CCCl)CCCl	ZINC000095572077	HD	Annotated	Reactive	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F	ZINC000095573181	HD	Annotated	Anodyne	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F	ZINC000095573182	HD	Annotated	Anodyne	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCC(=O)N4)CC2)cc1	ZINC000095575737	HD	Annotated	Anodyne	
N#Cc1cccnc1N1CCC(Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)CC1	ZINC000095576441	HD	Annotated	Mild	
O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccccn4)CC3)cc2)C(=O)N1	ZINC000095577442	HD	Annotated	Clean	
CN1CCN(C(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)CC1	ZINC000095578255	HD	Annotated	Anodyne	
CN(C)C(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]	ZINC000095578373	HD	Annotated	Bother	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1	ZINC000095579619	HD	Annotated	Anodyne	
CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)ccc21	ZINC000095580940	HD	Annotated	Anodyne	
O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1	ZINC000095581244	HD	Annotated	Anodyne	
O=C1O[C@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1	ZINC000095581245	HD	Annotated	Anodyne	
CN(C)c1ccc([C@H]2NC(=S)N=C3[C@@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)cc1	ZINC000095581293	HD	Annotated	Clean	
CN(C)c1ccc([C@@H]2NC(=S)N=C3[C@@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)cc1	ZINC000095581294	HD	Annotated	Clean	
CN(C)c1ccc([C@H]2NC(=S)N=C3[C@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)cc1	ZINC000095581295	HD	Annotated	Clean	
CN(C)c1ccc([C@@H]2NC(=S)N=C3[C@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)cc1	ZINC000095581296	HD	Annotated	Clean	
CN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)C1	ZINC000095581401	HD	Annotated	Anodyne	
CC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O	ZINC000095581769	HD	Annotated	Anodyne	
NC[C@H]1CN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)O1	ZINC000095582379	HD	Annotated	Anodyne	
NC[C@@H]1CN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)O1	ZINC000095582380	HD	Annotated	Anodyne	
CCN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1	ZINC000095582740	HD	Annotated	Anodyne	
COc1cc([C@H]2NC(=S)N=C3[C@@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)ccc1O	ZINC000095583249	HD	Annotated	Anodyne	
COc1cc([C@@H]2NC(=S)N=C3[C@@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)ccc1O	ZINC000095583250	HD	Annotated	Anodyne	
COc1cc([C@H]2NC(=S)N=C3[C@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)ccc1O	ZINC000095583251	HD	Annotated	Anodyne	
COc1cc([C@@H]2NC(=S)N=C3[C@H]2C(=O)N=C2SC([N+](=O)[O-])=CN23)ccc1O	ZINC000095583252	HD	Annotated	Anodyne	
N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1	ZINC000095584124	HD	Annotated	Mild	
N#CC1(O)CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1	ZINC000095584795	HD	Annotated	Reactive	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]12	ZINC000095584976	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]12	ZINC000095584977	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]12	ZINC000095584978	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]12	ZINC000095584979	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3[N+](=O)[O-])[C@@H]12	ZINC000095585699	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]12	ZINC000095585700	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3[N+](=O)[O-])[C@H]12	ZINC000095585701	HD	Annotated	Bother	
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3[N+](=O)[O-])[C@H]12	ZINC000095585702	HD	Annotated	Bother	
CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC	ZINC000095586445	HD	Annotated	Mild	
CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC	ZINC000095586446	HD	Annotated	Mild	
CCCCCCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000095587371	HD	Annotated	Mild	
Cn1nccc1-c1cn(CCCCO)c(Cn2c(=O)n(C3CC3)c3ccncc32)n1	ZINC000095588284	HD	Annotated	Anodyne	
CCOC(=O)C[n+]1cn(C)c(I)c1I	ZINC000095588426	HD	Annotated	Mild	
Cn1ccnc1-c1cn(CCCCO)c(Cn2c(=O)n(C3CC3)c3ccncc32)n1	ZINC000095588896	HD	Annotated	Anodyne	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1	ZINC000095589000	HD	Annotated	Mild	
Cc1c(O)c2c(c(O)c1CO[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)C(=O)c1ccccc1C2=O	ZINC000095589730	HD	Annotated	Clean	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@@H]1N	ZINC000095590592	HD	Annotated	Mild	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@H]1N	ZINC000095590593	HD	Annotated	Mild	
COc1cccc2c1C(=O)c1c(OC)cc(C[N+]34CN5CN(CN(C5)C3)C4)cc1C2=O	ZINC000095591186	HD	Annotated	Clean	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccc3cnccc3n2)CC1	ZINC000095591535	HD	Annotated	Mild	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2cnc3ccccc3n2)CC1	ZINC000095592440	HD	Annotated	Mild	
CC(=O)c1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	ZINC000095593784	HD	Annotated	Anodyne	
O=C(O)Cc1cs/c(=N\C(=O)CS(=O)(=O)Cc2ccc3ccccc3c2)n1O	ZINC000095596218	HD	Annotated	Anodyne	
CCOc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	ZINC000095597039	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095598725	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC	ZINC000095598756	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095599361	HD	Annotated	Anodyne	 
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095599369	HD	Annotated	Anodyne	 
C[C@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095599506	HD	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095599829	HD	Annotated	Mild	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095600103	HD	Annotated	Anodyne	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ncccn2)CC1	ZINC000095600163	HD	Annotated	Anodyne	 
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ncccn2)CC1	ZINC000095600164	HD	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN([C@H]2CN(CCc3ccccc3)S(=O)(=O)C2)CC1	ZINC000095600341	HD	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN([C@@H]2CN(CCc3ccccc3)S(=O)(=O)C2)CC1	ZINC000095600342	HD	Annotated	Anodyne	 
Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccco1	ZINC000095600697	HD	Annotated	Anodyne	 
Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccco1	ZINC000095600698	HD	Annotated	Anodyne	 
C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095600809	HD	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	ZINC000095601947	HD	Annotated	Mild	
C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095602404	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095603016	HD	Annotated	Anodyne	 
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1	ZINC000095603053	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)Nc1ccc(F)cc1	ZINC000095604591	HD	Annotated	Anodyne	
Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCN(c3ncccc3C#N)CC1)C(=O)N2	ZINC000095604841	HD	Annotated	Mild	 
Cc1cc2c(cc1C)-n1nnnc1[C@@H](N1CCN(c3ncccc3C#N)CC1)C(=O)N2	ZINC000095604842	HD	Annotated	Mild	 
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095605083	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO2	ZINC000095605669	HD	Annotated	Anodyne	
CCN(C)[C@@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1	ZINC000095605722	HD	Annotated	Anodyne	 
CCN(C)[C@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1	ZINC000095605723	HD	Annotated	Anodyne	 
C[C@@]1(C2OCCO2)Oc2ccc(N)cc2[C@H](/N=C(\NC#N)NCc2ccccc2)[C@@H]1O	ZINC000095607474	HD	Annotated	Mild	
O=C1[C@@H]2CCCCN2C(=O)N1CN1CCN(c2cccc3c2COCCO3)CC1	ZINC000095607813	HD	Annotated	Anodyne	
O=C1[C@H]2CCCCN2C(=O)N1CN1CCN(c2cccc3c2COCCO3)CC1	ZINC000095607814	HD	Annotated	Anodyne	
CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2cccc3ccncc23)=NO1	ZINC000095627972	HD	Annotated	Anodyne	in-man
CCC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21	ZINC000095661056	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4C)cc3)[C@@H]2C1	ZINC000095661152	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(S(C)(=O)=O)CC1	ZINC000095661437	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO	ZINC000095661689	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1	ZINC000095661824	HD	Annotated	Anodyne	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	ZINC000095661839	HD	Annotated	Mild	
COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2ccccc2)C1	ZINC000095661916	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(S(C)(=O)=O)CC1	ZINC000095662118	HD	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(C(C)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	ZINC000095662125	HD	Annotated	Anodyne	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095662279	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095662395	HD	Annotated	Mild	
CNC[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095662437	HD	Annotated	Anodyne	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	ZINC000095662915	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095663186	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4C)cc3)[C@@H]2C1	ZINC000095663290	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccc(F)cc1)C2	ZINC000095663372	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1ccc(F)cc1)C2	ZINC000095663405	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4C)cc3)[C@H]2C1	ZINC000095663421	HD	Annotated	Anodyne	
CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095663434	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095663633	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095663976	HD	Annotated	Mild	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)NC(C)C)C1	ZINC000095664057	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CN(C)C)cc3C(=O)N2C)O1	ZINC000095664069	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1	ZINC000095664394	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@H]1CO	ZINC000095664545	HD	Annotated	Mild	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095665335	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccncc1	ZINC000095666951	HD	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccccc1	ZINC000095666952	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@H]1CO	ZINC000095667132	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1C#N	ZINC000095667220	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1CO	ZINC000095667224	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@H]1CO	ZINC000095667228	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1CO	ZINC000095667232	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1CO	ZINC000095667241	HD	Annotated	Mild	
COCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)NC1CCCCC1)C2	ZINC000095667314	HD	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)NC1CCCCC1)C2	ZINC000095667318	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccncc1	ZINC000095667427	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccncc1	ZINC000095667430	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccncc1	ZINC000095667433	HD	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)NC1CCCCC1)C2	ZINC000095667446	HD	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)NC1CCCCC1)C2	ZINC000095667450	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1ccc(F)cc1)C2	ZINC000095667525	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1cccc(F)c1)C2	ZINC000095667742	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccc(C3=CCCC3)cc1)[C@H](CO)N2C(=O)COC	ZINC000095667783	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095667795	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@H](CO)N2C(=O)COC	ZINC000095667833	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H](CO)N2C(=O)COC	ZINC000095667837	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095667842	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1	ZINC000095668286	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO2	ZINC000095668395	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO2	ZINC000095668470	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@H](CO)N2C(=O)COC	ZINC000095668480	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H](CO)N2C(=O)COC	ZINC000095668484	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@H](CO)N2C(=O)COC	ZINC000095668488	HD	Annotated	Anodyne	
COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H](CO)N2C(=O)COC	ZINC000095668492	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095668510	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095675099	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095675100	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095675101	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095675102	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095675103	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095675104	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1	ZINC000095675239	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1	ZINC000095675240	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1	ZINC000095675241	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1	ZINC000095675242	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1	ZINC000095675243	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1	ZINC000095675244	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1	ZINC000095675245	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1	ZINC000095675246	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1	ZINC000095675251	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1	ZINC000095675252	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1	ZINC000095675253	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1	ZINC000095675254	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1	ZINC000095675255	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1	ZINC000095675256	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1	ZINC000095675257	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1	ZINC000095675258	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO)c1cnccn1	ZINC000095675356	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO)c1cnccn1	ZINC000095675357	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO)c1cnccn1	ZINC000095675358	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO)c1cnccn1	ZINC000095675359	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO)c1cnccn1	ZINC000095675360	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO)c1cnccn1	ZINC000095675361	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO)c1cnccn1	ZINC000095675362	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO)c1cnccn1	ZINC000095675363	HD	Annotated	Anodyne	
CC(C)NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO	ZINC000095675403	HD	Annotated	Anodyne	
CC(C)NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO	ZINC000095675404	HD	Annotated	Anodyne	
CC(C)NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO	ZINC000095675405	HD	Annotated	Anodyne	
CC(C)NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO	ZINC000095675406	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675548	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675549	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675550	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675551	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675552	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675553	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	ZINC000095675554	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	ZINC000095675555	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095675790	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095675791	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095675792	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095675793	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095675794	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095675795	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cccc(F)c1	ZINC000095675796	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cccc(F)c1	ZINC000095675797	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccn1	ZINC000095675912	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccn1	ZINC000095675913	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccn1	ZINC000095675914	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccn1	ZINC000095675915	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccn1	ZINC000095675916	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccn1	ZINC000095675917	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccn1	ZINC000095675918	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccn1	ZINC000095675919	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095675996	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095675997	HD	Annotated	Anodyne	 
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095675998	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095675999	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095676000	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095676001	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095676002	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095676003	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095676577	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095676580	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095676582	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095676584	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095676586	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095676589	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095676591	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095676593	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095676595	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095676598	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095676600	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095676603	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095676605	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095676607	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095676610	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO)c1ccc(F)cc1	ZINC000095676770	HD	Annotated	Anodyne	
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO)c1ccc(F)cc1	ZINC000095676772	HD	Annotated	Anodyne	
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO)c1ccc(F)cc1	ZINC000095676774	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO)c1ccc(F)cc1	ZINC000095676775	HD	Annotated	Anodyne	
O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO)c1ccc(F)cc1	ZINC000095676776	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO)c1ccc(F)cc1	ZINC000095676777	HD	Annotated	Anodyne	
O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO)c1ccc(F)cc1	ZINC000095676778	HD	Annotated	Anodyne	
O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO)c1ccc(F)cc1	ZINC000095676779	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO	ZINC000095676884	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO	ZINC000095676885	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO	ZINC000095676886	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO	ZINC000095676888	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO	ZINC000095676890	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO	ZINC000095676892	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO	ZINC000095676893	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO	ZINC000095676896	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676931	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676932	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676934	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676935	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676936	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676937	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676938	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095676939	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095677238	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095677239	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095677240	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095677241	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095677242	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095677243	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095677244	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095677245	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCC1	ZINC000095677343	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCC1	ZINC000095677344	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCC1	ZINC000095677345	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCC1	ZINC000095677346	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCC1	ZINC000095677347	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCC1	ZINC000095677348	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCC1	ZINC000095677349	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCC1	ZINC000095677350	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO	ZINC000095677575	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO	ZINC000095677576	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO	ZINC000095677577	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO	ZINC000095677578	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO	ZINC000095677579	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO	ZINC000095677580	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO	ZINC000095677581	HD	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO	ZINC000095677582	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)CC3CC3)[C@H](CO)O2)cc1	ZINC000095677613	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)CC3CC3)[C@@H](CO)O2)cc1	ZINC000095677614	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)CC3CC3)[C@H](CO)O2)cc1	ZINC000095677615	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)CC3CC3)[C@@H](CO)O2)cc1	ZINC000095677616	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)CC3CC3)[C@H](CO)O2)cc1	ZINC000095677617	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)CC3CC3)[C@@H](CO)O2)cc1	ZINC000095677618	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)CC3CC3)[C@H](CO)O2)cc1	ZINC000095677619	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)CC3CC3)[C@@H](CO)O2)cc1	ZINC000095677620	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677621	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677622	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677623	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677624	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677625	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677628	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677630	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095677632	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677978	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677980	HD	Annotated	Anodyne	 
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677981	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677983	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677985	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677986	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677987	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095677988	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095678358	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095678359	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678360	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678362	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095678365	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678367	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678368	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095678370	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095678371	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678373	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678374	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095678375	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095678376	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO2	ZINC000095688592	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO2	ZINC000095688593	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO2	ZINC000095688594	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO2	ZINC000095688595	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO2	ZINC000095688596	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO2	ZINC000095688597	HD	Annotated	Anodyne	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@H](C)CO2	ZINC000095688598	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688830	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095688831	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688832	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688833	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095688834	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O	ZINC000095688835	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O	ZINC000095688836	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@H](C)CO2	ZINC000095691440	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2	ZINC000095691591	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@@H](C)CO2	ZINC000095691671	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2	ZINC000095691718	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO2	ZINC000095692021	HD	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@H]1C	ZINC000095692264	HD	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C)C[C@@H]1C	ZINC000095692402	HD	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C)C[C@H]1C	ZINC000095692459	HD	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@@H]1C	ZINC000095692523	HD	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@H]1C	ZINC000095692657	HD	Annotated	Anodyne	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@@H]1C	ZINC000095692661	HD	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C)C[C@H]1C	ZINC000095692702	HD	Annotated	Anodyne	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C)C[C@@H]1C	ZINC000095692712	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)CC1CCCC1	ZINC000095694033	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)CC1CCCC1	ZINC000095694035	HD	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)CC1CCCC1	ZINC000095694037	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C	ZINC000095702506	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C	ZINC000095702507	HD	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	ZINC000095702508	HD	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C	ZINC000095702509	HD	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C	ZINC000095702510	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C	ZINC000095702511	HD	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	ZINC000095702512	HD	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C	ZINC000095702513	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095709330	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095709331	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095709332	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095709333	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095709334	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095709335	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095709336	HD	Annotated	Mild	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095709337	HD	Annotated	Mild	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095710705	HD	Annotated	Mild	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095710707	HD	Annotated	Mild	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095710710	HD	Annotated	Mild	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095710712	HD	Annotated	Mild	
CCCN(C)C[C@@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095710714	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C	ZINC000095711740	HD	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O	ZINC000095711742	HD	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C	ZINC000095711744	HD	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C	ZINC000095711746	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C	ZINC000095711749	HD	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O	ZINC000095711751	HD	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C	ZINC000095711753	HD	Annotated	Mild	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095712361	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095712364	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095712367	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095712370	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095712373	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095712376	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095712381	HD	Annotated	Anodyne	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	ZINC000095712383	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C	ZINC000095712444	HD	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C	ZINC000095714630	HD	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C	ZINC000095714632	HD	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(Br)ccc2S1(=O)=O	ZINC000095714635	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C	ZINC000095714636	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C	ZINC000095714639	HD	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C	ZINC000095714641	HD	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(Br)ccc2S1(=O)=O	ZINC000095714644	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C	ZINC000095714646	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C	ZINC000095715200	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C	ZINC000095715202	HD	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O	ZINC000095715205	HD	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C	ZINC000095715206	HD	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C	ZINC000095715208	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C	ZINC000095715210	HD	Annotated	Mild	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O	ZINC000095715212	HD	Annotated	Mild	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C	ZINC000095715213	HD	Annotated	Mild	
CNC[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095715606	HD	Annotated	Anodyne	
CNC[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095715608	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095715610	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095715612	HD	Annotated	Anodyne	
CNC[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095715614	HD	Annotated	Anodyne	
CCCN(C)C[C@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095715646	HD	Annotated	Mild	
CCCN(C)C[C@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095715647	HD	Annotated	Mild	
CCCN(C)C[C@@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095715650	HD	Annotated	Mild	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C	ZINC000095715732	HD	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C	ZINC000095715734	HD	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O	ZINC000095715736	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C	ZINC000095715738	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C	ZINC000095715739	HD	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C	ZINC000095715741	HD	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O	ZINC000095715743	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C	ZINC000095715745	HD	Annotated	Anodyne	
CCCN(C)C[C@@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095716242	HD	Annotated	Mild	
CNC[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095717191	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095717194	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095717196	HD	Annotated	Anodyne	
CNC[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095717198	HD	Annotated	Anodyne	
CNC[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095730221	HD	Annotated	Anodyne	 
CNC[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095731341	HD	Annotated	Mild	
CNC[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095731476	HD	Annotated	Mild	
CNC[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095731649	HD	Annotated	Mild	
CNC[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095731738	HD	Annotated	Mild	
CNC[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095732060	HD	Annotated	Mild	
CNC[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095732090	HD	Annotated	Mild	
CNC[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095732130	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095732321	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095732817	HD	Annotated	Anodyne	
CNC[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095732937	HD	Annotated	Anodyne	
CNC[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095732948	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095734179	HD	Annotated	Mild	
CNC[C@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095734414	HD	Annotated	Mild	
CNC[C@@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095734418	HD	Annotated	Mild	
CNC[C@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095734627	HD	Annotated	Mild	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)CC1CCCC1	ZINC000095771987	HD	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCC2)OCc2cnnn2CCCC1=O	ZINC000095773058	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)CC1CCCC1	ZINC000095773294	HD	Annotated	Anodyne	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)OCc2cn(nn2)CCCC1=O	ZINC000095783072	HD	Annotated	Anodyne	
CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n2c(=O)n(-c3ccccc3)c(=O)n2C1	ZINC000095783919	HD	Annotated	Anodyne	
Cc1nc(S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2)cn1C	ZINC000095784199	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CN(C)C1	ZINC000095793623	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CN(C)C1	ZINC000095793876	HD	Annotated	Anodyne	
O=C(O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095793887	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1	ZINC000095793888	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(Cc3cncnc3)C23CN(C(=O)COC)C3)cc1	ZINC000095793991	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(Cc3cncnc3)C23CN(C(=O)COC)C3)cc1	ZINC000095793993	HD	Annotated	Anodyne	
CCS(=O)(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)C1CCCCC1)C2	ZINC000095794014	HD	Annotated	Anodyne	
CCS(=O)(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)C1CCCCC1)C2	ZINC000095794015	HD	Annotated	Anodyne	
CS(=O)(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cc(F)ccc1F)C2	ZINC000095794027	HD	Annotated	Anodyne	
CCS(=O)(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccccc1F)C2	ZINC000095794050	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095794084	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1	ZINC000095794086	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1	ZINC000095794104	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1	ZINC000095794106	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095794192	HD	Annotated	Anodyne	
O=C(O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095794199	HD	Annotated	Anodyne	
O=C(O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095794228	HD	Annotated	Anodyne	
CCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1	ZINC000095794303	HD	Annotated	Anodyne	
CCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)Cc1ccccc1	ZINC000095794305	HD	Annotated	Anodyne	
CCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1	ZINC000095794307	HD	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@H](c2ccc(-c3cccc(OC)c3)cc2)C12CN(C(C)=O)C2	ZINC000095794363	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)CC3CC3)C23CN(S(C)(=O)=O)C3)cc1	ZINC000095794402	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CC3CC3)C23CN(S(C)(=O)=O)C3)cc1	ZINC000095794404	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CC3CC3)C23CN(S(C)(=O)=O)C3)cc1	ZINC000095794406	HD	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(OC)c3)cc2)C12CN(C(C)=O)C2	ZINC000095794453	HD	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)C12CN(C(C)=O)C2	ZINC000095794455	HD	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)C12CN(C(C)=O)C2	ZINC000095794458	HD	Annotated	Anodyne	
CC(C)NC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095794520	HD	Annotated	Anodyne	
CC(C)NC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095794522	HD	Annotated	Anodyne	
CC(C)NC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095794524	HD	Annotated	Anodyne	
O=C(O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095794560	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cc(F)ccc1F	ZINC000095794595	HD	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2	ZINC000095794716	HD	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2	ZINC000095794717	HD	Annotated	Anodyne	
COCC(=O)N1[C@@H](CO)[C@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2	ZINC000095794719	HD	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2	ZINC000095794721	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1cccc(F)c1)C2	ZINC000095794764	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1cccc(F)c1)C2	ZINC000095794765	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccc(F)cc1)C2	ZINC000095794787	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO	ZINC000095794834	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1	ZINC000095794863	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccccc1	ZINC000095794864	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095794902	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095794903	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095794904	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095794905	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095794906	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095794907	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095794937	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095794938	HD	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095794945	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095794946	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095794948	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	ZINC000095794949	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	ZINC000095794950	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095794951	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095794952	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	ZINC000095794953	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	ZINC000095794954	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095794987	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095794988	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	ZINC000095794989	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@H]2C1	ZINC000095794990	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	ZINC000095794991	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC(C)C)cc1)[C@@H]2CO	ZINC000095794992	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095795214	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1	ZINC000095795216	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1	ZINC000095795217	HD	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095795270	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095795271	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095795272	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	ZINC000095795290	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@H]23)cc1	ZINC000095795291	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	ZINC000095795292	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@H]23)cc1	ZINC000095795293	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)C4CCCCC4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795294	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)C4CCCCC4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795317	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	ZINC000095795318	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	ZINC000095795319	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095795331	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095795332	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	ZINC000095795378	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095795380	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	ZINC000095795382	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	ZINC000095795493	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	ZINC000095795533	HD	Annotated	Mild	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095795540	HD	Annotated	Anodyne	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	ZINC000095795600	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccccc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795601	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccccc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795602	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@H]23)cc1	ZINC000095795603	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	ZINC000095795604	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	ZINC000095795605	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@H]23)cc1	ZINC000095795606	HD	Annotated	Mild	
CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	ZINC000095795607	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1	ZINC000095795711	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1	ZINC000095795712	HD	Annotated	Anodyne	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	ZINC000095795726	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1	ZINC000095795734	HD	Annotated	Anodyne	
COc1cccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	ZINC000095795742	HD	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@H]34)cc2)c1	ZINC000095795743	HD	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(C)=O)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095795744	HD	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@H]34)cc2)c1	ZINC000095795745	HD	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	ZINC000095795746	HD	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	ZINC000095795747	HD	Annotated	Mild	
COc1cccc(C#Cc2ccc([C@H]3[C@H]4CN(C(C)=O)CC(=O)N4[C@H]3CO)cc2)c1	ZINC000095795748	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	ZINC000095795849	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@H]23)cc1	ZINC000095795850	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccccn4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795851	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccccn4)CC(=O)N3[C@H]2CO)cc1	ZINC000095795852	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	ZINC000095795853	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	ZINC000095795869	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@H]23)cc1	ZINC000095795870	HD	Annotated	Mild	
CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	ZINC000095795871	HD	Annotated	Mild	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CN(S(=O)(=O)c2ccccc2)C1	ZINC000095795993	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CCC2(CC1)CN(C)[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796014	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CCC2(CC1)CN(C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095796016	HD	Annotated	Anodyne	
CCCNC(=O)N1CC2(CN(C(C)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	ZINC000095796030	HD	Annotated	Anodyne	 
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)CN(C)C)CC1	ZINC000095796240	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCC2)C3)cc1	ZINC000095796254	HD	Annotated	Anodyne	
O=C(C1CC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095796260	HD	Annotated	Anodyne	
O=C(C1CC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095796262	HD	Annotated	Anodyne	
O=C(C1CC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)c1ccccc1	ZINC000095796263	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCC2)C3)cc1	ZINC000095796278	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCC2)C3)cc1	ZINC000095796279	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1	ZINC000095796284	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1ccccc1	ZINC000095796286	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1	ZINC000095796306	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CN(S(=O)(=O)c2cccs2)C1	ZINC000095796325	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2cccs2)C1	ZINC000095796326	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(C(=O)CN(C)C)CC1	ZINC000095796331	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(CC2CC2)C1	ZINC000095796337	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(CC2CC2)C1	ZINC000095796338	HD	Annotated	Anodyne	
CS(=O)(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccccc1F)C2	ZINC000095796405	HD	Annotated	Anodyne	
CS(=O)(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccccc1F)C2	ZINC000095796407	HD	Annotated	Anodyne	
CS(=O)(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1ccccc1F)C2	ZINC000095796408	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(C)C1	ZINC000095796430	HD	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	ZINC000095796632	HD	Annotated	Anodyne	
CCCC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	ZINC000095796633	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095796816	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)N(C(=O)C3CC3)[C@@H]21	ZINC000095796825	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095796837	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095796844	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095796845	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1	ZINC000095796879	HD	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(S(C)(=O)=O)C[C@@H]23)cc1	ZINC000095796905	HD	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(C)(=O)=O)CC(=O)N3[C@H]2CO)cc1	ZINC000095796906	HD	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(C)(=O)=O)C[C@H]23)cc1	ZINC000095796907	HD	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(C)(=O)=O)CC(=O)N3[C@H]2CO)cc1	ZINC000095796908	HD	Annotated	Anodyne	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(C)(=O)=O)C[C@@H]23)cc1	ZINC000095796909	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)CC	ZINC000095796933	HD	Annotated	Anodyne	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(C)=O	ZINC000095796973	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095797012	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095797057	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095797059	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095797072	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797090	HD	Annotated	Mild	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797091	HD	Annotated	Mild	
O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797092	HD	Annotated	Mild	
O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797093	HD	Annotated	Mild	
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797094	HD	Annotated	Mild	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797095	HD	Annotated	Mild	
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797096	HD	Annotated	Mild	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1C	ZINC000095797108	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797135	HD	Annotated	Mild	
O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095797154	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(C)=O	ZINC000095797167	HD	Annotated	Anodyne	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]2N1C	ZINC000095797189	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095797214	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cc(F)ccc1F	ZINC000095797218	HD	Annotated	Anodyne	
O=C(N[C@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095797221	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095797251	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095797262	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797296	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797297	HD	Annotated	Mild	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CC3)C23CN(S(=O)(=O)CC)C3)cc1	ZINC000095797400	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095797428	HD	Annotated	Anodyne	
COc1ccc(-c2ccc3n(c2=O)C[C@@H]2N[C@H]3[C@H](C(=O)N3CCCCC3)[C@H]2CO)cc1	ZINC000095797506	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095797564	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CC3)C23CN(S(=O)(=O)CC)C3)cc1	ZINC000095797613	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)C23CN(S(=O)(=O)CC)C3)cc1	ZINC000095797617	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095797618	HD	Annotated	Anodyne	
COc1ccc(-c2ccc3n(c2=O)C[C@H]2N[C@@H]3[C@@H](C(=O)N3CCCCC3)[C@@H]2CO)cc1	ZINC000095797651	HD	Annotated	Anodyne	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797673	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797674	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797675	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797676	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797677	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1C#N	ZINC000095797695	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797713	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797714	HD	Annotated	Mild	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797715	HD	Annotated	Mild	
COc1cccc(CN2C[C@H]3O[C@H](CNS(=O)(=O)c4cn(C)cn4)CC[C@H]32)c1	ZINC000095797749	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797774	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797775	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095797776	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797777	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095797778	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095797780	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	ZINC000095797827	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	ZINC000095797828	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	ZINC000095797829	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	ZINC000095797830	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO	ZINC000095797831	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO	ZINC000095797832	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	ZINC000095797833	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	ZINC000095797838	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095798032	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	ZINC000095798033	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095798034	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1	ZINC000095798035	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO	ZINC000095798036	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1	ZINC000095798037	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO	ZINC000095798081	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO	ZINC000095798082	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1	ZINC000095798083	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1	ZINC000095798084	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1	ZINC000095798085	HD	Annotated	Anodyne	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1	ZINC000095798086	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@H]2C1	ZINC000095798093	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@@H]2C1	ZINC000095798094	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@@H]2C1	ZINC000095798095	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(C(=O)N(C)C)cc3)cc1)[C@@H]2CO	ZINC000095798096	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@@H]2C1	ZINC000095798097	HD	Annotated	Anodyne	
CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000095798098	HD	Annotated	Mild	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	ZINC000095798105	HD	Annotated	Mild	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095798106	HD	Annotated	Mild	
CN(C)CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	ZINC000095798107	HD	Annotated	Mild	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095798115	HD	Annotated	Mild	
CCCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095798116	HD	Annotated	Mild	
CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095798117	HD	Annotated	Mild	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	ZINC000095798118	HD	Annotated	Mild	
CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	ZINC000095798119	HD	Annotated	Mild	
CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	ZINC000095798120	HD	Annotated	Mild	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095798149	HD	Annotated	Anodyne	 
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095798150	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095798151	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095798152	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095798153	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095798154	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095798155	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095798156	HD	Annotated	Anodyne	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	ZINC000095798166	HD	Annotated	Mild	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	ZINC000095798167	HD	Annotated	Mild	
COCC1=C([C@H](O)c2ccccc2)[C@H](CO)n2c(=O)n(-c3ccccc3)c(=O)n2C1	ZINC000095798290	HD	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2	ZINC000095798413	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1CO	ZINC000095798428	HD	Annotated	Mild	
CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO	ZINC000095798452	HD	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(C)=O)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095798505	HD	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(C)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	ZINC000095798506	HD	Annotated	Anodyne	
CC(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	ZINC000095798532	HD	Annotated	Anodyne	
CCOC(=O)[C@@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	ZINC000095798542	HD	Annotated	Mild	
CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	ZINC000095798543	HD	Annotated	Mild	
CCOC(=O)[C@@H]1C=C2C(=O)N3C=CC=C[C@@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	ZINC000095798544	HD	Annotated	Mild	
CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	ZINC000095798545	HD	Annotated	Mild	
Cc1nnc(Sc2ccc(/C=N/NC(=O)c3ccc(C(=O)NO)cc3)o2)n1C	ZINC000095809305	HD	Annotated	Reactive	
Cc1nnc(Sc2ccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)o2)n1C	ZINC000095809713	HD	Annotated	Reactive	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)CC1CCCC1	ZINC000095810140	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)CC1CCCC1	ZINC000095818370	HD	Annotated	Anodyne	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)CC1CCCC1	ZINC000095818375	HD	Annotated	Anodyne	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)CC1CCCC1	ZINC000095818620	HD	Annotated	Anodyne	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)CC1CCCC1	ZINC000095818625	HD	Annotated	Anodyne	
CCC[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2	ZINC000095854503	HD	Annotated	Mild	
CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2	ZINC000095854504	HD	Annotated	Mild	
CNC[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095854684	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095854686	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095856131	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095856133	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095856801	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095856817	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095856839	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095857609	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	ZINC000095859287	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095859920	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095859944	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	ZINC000095859966	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095860709	HD	Annotated	Anodyne	
CNC[C@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	ZINC000095860719	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095861473	HD	Annotated	Anodyne	
CNC[C@@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095861476	HD	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccnc2)c3=O)[C@@H]1CO	ZINC000095864519	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C)C1	ZINC000095864744	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(C)C1	ZINC000095864791	HD	Annotated	Anodyne	
COCC(=O)N1CC2(CCN(C(C)=O)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	ZINC000095865094	HD	Annotated	Anodyne	
COCC(=O)N1CC2(CCN(C(C)=O)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	ZINC000095865096	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(C)C1	ZINC000095865311	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C)C1	ZINC000095865312	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(CC2CC2)C1	ZINC000095865350	HD	Annotated	Anodyne	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(CC2CC2)C1	ZINC000095865351	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095866190	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095866192	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866193	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095866194	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866195	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866196	HD	Annotated	Anodyne	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	ZINC000095866231	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	ZINC000095866232	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	ZINC000095866233	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	ZINC000095866234	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	ZINC000095866235	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	ZINC000095866263	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	ZINC000095866264	HD	Annotated	Mild	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	ZINC000095866265	HD	Annotated	Mild	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095866280	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866281	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866368	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095866369	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095866370	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	ZINC000095866371	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866394	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	ZINC000095866395	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866396	HD	Annotated	Anodyne	
O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	ZINC000095866397	HD	Annotated	Anodyne	
O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)C1CCCC1	ZINC000095866660	HD	Annotated	Anodyne	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	ZINC000095866735	HD	Annotated	Mild	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@H]23)cc1	ZINC000095866736	HD	Annotated	Mild	
CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	ZINC000095866737	HD	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@H]23)cc1	ZINC000095866738	HD	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	ZINC000095866739	HD	Annotated	Mild	
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO)C1CCOCC1	ZINC000095866758	HD	Annotated	Anodyne	
CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cnccn4)CC(=O)N3[C@H]2CO)cc1	ZINC000095866776	HD	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	ZINC000095866777	HD	Annotated	Mild	
CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cnccn4)CC(=O)N3[C@H]2CO)cc1	ZINC000095866778	HD	Annotated	Mild	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CC2)[C@@H](C(=O)NC2CCC2)[C@@H]1CO	ZINC000095866851	HD	Annotated	Anodyne	
O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO)C1CCOCC1	ZINC000095866962	HD	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1C(=O)C1CCCC1	ZINC000095866991	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)NC(C)C)C1	ZINC000095867465	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CCC2(CC1)CN[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095867680	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CCC2(CC1)CN[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095867681	HD	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(C)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095868542	HD	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)CN(C(C)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C	ZINC000095868543	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(C)=O)C1	ZINC000095868590	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(C(C)=O)C1	ZINC000095868591	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(C)C1	ZINC000095868633	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CN(C)C1	ZINC000095868634	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CN(C)C1	ZINC000095868663	HD	Annotated	Anodyne	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CN(C)C1	ZINC000095868664	HD	Annotated	Anodyne	
O=C(O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCC1	ZINC000095869175	HD	Annotated	Anodyne	
O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])O1)C1CCC1	ZINC000095869253	HD	Annotated	Bother	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1C#N	ZINC000095869269	HD	Annotated	Mild	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095869272	HD	Annotated	Anodyne	
CCCNC(=O)NC[C@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])O1	ZINC000095869274	HD	Annotated	Bother	
O=C(NC1CCCC1)[C@H]1N[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]2[C@@H]1CO	ZINC000095869280	HD	Annotated	Anodyne	
O=C(NC1CCCC1)[C@@H]1N[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@H]1CO	ZINC000095869321	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	ZINC000095869330	HD	Annotated	Mild	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	ZINC000095869371	HD	Annotated	Mild	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095869401	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1CO	ZINC000095869411	HD	Annotated	Mild	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095869429	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095869431	HD	Annotated	Anodyne	
O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])O1)C1CCCC1	ZINC000095869445	HD	Annotated	Bother	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)C1CCCC1	ZINC000095869463	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1CO	ZINC000095869478	HD	Annotated	Mild	
CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1	ZINC000095869497	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1	ZINC000095869499	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095869561	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1	ZINC000095869562	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095869582	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095869583	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871329	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	ZINC000095871330	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095871331	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095871332	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871333	HD	Annotated	Mild	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095871334	HD	Annotated	Mild	
CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1	ZINC000095871362	HD	Annotated	Anodyne	
CN(C)CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1	ZINC000095871363	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095871408	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@H]2C1	ZINC000095871409	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095871442	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(C(=O)N(C)C)c3)cc1)[C@@H]2CO	ZINC000095871443	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(C(=O)N(C)C)c3)cc1)[C@@H]2CO	ZINC000095871444	HD	Annotated	Anodyne	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1	ZINC000095871445	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1	ZINC000095871576	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1	ZINC000095871614	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H]2CO	ZINC000095871615	HD	Annotated	Anodyne	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C)cc4)cc3)[C@H]2C1	ZINC000095871616	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1cccc(F)c1)C2	ZINC000095871664	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl	ZINC000095871701	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCc1ccccc1Cl	ZINC000095871731	HD	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(CCC)[C@H]2CNC(=O)CN2CCOCC2)cc1	ZINC000095871841	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095872049	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1[C@H](CO)[C@H](c2ccccc2)C12CN(Cc1cncnc1)C2	ZINC000095872065	HD	Annotated	Anodyne	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@H]23)cc1	ZINC000095874257	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	ZINC000095874258	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	ZINC000095874259	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	ZINC000095874260	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	ZINC000095874261	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@H]3CN(Cc4cncnc4)CCCCN3[C@H]2CO)cc1	ZINC000095874262	HD	Annotated	Mild	
COCC#Cc1ccc([C@H]2[C@H]3CN(Cc4cncnc4)CCCCN3[C@H]2CO)cc1	ZINC000095874263	HD	Annotated	Mild	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@H]23)cc1	ZINC000095874264	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095874273	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	ZINC000095874274	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095874275	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095874276	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	ZINC000095874277	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	ZINC000095874278	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	ZINC000095874279	HD	Annotated	Mild	
COCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	ZINC000095874280	HD	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC(C)(C)O)cc1)[C@@H]2CO	ZINC000095874373	HD	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC(C)(C)O)cc3)[C@@H]2C1	ZINC000095874374	HD	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC(C)(C)O)cc3)[C@H]2C1	ZINC000095874375	HD	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC(C)(C)O)cc3)[C@@H]2C1	ZINC000095874376	HD	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC(C)(C)O)cc3)[C@H]2C1	ZINC000095874377	HD	Annotated	Mild	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC(C)(C)O)cc3)[C@@H]2C1	ZINC000095874378	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	ZINC000095875006	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875007	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875008	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875009	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875010	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875011	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	ZINC000095875012	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	ZINC000095875013	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875014	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	ZINC000095875015	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	ZINC000095875016	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875017	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	ZINC000095875018	HD	Annotated	Mild	
C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	ZINC000095875019	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	ZINC000095875020	HD	Annotated	Mild	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	ZINC000095875021	HD	Annotated	Mild	
CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1	ZINC000095875523	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875584	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095875585	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095875586	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095875587	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875588	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875589	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095875590	HD	Annotated	Anodyne	
CS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875591	HD	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@H]21	ZINC000095878501	HD	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21	ZINC000095878502	HD	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@H]2CO	ZINC000095878503	HD	Annotated	Anodyne	
O=C(CN1CCOCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@@H]21	ZINC000095878504	HD	Annotated	Anodyne	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO	ZINC000095878844	HD	Annotated	Anodyne	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO	ZINC000095878845	HD	Annotated	Anodyne	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO	ZINC000095878846	HD	Annotated	Anodyne	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO	ZINC000095878847	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1	ZINC000095878921	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)CC1CC1	ZINC000095878922	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)C1CC1	ZINC000095878937	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)C1CC1	ZINC000095878938	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1	ZINC000095878942	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO	ZINC000095878943	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)C1CCC1	ZINC000095878948	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)C1CCC1	ZINC000095878949	HD	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)C1CCC1	ZINC000095878978	HD	Annotated	Anodyne	
O=C(O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1	ZINC000095878979	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)[C@H]2N1CC1CC1	ZINC000095879040	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)[C@@H]2N1CC1CC1	ZINC000095879041	HD	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CC1)c1ccccc1	ZINC000095879059	HD	Annotated	Anodyne	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CC1)c1ccccc1	ZINC000095879060	HD	Annotated	Anodyne	
C[C@@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1)c1ccccc1	ZINC000095879061	HD	Annotated	Anodyne	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)C1CC1	ZINC000095879066	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)C1CC1	ZINC000095879067	HD	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1	ZINC000095879074	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NC4CCC4)[C@H]3N2C)c1	ZINC000095879086	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]3N2C)c1	ZINC000095879087	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)N[C@@H]32)c1	ZINC000095879090	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)NC3CCC3)[C@@H]2CO)c1	ZINC000095879091	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CC1CCOCC1	ZINC000095879507	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1	ZINC000095879508	HD	Annotated	Anodyne	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1CC	ZINC000095879539	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1CC	ZINC000095879540	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(C)=O	ZINC000095879555	HD	Annotated	Anodyne	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(C)=O	ZINC000095879556	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1	ZINC000095879581	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1	ZINC000095879582	HD	Annotated	Anodyne	
CCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21	ZINC000095879588	HD	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C	ZINC000095879589	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC	ZINC000095879590	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]1N2CC	ZINC000095879591	HD	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C	ZINC000095879620	HD	Annotated	Anodyne	
CCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]21	ZINC000095879621	HD	Annotated	Anodyne	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1CCC	ZINC000095879715	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1CCC	ZINC000095879716	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2CC1CC1	ZINC000095879820	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095879821	HD	Annotated	Anodyne	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)CC	ZINC000095879887	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)CC	ZINC000095879888	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(C)=O	ZINC000095880024	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(C)=O	ZINC000095880025	HD	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1	ZINC000095880050	HD	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO	ZINC000095880051	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C	ZINC000095880065	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C	ZINC000095880066	HD	Annotated	Anodyne	
COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2C	ZINC000095880071	HD	Annotated	Anodyne	
COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C	ZINC000095880072	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]2N1C(C)=O	ZINC000095880083	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)[C@@H]2N1C(C)=O	ZINC000095880084	HD	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCCOC)[C@@H]2CO	ZINC000095880116	HD	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCOC	ZINC000095880117	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccc(F)cc1	ZINC000095880133	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO	ZINC000095880134	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CC3CCOCC3)[C@@H]21	ZINC000095880137	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCOCC2)[C@@H](C(=O)N(C)C)[C@@H]1CO	ZINC000095880138	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccccc1	ZINC000095880139	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccccc1	ZINC000095880140	HD	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccncc2)c3=O)[C@@H]1CO	ZINC000095880148	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1C(=O)C1CC1	ZINC000095880149	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1C(=O)C1CC1	ZINC000095880150	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC	ZINC000095880239	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO	ZINC000095880240	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2C(C)=O	ZINC000095880269	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(C)=O	ZINC000095880270	HD	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C	ZINC000095880296	HD	Annotated	Anodyne	
CCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]21	ZINC000095880297	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C	ZINC000095880330	HD	Annotated	Anodyne	
CCC(=O)N1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21	ZINC000095880331	HD	Annotated	Anodyne	
CC(=O)N1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21	ZINC000095880334	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C	ZINC000095880335	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C)[C@@H](C(=O)NCC3CC3)[C@@H]2CO)c1	ZINC000095880353	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC4CC4)N(C)[C@@H]32)c1	ZINC000095880354	HD	Annotated	Anodyne	
O=C([C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccc(F)cc2)c3=O)[C@@H]1CO)N1CCCCC1	ZINC000095880368	HD	Annotated	Anodyne	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2)N1CCCCC1	ZINC000095880369	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCCC4)N[C@@H]32)c1	ZINC000095880403	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)NC3CCCC3)[C@@H]2CO)c1	ZINC000095880404	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(C)=O	ZINC000095880413	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(C)=O	ZINC000095880414	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(C)=O	ZINC000095880423	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2C(C)=O	ZINC000095880424	HD	Annotated	Anodyne	
O=C(NC1CCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccc(F)c2)c3=O)[C@@H]1CO	ZINC000095880568	HD	Annotated	Anodyne	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2	ZINC000095880569	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)C1CC1	ZINC000095880570	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)C1CC1	ZINC000095880571	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(C)=O	ZINC000095880621	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(C)=O	ZINC000095880622	HD	Annotated	Anodyne	
O=C([C@H]1N[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]2[C@@H]1CO)N1CCCCC1	ZINC000095880627	HD	Annotated	Anodyne	
O=C([C@@H]1N[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@H]1CO)N1CCCCC1	ZINC000095880628	HD	Annotated	Anodyne	
CCC(=O)N1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21	ZINC000095880629	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC	ZINC000095880630	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095880641	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2CC1CC1	ZINC000095880642	HD	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCCC1)[C@@H]2CO	ZINC000095880655	HD	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCCC1	ZINC000095880656	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2N[C@@H]3[C@@H](C(=O)N3CCCCC3)[C@@H]2CO)c1	ZINC000095880683	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@@H]2N[C@H]3[C@H](C(=O)N3CCCCC3)[C@H]2CO)c1	ZINC000095880684	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1	ZINC000095880685	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO	ZINC000095880686	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1C	ZINC000095880710	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1C	ZINC000095880711	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C	ZINC000095880728	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO	ZINC000095880729	HD	Annotated	Anodyne	
CCC(=O)N1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21	ZINC000095880732	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC	ZINC000095880733	HD	Annotated	Anodyne	
CCCN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO	ZINC000095880791	HD	Annotated	Anodyne	
CCCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1	ZINC000095880792	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)N(C)[C@@H]21	ZINC000095880851	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)NCc2ccc(F)cc2)[C@@H]1CO	ZINC000095880852	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1	ZINC000095880863	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CC1	ZINC000095880864	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1	ZINC000095880940	HD	Annotated	Anodyne	
CC(=O)N1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	ZINC000095880941	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccccc3)[C@H]2N1C	ZINC000095880942	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccccc3)[C@@H]2N1C	ZINC000095880943	HD	Annotated	Anodyne	
CN1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21	ZINC000095880948	HD	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1	ZINC000095880949	HD	Annotated	Anodyne	
O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F)N1CCCCC1	ZINC000095881033	HD	Annotated	Anodyne	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F)N1CCCCC1	ZINC000095881034	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1C(C)=O	ZINC000095881049	HD	Annotated	Anodyne	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(C)=O	ZINC000095881050	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO	ZINC000095881067	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1	ZINC000095881068	HD	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C	ZINC000095881182	HD	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO	ZINC000095881183	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N4CCCCC4)N[C@@H]32)c1	ZINC000095881201	HD	Annotated	Anodyne	
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCCCC3)[C@@H]2CO)c1	ZINC000095881202	HD	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1	ZINC000095881248	HD	Annotated	Anodyne	
CN1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21	ZINC000095881249	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1Cc1cncnc1	ZINC000095881254	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1Cc1cncnc1	ZINC000095881255	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(C)=O	ZINC000095881296	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(C)=O	ZINC000095881297	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]1CO	ZINC000095881386	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N[C@@H]21	ZINC000095881387	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C	ZINC000095881392	HD	Annotated	Anodyne	
CC(=O)N1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21	ZINC000095881393	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO	ZINC000095881394	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C	ZINC000095881395	HD	Annotated	Anodyne	
CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCCOC)[C@@H]2CO	ZINC000095881443	HD	Annotated	Anodyne	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCOC	ZINC000095881444	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C	ZINC000095881549	HD	Annotated	Anodyne	
CC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO	ZINC000095881550	HD	Annotated	Anodyne	
CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1	ZINC000095881594	HD	Annotated	Anodyne	
CN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO	ZINC000095881595	HD	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	ZINC000095881610	HD	Annotated	Anodyne	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2CC1CC1	ZINC000095881611	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)CC	ZINC000095881683	HD	Annotated	Anodyne	
CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC	ZINC000095881684	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC(F)(F)F)[C@@H](C(=O)N(C)C)[C@@H]1CO	ZINC000095881693	HD	Annotated	Anodyne	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]21	ZINC000095881694	HD	Annotated	Anodyne	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccn1)N1CCCCC1	ZINC000095881705	HD	Annotated	Anodyne	
O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1)N1CCCCC1	ZINC000095881706	HD	Annotated	Anodyne	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)C1CC1	ZINC000095881732	HD	Annotated	Anodyne	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)C1CC1	ZINC000095881733	HD	Annotated	Anodyne	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)CC1CC1	ZINC000095881803	HD	Annotated	Anodyne	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)CC1CC1	ZINC000095881804	HD	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cncnc2)c3=O)[C@@H]1CO	ZINC000095881819	HD	Annotated	Anodyne	
O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2	ZINC000095881820	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO	ZINC000095884612	HD	Annotated	Anodyne	
CCC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC	ZINC000095884613	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3CC3CCCCC3)O2)CC1	ZINC000095885480	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3CC3CCCCC3)O2)CC1	ZINC000095885481	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3CC3CCCCC3)O2)CC1	ZINC000095885482	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CCCCC3)O2)CC1	ZINC000095885483	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CCCCC3)O2)CC1	ZINC000095885484	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3CC3CCCCC3)O2)CC1	ZINC000095885485	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885913	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885914	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885915	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885916	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885917	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885918	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885919	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCC1	ZINC000095885920	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886169	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886170	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886171	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886172	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886173	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886174	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886175	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1	ZINC000095886176	HD	Annotated	Anodyne	
CCC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21	ZINC000095886356	HD	Annotated	Anodyne	
CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21	ZINC000095886357	HD	Annotated	Anodyne	
CCC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21	ZINC000095886358	HD	Annotated	Anodyne	
CCC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21	ZINC000095886359	HD	Annotated	Anodyne	
CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21	ZINC000095886360	HD	Annotated	Anodyne	
CCC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21	ZINC000095886361	HD	Annotated	Anodyne	
CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21	ZINC000095886362	HD	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886384	HD	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886385	HD	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886386	HD	Annotated	Anodyne	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886387	HD	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886388	HD	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886389	HD	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886390	HD	Annotated	Anodyne	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1	ZINC000095886391	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886444	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886445	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886446	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886447	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886448	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886449	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886450	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1	ZINC000095886451	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886657	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886658	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886659	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886660	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886661	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886662	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886663	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N1CCOCC1	ZINC000095886664	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886809	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886810	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886811	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886812	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886813	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886814	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886815	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1	ZINC000095886816	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1	ZINC000095887072	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1	ZINC000095887073	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1	ZINC000095887074	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1	ZINC000095887075	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1	ZINC000095887076	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887557	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887559	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887561	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887562	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887564	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887566	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887568	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2F)O1)NC1CCC1	ZINC000095887570	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]32)c1	ZINC000095887619	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N(C)C)CC[C@H]32)c1	ZINC000095887621	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N(C)C)CC[C@H]32)c1	ZINC000095887622	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N(C)C)CC[C@H]32)c1	ZINC000095887624	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]32)c1	ZINC000095887625	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N(C)C)CC[C@@H]32)c1	ZINC000095887626	HD	Annotated	Anodyne	
COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N(C)C)CC[C@@H]32)c1	ZINC000095887627	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCC2)O1	ZINC000095887628	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCC2)O1	ZINC000095887629	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCC2)O1	ZINC000095887630	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCC2)O1	ZINC000095887631	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCCC2)O1	ZINC000095887632	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCCC2)O1	ZINC000095887633	HD	Annotated	Anodyne	
CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCCC2)O1	ZINC000095887634	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095888035	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095888036	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095888037	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095888038	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095888039	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095888040	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2	ZINC000095888041	HD	Annotated	Anodyne	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2	ZINC000095888042	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888066	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888067	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888068	HD	Annotated	Anodyne	 
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888069	HD	Annotated	Anodyne	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888070	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888071	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095888072	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO2	ZINC000095889238	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO2	ZINC000095889239	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO2	ZINC000095889240	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2	ZINC000095889241	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)OC)O[C@H]1CO2	ZINC000095889242	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)OC)O[C@H]1CO2	ZINC000095889243	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2	ZINC000095889244	HD	Annotated	Anodyne	 
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1	ZINC000095889249	HD	Annotated	Anodyne	 
COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889373	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889374	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889375	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889376	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889377	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889378	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	ZINC000095889379	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891580	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891581	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891582	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891583	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891584	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891585	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891586	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095891587	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891588	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891589	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891590	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891591	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891592	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891593	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891594	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1	ZINC000095891595	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC)O[C@@H]1CO2	ZINC000095891646	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC)O[C@H]1CO2	ZINC000095891647	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC)O[C@@H]1CO2	ZINC000095891648	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC)O[C@@H]1CO2	ZINC000095891649	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC)O[C@@H]1CO2	ZINC000095891650	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC)O[C@H]1CO2	ZINC000095891651	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC)O[C@H]1CO2	ZINC000095891652	HD	Annotated	Anodyne	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC)O[C@H]1CO2	ZINC000095891653	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891661	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891662	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891663	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891664	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891665	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891666	HD	Annotated	Anodyne	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891667	HD	Annotated	Anodyne	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1	ZINC000095891668	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892532	HD	Annotated	Anodyne	 
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892533	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892534	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892535	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892536	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892537	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892538	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CC4)cc3C(=O)N2C)O1	ZINC000095892539	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095893780	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095893781	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095893782	HD	Annotated	Anodyne	
O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095893783	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccn1	ZINC000095893784	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccn1	ZINC000095893785	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccn1	ZINC000095893786	HD	Annotated	Anodyne	
O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccn1	ZINC000095893787	HD	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1	ZINC000095893889	HD	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1	ZINC000095893891	HD	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1	ZINC000095894111	HD	Annotated	Anodyne	
O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1	ZINC000095894164	HD	Annotated	Anodyne	
O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095894315	HD	Annotated	Anodyne	
O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1	ZINC000095894316	HD	Annotated	Anodyne	
O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095894317	HD	Annotated	Anodyne	
O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1	ZINC000095894318	HD	Annotated	Anodyne	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	ZINC000095897569	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1C#N	ZINC000095897570	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	ZINC000095897571	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	ZINC000095897572	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	ZINC000095897573	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@H]1CO	ZINC000095897574	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@H]1CO	ZINC000095897575	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1C#N	ZINC000095897576	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@H]1CO	ZINC000095897759	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO	ZINC000095897760	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO	ZINC000095897761	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1C#N	ZINC000095897762	HD	Annotated	Mild	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO	ZINC000095897763	HD	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	ZINC000095898296	HD	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	ZINC000095898297	HD	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N(S(C)(=O)=O)[C@H]3C#N)cc2)cc1	ZINC000095898298	HD	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	ZINC000095898299	HD	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(S(C)(=O)=O)[C@@H]3CO)cc2)cc1	ZINC000095898300	HD	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	ZINC000095898301	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898540	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898541	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898542	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898543	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898544	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898545	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898546	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898547	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898548	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898549	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898550	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898551	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898552	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898553	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	ZINC000095898554	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898555	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898556	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898557	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898558	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898559	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898560	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898561	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898562	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898563	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898564	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898565	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898566	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	ZINC000095898567	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898568	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	ZINC000095898569	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898570	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898571	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898572	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898573	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898574	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898575	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898576	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898577	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898578	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898579	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898580	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898653	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898654	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898655	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898656	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898657	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898658	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898659	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	ZINC000095898660	HD	Annotated	Mild	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898661	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898662	HD	Annotated	Mild	
CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898663	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898664	HD	Annotated	Mild	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898665	HD	Annotated	Mild	
CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	ZINC000095898666	HD	Annotated	Mild	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900049	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900050	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900051	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900052	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900053	HD	Annotated	Anodyne	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900054	HD	Annotated	Anodyne	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900055	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095900105	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095900106	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095900107	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095900108	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900109	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2	ZINC000095900110	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900111	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2	ZINC000095900112	HD	Annotated	Anodyne	
O=C(O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900323	HD	Annotated	Anodyne	
O=C(O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900324	HD	Annotated	Anodyne	
O=C(O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900325	HD	Annotated	Anodyne	
O=C(O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900326	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@H]1O2	ZINC000095900327	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCC3CC3)O[C@H](CO)[C@@H]1O2	ZINC000095900328	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@H]1O2	ZINC000095900329	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@H](CO)[C@@H]1O2	ZINC000095900330	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900331	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900332	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCC3CC3)O[C@H](CO)[C@H]1O2	ZINC000095900333	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900558	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900559	HD	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900560	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900561	HD	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900562	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@H]1O2	ZINC000095900623	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCC3CC3)O[C@H](CO)[C@@H]1O2	ZINC000095900624	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@H]1O2	ZINC000095900625	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@H](CO)[C@@H]1O2	ZINC000095900626	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCC3CC3)O[C@H](CO)[C@H]1O2	ZINC000095900627	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900628	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2	ZINC000095900629	HD	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCC3CC3)O[C@H](CO)[C@H]1O2	ZINC000095900630	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900706	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900707	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900708	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900709	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900710	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900711	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900712	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900713	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900940	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900941	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095900942	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095900943	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900944	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900945	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095900946	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095900947	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095901167	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095901168	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095901169	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095901170	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095901171	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2	ZINC000095901172	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095901173	HD	Annotated	Anodyne	
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2	ZINC000095901174	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095901390	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095901391	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095901392	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095901393	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095901394	HD	Annotated	Anodyne	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095901395	HD	Annotated	Anodyne	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095901396	HD	Annotated	Anodyne	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2	ZINC000095901812	HD	Annotated	Clean	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095901813	HD	Annotated	Clean	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095901814	HD	Annotated	Clean	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2	ZINC000095901815	HD	Annotated	Clean	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@H]1O2	ZINC000095901816	HD	Annotated	Clean	
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095902123	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095902124	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095902125	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095902126	HD	Annotated	Anodyne	
COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095902127	HD	Annotated	Anodyne	
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095902128	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1	ZINC000095902129	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1	ZINC000095902130	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095902131	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1	ZINC000095902132	HD	Annotated	Anodyne	
CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1	ZINC000095902133	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCC1	ZINC000095903262	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCC1	ZINC000095903263	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCC1	ZINC000095903264	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCC1	ZINC000095903266	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCC1	ZINC000095903268	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCC1	ZINC000095903270	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCC1	ZINC000095903271	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCC1	ZINC000095903272	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095903289	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095903290	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095903291	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095903292	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095903293	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095903294	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095903295	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)C3CCCC3)O[C@H]2CO)cc1	ZINC000095903353	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)C3CCCC3)O[C@H]2CO)cc1	ZINC000095903354	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)C3CCCC3)O[C@@H]2CO)cc1	ZINC000095903356	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCCC3)O[C@@H]2CO)cc1	ZINC000095903357	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)C3CCCC3)O[C@H]2CO)cc1	ZINC000095903358	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)C3CCCC3)O[C@@H]2CO)cc1	ZINC000095903359	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCCC3)O[C@H]2CO)cc1	ZINC000095903361	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)C3CCCC3)O[C@@H]2CO)cc1	ZINC000095903363	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCCC1	ZINC000095903373	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCCC1	ZINC000095903374	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCCC1	ZINC000095903376	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCCC1	ZINC000095903377	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCCC1	ZINC000095903379	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCCC1	ZINC000095903381	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCCC1	ZINC000095903382	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO	ZINC000095903594	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO	ZINC000095903595	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO	ZINC000095903596	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO	ZINC000095903598	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO	ZINC000095903600	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO	ZINC000095903601	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1	ZINC000095903826	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1)c1cnccn1	ZINC000095903827	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1)c1cnccn1	ZINC000095903828	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1	ZINC000095903829	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1)c1cnccn1	ZINC000095903830	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1	ZINC000095903831	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1	ZINC000095903832	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1)c1cnccn1	ZINC000095903833	HD	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO	ZINC000095903838	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCC1	ZINC000095903855	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCC1	ZINC000095903856	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCC1	ZINC000095903857	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCC1	ZINC000095903858	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCC1	ZINC000095903859	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCC1	ZINC000095903860	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCC1	ZINC000095903861	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCC1	ZINC000095903862	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095903911	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095903912	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095903913	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095903914	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095903915	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095903916	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1	ZINC000095903918	HD	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1	ZINC000095903920	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095903974	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095903975	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095903976	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095903977	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095903978	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1	ZINC000095903979	HD	Annotated	Anodyne	
O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1	ZINC000095903980	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)C3CCC3)O[C@H]2CO)cc1	ZINC000095903997	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)C3CCC3)O[C@H]2CO)cc1	ZINC000095903999	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCC3)O[C@@H]2CO)cc1	ZINC000095904000	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)C3CCC3)O[C@H]2CO)cc1	ZINC000095904001	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)C3CCC3)O[C@@H]2CO)cc1	ZINC000095904002	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)C3CCC3)O[C@@H]2CO)cc1	ZINC000095904004	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCC3)O[C@H]2CO)cc1	ZINC000095904006	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)C3CCC3)O[C@@H]2CO)cc1	ZINC000095904008	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1	ZINC000095904089	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1	ZINC000095904092	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1	ZINC000095904094	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1	ZINC000095904095	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1	ZINC000095904096	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1	ZINC000095904097	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1	ZINC000095904099	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1	ZINC000095904100	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4CC4)nn3)O[C@H]2CO)cc1	ZINC000095904171	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4CC4)nn3)O[C@@H]2CO)cc1	ZINC000095904172	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4CC4)nn3)O[C@H]2CO)cc1	ZINC000095904173	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CC4)nn3)O[C@@H]2CO)cc1	ZINC000095904174	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CC4)nn3)O[C@H]2CO)cc1	ZINC000095904175	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CC4)nn3)O[C@@H]2CO)cc1	ZINC000095904176	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CC4)nn3)O[C@H]2CO)cc1	ZINC000095904177	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4CC4)nn3)O[C@@H]2CO)cc1	ZINC000095904178	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095904698	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095904699	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095904700	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095904701	HD	Annotated	Anodyne	 
O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095904702	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095904703	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095904704	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095904705	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095904720	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095904721	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095904722	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904771	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904772	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904773	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904774	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904775	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904776	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904777	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904778	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904831	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904832	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904833	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904834	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904835	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904836	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1ccccn1	ZINC000095904837	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1ccccn1	ZINC000095904838	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904926	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904927	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904928	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904929	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904930	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904931	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1	ZINC000095904932	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1	ZINC000095904933	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095904965	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095904966	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095904967	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095904968	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095904969	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095904970	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CCCC2)[C@H](CO)O1	ZINC000095904971	HD	Annotated	Anodyne	
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1	ZINC000095904972	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	ZINC000095904995	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	ZINC000095904996	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	ZINC000095904997	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	ZINC000095904998	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	ZINC000095904999	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	ZINC000095905000	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	ZINC000095905001	HD	Annotated	Anodyne	
O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	ZINC000095905002	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905019	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905020	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905021	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905022	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905023	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905024	HD	Annotated	Anodyne	
O=C(C[C@H]1CC[C@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905025	HD	Annotated	Anodyne	
O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	ZINC000095905026	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCC1	ZINC000095905129	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1	ZINC000095905130	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1	ZINC000095905131	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCC1	ZINC000095905132	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1	ZINC000095905133	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCC1	ZINC000095905134	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCC1	ZINC000095905135	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1	ZINC000095905136	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905324	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905325	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905326	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905327	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905328	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905329	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905330	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905331	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905332	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905333	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905334	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905335	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905336	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905337	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905338	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905339	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1	ZINC000095905359	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@@H]2CO)cc1	ZINC000095905360	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1	ZINC000095905361	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@@H]2CO)cc1	ZINC000095905363	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1	ZINC000095905364	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C(C)C)nn3)O[C@@H]2CO)cc1	ZINC000095905365	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1	ZINC000095905366	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C(C)C)nn3)O[C@@H]2CO)cc1	ZINC000095905367	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905431	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905432	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905433	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905434	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905435	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905436	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905437	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905438	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905439	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905440	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905441	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905442	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905443	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccccc1	ZINC000095905444	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905445	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccccc1	ZINC000095905446	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc(F)cc3)[C@H](CO)O2)nn1	ZINC000095905463	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc(F)cc3)[C@H](CO)O2)nn1	ZINC000095905464	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H](CO)O2)nn1	ZINC000095905465	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(F)cc3)[C@@H](CO)O2)nn1	ZINC000095905466	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc(F)cc3)[C@H](CO)O2)nn1	ZINC000095905467	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc(F)cc3)[C@@H](CO)O2)nn1	ZINC000095905468	HD	Annotated	Anodyne	
COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(F)cc3)[C@H](CO)O2)nn1	ZINC000095905469	HD	Annotated	Anodyne	
COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H](CO)O2)nn1	ZINC000095905470	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095905503	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095905504	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095905505	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095905506	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095905507	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095905508	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO	ZINC000095905509	HD	Annotated	Anodyne	
O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO	ZINC000095905510	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905555	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905556	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905557	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905558	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905559	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905560	HD	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905561	HD	Annotated	Anodyne	
O=C(N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2	ZINC000095905562	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905774	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905775	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905776	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905777	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905778	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905779	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)Nc1ccc(F)cc1	ZINC000095905780	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O2)cc1	ZINC000095906002	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1	ZINC000095906003	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)NC(C)C)[C@H](CO)O2)cc1	ZINC000095906004	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1	ZINC000095906005	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1	ZINC000095906006	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O2)cc1	ZINC000095906007	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)NC(C)C)[C@H](CO)O2)cc1	ZINC000095906008	HD	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1	ZINC000095906009	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccc(F)cc1	ZINC000095906018	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccc(F)cc1	ZINC000095906019	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccc(F)cc1	ZINC000095906020	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccc(F)cc1	ZINC000095906021	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccc(F)cc1	ZINC000095906022	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccc(F)cc1	ZINC000095906023	HD	Annotated	Anodyne	
O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1ccc(F)cc1	ZINC000095906024	HD	Annotated	Anodyne	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1ccc(F)cc1	ZINC000095906025	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1	ZINC000095906417	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)CC1	ZINC000095906418	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1	ZINC000095906419	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)CC1	ZINC000095906420	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1	ZINC000095906421	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)CC1	ZINC000095906422	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1	ZINC000095906423	HD	Annotated	Anodyne	
CN1CCN(C(=O)C[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)CC1	ZINC000095906424	HD	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095906425	HD	Annotated	Anodyne	
CN(C)CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095906426	HD	Annotated	Anodyne	
CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095906427	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1	ZINC000095906444	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1	ZINC000095906445	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1	ZINC000095906446	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1	ZINC000095906447	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1	ZINC000095906448	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1	ZINC000095906449	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1	ZINC000095906450	HD	Annotated	Anodyne	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1	ZINC000095906451	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095906504	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095906505	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095906506	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095906507	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095906508	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095906509	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1	ZINC000095906510	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1	ZINC000095906511	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO	ZINC000095906657	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO	ZINC000095906658	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO	ZINC000095906659	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO	ZINC000095906660	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO	ZINC000095906661	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO	ZINC000095906662	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO	ZINC000095906663	HD	Annotated	Anodyne	
O=C(CC1CC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO	ZINC000095906664	HD	Annotated	Anodyne	 
CCS(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095906762	HD	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095906763	HD	Annotated	Anodyne	
CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)cc2)O[C@H]1CO	ZINC000095906764	HD	Annotated	Anodyne	
CCS(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)O[C@@H]1CO	ZINC000095906765	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O3)nn2)cc1	ZINC000095906908	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)NC(C)C)[C@@H](CO)O3)nn2)cc1	ZINC000095906909	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)NC(C)C)[C@@H](CO)O3)nn2)cc1	ZINC000095906910	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)NC(C)C)[C@H](CO)O3)nn2)cc1	ZINC000095906911	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O3)nn2)cc1	ZINC000095906912	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O3)nn2)cc1	ZINC000095906913	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)NC(C)C)[C@H](CO)O3)nn2)cc1	ZINC000095906914	HD	Annotated	Anodyne	
COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O3)nn2)cc1	ZINC000095906915	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1	ZINC000095906923	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1	ZINC000095906924	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1	ZINC000095906925	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1	ZINC000095906926	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1	ZINC000095906927	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1	ZINC000095906928	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1	ZINC000095906929	HD	Annotated	Anodyne	
CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1	ZINC000095906930	HD	Annotated	Anodyne	 
O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906982	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906983	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906984	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906985	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906986	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906987	HD	Annotated	Anodyne	
O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906988	HD	Annotated	Anodyne	
O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1	ZINC000095906989	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1	ZINC000095907220	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1	ZINC000095907221	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1	ZINC000095907222	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1	ZINC000095907223	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1	ZINC000095907224	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1	ZINC000095907225	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1	ZINC000095907226	HD	Annotated	Anodyne	
CC(C)c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1	ZINC000095907227	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1	ZINC000095907334	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1	ZINC000095907335	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1	ZINC000095907336	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1	ZINC000095907337	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1	ZINC000095907338	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1	ZINC000095907339	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1	ZINC000095907340	HD	Annotated	Anodyne	
COc1cccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1	ZINC000095907341	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O2)nn1	ZINC000095907476	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)NC(C)C)[C@H](CO)O2)nn1	ZINC000095907477	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)NC(C)C)[C@@H](CO)O2)nn1	ZINC000095907478	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O2)nn1	ZINC000095907479	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)NC(C)C)[C@@H](CO)O2)nn1	ZINC000095907480	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)nn1	ZINC000095907481	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)NC(C)C)[C@H](CO)O2)nn1	ZINC000095907482	HD	Annotated	Anodyne	
COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)nn1	ZINC000095907483	HD	Annotated	Anodyne	
CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1	ZINC000095907774	HD	Annotated	Anodyne	
CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095907775	HD	Annotated	Anodyne	
CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1	ZINC000095907776	HD	Annotated	Anodyne	
CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095907777	HD	Annotated	Anodyne	
CCCc1cn(CC[C@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095907778	HD	Annotated	Anodyne	
CCCc1cn(CC[C@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1	ZINC000095907779	HD	Annotated	Anodyne	
CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1	ZINC000095907780	HD	Annotated	Anodyne	
CCCNC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO	ZINC000095908082	HD	Annotated	Anodyne	
CCCNC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO	ZINC000095908083	HD	Annotated	Anodyne	
CCCNC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO	ZINC000095908084	HD	Annotated	Anodyne	
CCCNC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO	ZINC000095908085	HD	Annotated	Anodyne	
CCCNC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO	ZINC000095908086	HD	Annotated	Anodyne	
CCCNC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO	ZINC000095908087	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095908247	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095908248	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095908249	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095908250	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095908251	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095908252	HD	Annotated	Anodyne	
C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095908253	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1	ZINC000095908254	HD	Annotated	Anodyne	
C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1	ZINC000095908255	HD	Annotated	Anodyne	
CON1C(=O)[C@]2(c3ccccc31)[C@@H]1C[C@H]3[C@@H](CO1)[C@H]1[C@@H]2[C@]3([C@@H](C)OC(C)=O)CN1C	ZINC000095908918	HD	Annotated	Anodyne	in-vitro biogenic
C/C=C1\CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1[C@]4(COC(C)=O)C(=O)OC	ZINC000095909252	HD	Annotated	Anodyne	in-vitro biogenic
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000095909332	HD	Annotated	Anodyne	in-vitro biogenic
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](OC(C)=O)OC[C@]234)[C@@H]1O	ZINC000095909717	HD	Annotated	Mild	in-vitro biogenic
CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@H]32)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@@]12O	ZINC000095909948	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)O[C@H]1CCC(C)(C)[C@@]2(O)[C@@H](O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@H]([C@H]43)[C@@]12C	ZINC000095909958	HD	Annotated	Anodyne	in-vitro biogenic
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC=C2C1=CC(=O)OC1	ZINC000095910377	HD	Annotated	Anodyne	 
C/C=C1\[C@@H]2[C@H]3[C@H](O)ON2[C@H]2C[C@@H]1[C@@H](C(=O)OC)[C@]31C2=Nc2cc(OC)c(OC)cc21	ZINC000095910739	HD	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)[C@]23[C@H]4[C@H](C[C@H]1[C@H]2O)OC(C)(C)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC[C@]142	ZINC000095911188	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095911189	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O	ZINC000095911196	HD	Annotated	Mild	in-vitro biogenic
CC(=O)O[C@@H]1[C@@]2(CO2)[C@H]2CC[C@H]3[C@]45CO[C@H](CC4=O)C(C)(C)[C@H]5[C@H](O)C(=O)[C@@]13C2	ZINC000095911375	HD	Annotated	Anodyne	in-vitro biogenic
C=C1[C@@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1OC(C)=O	ZINC000095911659	HD	Annotated	Mild	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)COC(C)=O	ZINC000095911948	HD	Annotated	Mild	in-vitro biogenic
COC(=O)[C@H]1[C@H](C)OC[C@H]2[C@@H]3N(C(C)=O)c4c(O)cccc4[C@@]34CCN(C)[C@@H]4C[C@H]21	ZINC000095912040	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)([C@H](O)Cc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	ZINC000095912061	HD	Annotated	Anodyne	in-vitro biogenic
COC(=O)[C@]12CC[C@@]3(C1)[C@@H](O)CCN1CC[C@@]4(c5cccc(OC)c5N[C@@]24O)[C@@H]13	ZINC000095912647	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@H]([C@@H]23)[C@]12CC[C@]1(CO[C@H](O)C1)O2	ZINC000095912771	HD	Annotated	Anodyne	in-vitro biogenic
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2C=O)[C@H]1OC(C)=O	ZINC000095913366	HD	Annotated	Mild	in-vitro biogenic
CO[C@H]1C[C@]2(CC[C@]3(O2)[C@]24CCC[C@H](C(=O)OC2)[C@@H]4[C@H](OC(C)=O)C[C@@]32CO2)CO1	ZINC000095913553	HD	Annotated	Anodyne	in-vitro biogenic
CC[C@@H]1CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000095914122	HD	Annotated	Anodyne	in-vitro biogenic
COc1ccc2c(c1OC)[C@]13CC(=O)[C@@H](OC)[C@]4(OC)O[C@H]2C[C@]14N(C)C(=O)C3	ZINC000095914151	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)O[C@H]1CCC(C)(C)[C@@H](C=O)[C@@]12COC(=O)[C@@]13C[C@@H](C[C@H](O)[C@H]12)[C@@H](C)C3=O	ZINC000095914755	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O	ZINC000095914928	HD	Annotated	Mild	in-vitro biogenic
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)OC[C@]234)[C@@H]1OC(C)=O	ZINC000095915124	HD	Annotated	Mild	in-vitro biogenic
C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2CC(=O)[C@@H](C)[C@@H]2CC1	ZINC000095918695	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](O)[C@]21CO1	ZINC000095919017	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)OC[C@@]12[C@@H](O)C[C@]3(C)O[C@@]4(c5ccoc5)C[C@]3(C)[C@]1(CCC(=O)[C@]21CO1)O4	ZINC000095919018	HD	Annotated	Anodyne	in-vitro biogenic
CC(=O)O[C@H]1CC[C@@H]2[C@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@]2([C@H](O)C[C@H]3C)[C@@]12CO2	ZINC000095919020	HD	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@]2(C)CO[C@H](O)[C@H]21)COC3=O	ZINC000095919105	HD	Annotated	Mild	in-vitro biogenic
C=C1[C@@H]2C[C@@H]3OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)[C@@]6(O)OC[C@@]45[C@H]3[C@@]6(C2)[C@@H]1O	ZINC000095919401	HD	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3[C@@H](OC(C)=O)C[C@@H]14	ZINC000095919432	HD	Annotated	Mild	in-vitro biogenic
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3O	ZINC000095919447	HD	Annotated	Anodyne	in-vitro biogenic
Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO)cc2)cc1	ZINC000095920730	HD	Annotated	Mild	
COC(=O)COC(=O)NC12CCC(CC1)[C@H]1C(=O)N(c3ccc(N)cc3)C(=O)[C@H]12	ZINC000095921302	HD	Annotated	Clean	
CN(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(F)cc1	ZINC000095921414	HD	Annotated	Anodyne	
O=S1(=O)C[C@@H](N2CCCCC2)CN1Cc1cn(Cc2ccc(Cl)cc2)nn1	ZINC000096020563	HD	Annotated	Anodyne	 
O=S1(=O)C[C@H](N2CCCCC2)CN1Cc1cn(Cc2ccc(Cl)cc2)nn1	ZINC000096020564	HD	Annotated	Anodyne	 
O=S1(=O)C[C@@H](N2CCCCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1	ZINC000096020789	HD	Annotated	Anodyne	 
O=S1(=O)C[C@H](N2CCCCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1	ZINC000096020790	HD	Annotated	Anodyne	 
Cc1cc(C)cc(Cn2cc(CN3C[C@H](N4CCCCC4)CS3(=O)=O)nn2)c1	ZINC000096020795	HD	Annotated	Anodyne	 
Cc1cc(C)cc(Cn2cc(CN3C[C@@H](N4CCCCC4)CS3(=O)=O)nn2)c1	ZINC000096020796	HD	Annotated	Anodyne	 
COc1ccc(Cn2cc(CN3C[C@H](N4CCCCC4)CS3(=O)=O)nn2)cc1	ZINC000096020797	HD	Annotated	Anodyne	 
COc1ccc(Cn2cc(CN3C[C@@H](N4CCCCC4)CS3(=O)=O)nn2)cc1	ZINC000096020798	HD	Annotated	Anodyne	 
Cc1cc(C)cc(Cn2cc(CN3C[C@H](N4CCSCC4)CS3(=O)=O)nn2)c1	ZINC000096020843	HD	Annotated	Anodyne	 
Cc1cc(C)cc(Cn2cc(CN3C[C@@H](N4CCSCC4)CS3(=O)=O)nn2)c1	ZINC000096020844	HD	Annotated	Anodyne	 
Cc1ccc(Cn2cc(CN3C[C@H](N4CCSCC4)CS3(=O)=O)nn2)cc1	ZINC000096020847	HD	Annotated	Anodyne	 
Cc1ccc(Cn2cc(CN3C[C@@H](N4CCSCC4)CS3(=O)=O)nn2)cc1	ZINC000096020848	HD	Annotated	Anodyne	 
O=S1(=O)C[C@@H](N2CCSCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1	ZINC000096020849	HD	Annotated	Anodyne	 
O=S1(=O)C[C@H](N2CCSCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1	ZINC000096020850	HD	Annotated	Anodyne	 
CCN(C)[C@@H]1CN(Cc2cn(Cc3cccc(C(F)(F)F)c3)nn2)S(=O)(=O)C1	ZINC000096020988	HD	Annotated	Anodyne	 
CCN(C)[C@H]1CN(Cc2cn(Cc3cccc(C(F)(F)F)c3)nn2)S(=O)(=O)C1	ZINC000096020989	HD	Annotated	Anodyne	 
CN(C)[C@@H]1CN(Cc2cn(Cc3cccc(C(F)(F)F)c3)nn2)S(=O)(=O)C1	ZINC000096021010	HD	Annotated	Anodyne	 
CN(C)[C@H]1CN(Cc2cn(Cc3cccc(C(F)(F)F)c3)nn2)S(=O)(=O)C1	ZINC000096021011	HD	Annotated	Anodyne	 
CN(C)[C@@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1	ZINC000096021012	HD	Annotated	Anodyne	 
CN(C)[C@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1	ZINC000096021013	HD	Annotated	Anodyne	 
Cc1ccc(CN2C[C@H](N3CCN(C4CCN(C)CC4)CC3)CS2(=O)=O)cc1	ZINC000096021038	HD	Annotated	Anodyne	 
Cc1ccc(CN2C[C@@H](N3CCN(C4CCN(C)CC4)CC3)CS2(=O)=O)cc1	ZINC000096021039	HD	Annotated	Anodyne	 
CN1CCC(N2CCN([C@@H]3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)CC1	ZINC000096021094	HD	Annotated	Anodyne	 
CN1CCC(N2CCN([C@H]3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)CC1	ZINC000096021095	HD	Annotated	Anodyne	 
O=C(Nc1c(F)c(F)c(F)c(F)c1F)OC[C@@H]1CSCCS(=O)(=O)N1	ZINC000096021273	HD	Annotated	Anodyne	 
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C(=O)[C@H](O)[C@@H](C)[C@]23CC[C@]2(CO[C@H](O)C2)O3)C1(C)C	ZINC000096085916	HD	Annotated	Anodyne	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C(=O)[C@H](O)[C@@H](C)[C@]23CC[C@]2(CO[C@@H](O)C2)O3)C1(C)C	ZINC000096085917	HD	Annotated	Anodyne	
O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)[C@H]1C2	ZINC000096095703	HD	Annotated	Anodyne	 
COc1ccc(Cc2nc3c(N4CCN(S(C)(=O)=O)CC4)cccn3n2)cc1	ZINC000096169559	HD	Annotated	Anodyne	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3C)CC(=O)NC1=O)C2	ZINC000096173790	HD	Annotated	Mild	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)CC(=O)NC1=O)C2	ZINC000096173791	HD	Annotated	Mild	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F	ZINC000096173852	HD	Annotated	Anodyne	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F	ZINC000096173856	HD	Annotated	Anodyne	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccccc3F)C2)nc(C)c1F	ZINC000096173857	HD	Annotated	Anodyne	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccccc3F)C2)nc(C)c1Cl	ZINC000096173858	HD	Annotated	Anodyne	
CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccccc3)C2)nc(OC)c1F	ZINC000096173863	HD	Annotated	Anodyne	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3)C2)nc(OC)c1F	ZINC000096173866	HD	Annotated	Anodyne	
CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3)C2)nc(OC)c1F	ZINC000096173869	HD	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F	ZINC000096177967	HD	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@H]1c1cc(F)ccc1F	ZINC000096177968	HD	Annotated	Anodyne	
CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1	ZINC000096282693	HD	Annotated	Mild	
COc1ccc(-c2csc(-c3nc4c(=O)n(C)c(=O)nc-4n(C)n3)c2)cc1OC	ZINC000096282728	HD	Annotated	Anodyne	
C/C=C1\C(=O)N(CC(=O)O)C(=O)N(Cc2ccc(NC(=O)CN)cc2)[C@H]1C(C)C	ZINC000096283437	HD	Annotated	Anodyne	
C/C=C1\C(=O)N(CC(=O)O)C(=O)N(Cc2ccc(NC(=O)CN)cc2)[C@@H]1C(C)C	ZINC000096283438	HD	Annotated	Anodyne	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O	ZINC000096284186	HD	Annotated	Mild	
N#Cc1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1	ZINC000096286278	HD	Annotated	Mild	
CN(C)CCC(=O)NC1=C[C@H]2C(=O)c3cc(NC(=O)CCN(C)C)ccc3N=C2C=C1	ZINC000096315952	HD	Annotated	Anodyne	
CN(C)CCC(=O)NC1=C[C@@H]2C(=O)c3cc(NC(=O)CCN(C)C)ccc3N=C2C=C1	ZINC000096315953	HD	Annotated	Anodyne	
O=C1CN(Cc2cn(C3CCN(C(=O)Nc4ccc(F)cc4)CC3)nn2)CCN1	ZINC000096449026	HD	Annotated	Anodyne	 
CC(C)[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)C(C)C	ZINC000096888307	HD	Annotated	Mild	
O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000096900176	HD	Annotated	Reactive	 
CC(=O)Oc1cc2c(cc1OC(C)=O)[C@@H]1[C@H](O)[C@@H](OC(C)=O)C=C3CCN(C2)[C@H]31	ZINC000096901081	HD	Annotated	Anodyne	
CCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1O	ZINC000096902247	HD	Annotated	Mild	
COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@]1(O)C[C@@]4(O)N(C[C@@H](CC3)[C@@]24C)C[C@H]1C	ZINC000096903059	HD	Annotated	Anodyne	
COc1c([C@]2(O)COc3cc(O)cc(O)c3C2=O)ccc2c1C=C[C@@](C)(CO)O2	ZINC000096903100	HD	Annotated	Anodyne	
COC[C@H]1[C@@H]2C(=O)C[C@@H]3[C@@]([C@H](O)C[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]43C)([C@@H]2O)[C@@H]1O	ZINC000096903137	HD	Annotated	Anodyne	
CC(C)[C@]1(O)[C@H](Cl)[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@@]23[C@]12CO2	ZINC000096903606	HD	Annotated	Reactive	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@@H](C(=O)c3csc(CN(C)C)n3)[C@@H]21	ZINC000096904372	HD	Annotated	Anodyne	
Cn1ncc2c1[C@H]1Cc3n[nH]cc3[C@@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)nc1	ZINC000096906472	HD	Annotated	Anodyne	
CCCC(=O)Oc1ccc(CCNc2nc(N)c3nc(-n4nccn4)n(C)c3n2)cc1	ZINC000096907702	HD	Annotated	Anodyne	
CCOC(=O)c1cn(C[C@H](O)Cn2cncn2)c2cc(C(F)(F)F)ccc2c1=O	ZINC000096908847	HD	Annotated	Anodyne	
CCOC(=O)c1cn(C[C@@H](O)Cn2cncn2)c2cc(C(F)(F)F)ccc2c1=O	ZINC000096908848	HD	Annotated	Anodyne	
CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)Nc1ccc(Cl)cc12	ZINC000096908920	HD	Annotated	Anodyne	
CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12	ZINC000096908921	HD	Annotated	Anodyne	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)Nc1ccc(Br)cc12	ZINC000096908926	HD	Annotated	Reactive	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)Nc1ccc(Br)cc12	ZINC000096908927	HD	Annotated	Reactive	
CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)Nc3ncccn3)cc1)c2=O	ZINC000096909500	HD	Annotated	Anodyne	
COCCn1c(=O)nc(-c2cnc(N3CCN(C)CC3)nc2)c2oc3ccccc3c21	ZINC000096909981	HD	Annotated	Anodyne	
COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1	ZINC000096910068	HD	Annotated	Anodyne	
O=C(O)CCN1Cc2ccc(NC(=O)c3cccc(N4CCNCC4)c3)cc2C1=O	ZINC000096911151	HD	Annotated	Anodyne	
O=C1c2[nH]nc(NS(=O)(=O)c3cccc(Cl)c3)c2CCN1CC1CCNCC1	ZINC000096916174	HD	Annotated	Anodyne	
Cc1ccc(F)c(S(=O)(=O)Nc2n[nH]c3c2CCN(CC2CCNCC2)C3=O)c1	ZINC000096916175	HD	Annotated	Anodyne	
C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@H]1O[C@@]4([C@H](OCc5ccccc5)C(=O)O[C@@]34C)[C@H]2C1=O	ZINC000096921441	HD	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@H](O)O[C@@]13[C@H](OCc1ccccc1)C(=O)O[C@@]23C	ZINC000096921641	HD	Annotated	Mild	
O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000096921915	HD	Annotated	Mild	
COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)o2)cc1	ZINC000096923037	HD	Annotated	Anodyne	
CC(C)[C@H]1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O	ZINC000096923254	HD	Annotated	Anodyne	
CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O	ZINC000096923255	HD	Annotated	Anodyne	
C[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]2O1	ZINC000096923819	HD	Annotated	Anodyne	
C[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1	ZINC000096923820	HD	Annotated	Anodyne	
C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N2C1	ZINC000096927628	HD	Annotated	Anodyne	
CC[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12	ZINC000096927635	HD	Annotated	Anodyne	
CC[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21	ZINC000096927636	HD	Annotated	Anodyne	
COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F	ZINC000096928034	HD	Annotated	Anodyne	
COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F	ZINC000096928048	HD	Annotated	Anodyne	
COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F	ZINC000096928049	HD	Annotated	Anodyne	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	ZINC000096928466	HD	Annotated	Mild	
CC(C)NC(=O)c1nn(-c2ccc(OC[C@H](O)CF)cc2)c(=O)c2c(N)scc12	ZINC000096929712	HD	Annotated	Anodyne	
CC(C)NC(=O)c1nn(-c2ccc(OC[C@@H](O)CF)cc2)c(=O)c2c(N)scc12	ZINC000096929713	HD	Annotated	Anodyne	
O=C1NC(=S)N=C(O)/C1=C/NNC(=S)Nc1ccc(Br)cc1	ZINC000096930163	HD	Annotated	Clean	
COc1cc2cc([C@@H]3SC(NC(C)=O)=NN3C(C)=O)c3nnnn3c2cc1OC	ZINC000096931771	HD	Annotated	Anodyne	
COc1cc2cc([C@H]3SC(NC(C)=O)=NN3C(C)=O)c3nnnn3c2cc1OC	ZINC000096931772	HD	Annotated	Anodyne	
NCCNCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4	ZINC000096932823	HD	Annotated	Bother	
COCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2	ZINC000096934198	HD	Annotated	Anodyne	
Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21	ZINC000096934412	HD	Annotated	Anodyne	
COC(=O)c1nnn([C@@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)c1C(=O)OC	ZINC000096934566	HD	Annotated	Mild	
COC(=O)c1nnn([C@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)c1C(=O)OC	ZINC000096934567	HD	Annotated	Mild	
CCOC(=O)c1cn([C@@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	ZINC000096934590	HD	Annotated	Mild	
CCOC(=O)c1cn([C@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	ZINC000096934591	HD	Annotated	Mild	
COC(=O)c1cn([C@@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	ZINC000096934592	HD	Annotated	Mild	
COC(=O)c1cn([C@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	ZINC000096934593	HD	Annotated	Mild	
CC(=S)NC[C@H]1CN(c2ccc(N3CCON(C(N)=O)CC3)c(F)c2)C(=O)O1	ZINC000096937692	HD	Annotated	Anodyne	
O=CN1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1	ZINC000096937703	HD	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(C)=O)CC3)c(F)c2)C(=O)O1	ZINC000096937704	HD	Annotated	Anodyne	
CCOC(=O)c1c[nH]nc1S(=O)(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F	ZINC000096938693	HD	Annotated	Anodyne	
Cc1nn(C)c(Cl)c1S(=O)(=O)N1N=C2CCOC[C@@H]2[C@@]1(O)C(F)(F)F	ZINC000096938694	HD	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c(OCCOCCO)ccc(OCCOCCO)c21	ZINC000096938913	HD	Annotated	Clean	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](O)CCN32)cc1	ZINC000096940476	HD	Annotated	Anodyne	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	ZINC000096940501	HD	Annotated	Mild	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1	ZINC000096940503	HD	Annotated	Mild	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN23)cc1	ZINC000096940506	HD	Annotated	Mild	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](O)CCN32)cc1	ZINC000096941599	HD	Annotated	Anodyne	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](O)CN23)cc1	ZINC000096941604	HD	Annotated	Anodyne	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN23)cc1	ZINC000096941607	HD	Annotated	Anodyne	
O=[N+]([O-])c1ccc(/C=N/NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1	ZINC000098081966	HD	Annotated	Mild	
COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Cn1nnn(-c2ccc(OC)cc2)c1=O	ZINC000098082369	HD	Annotated	Bother	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@]12C(=O)Nc1ccc(Br)cc12	ZINC000098083899	HD	Annotated	Reactive	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@@]12C(=O)Nc1ccc(Br)cc12	ZINC000098083900	HD	Annotated	Reactive	
COc1ccc(/C=N/NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1O	ZINC000098084120	HD	Annotated	Mild	
N=C1NN=C(N)/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	ZINC000098085336	HD	Annotated	Anodyne	
O=C(O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2	ZINC000098208315	HD	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc21	ZINC000098209568	HD	Annotated	Anodyne