CCc1[nH]c(=O)n(C(C)=O)c1C(=O)c1ccc(-n2ccnc2C)cc1	ZINC000000002485	EE	Annotated	Anodyne	
COc1ccc2[nH]c([S@](=O)Cc3cc(N(C)C)c(F)cn3)nc2c1	ZINC000000002897	EE	Annotated	Anodyne	
CCCn1c(=O)c2ccccc2n2c(CN3CCCCC3)nnc12	ZINC000000004007	EE	Annotated	Anodyne	in-man
CN(O)C(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2	ZINC000000006784	EE	Annotated	Anodyne	
N#CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cscc21	ZINC000000006840	EE	Annotated	Mild	
Cc1sc(C(=O)Nc2nnn[nH]2)c(OC(C)C)c1Br	ZINC000000009645	EE	Annotated	Anodyne	 
CN1[C@H]2CC[C@@H]1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2	ZINC000000010168	EE	Annotated	Bother	
Nc1nc(=O)c2cnn3c2n1CC=C3c1cccc(C(F)(F)F)c1	ZINC000000010790	EE	Annotated	Anodyne	
O[C@@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1	ZINC000000013130	EE	Annotated	Anodyne	
Nc1nc(Cl)c(N)c(NCC2(CO)CC(Cc3ccccc3)C2)n1	ZINC000000021269	EE	Annotated	Anodyne	
CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)OC2	ZINC000000021397	EE	Annotated	Clean	
CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(C(C)=O)n2c1	ZINC000000024225	EE	Annotated	Anodyne	
Cc1cc(I)c2c(=O)cc(C(=O)O)[nH]c2c1	ZINC000000025329	EE	Annotated	Anodyne	
Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)C(=O)C(=O)N2c2ccccc2)cc1	ZINC000000071335	EE	Annotated	Anodyne	
Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C(=O)C(=O)N2c2ccccc2)cc1	ZINC000000071340	EE	Annotated	Anodyne	
CCc1cc(C(=O)OC)c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1	ZINC000000081683	EE	Annotated	Anodyne	 
O=C(O)c1ccccc1NCN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	ZINC000000099033	EE	Annotated	Anodyne	 
CCOC(=O)c1nc(NCC(=O)OC)c2c3c(sc2n1)CCCC3	ZINC000000109704	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)NC1CCCCC1	ZINC000000117661	EE	Annotated	Anodyne	 
C[C@@H]1C(=O)O[C@]2(c3ccc(Br)cc3)[C@@H](C)C(=O)O[C@H]12	ZINC000000196525	EE	Annotated	Anodyne	 
N#CC1=C(SCC(N)=O)NC(=O)C[C@@H]1c1cccc2ccccc12	ZINC000000198444	EE	Annotated	Reactive	 
N#CC1=C(SCC(N)=O)NC(=O)C[C@H]1c1cccc2ccccc12	ZINC000000198448	EE	Annotated	Reactive	 
Nc1nc(CS(=O)(=O)c2ccc(Br)cc2)cs1	ZINC000000198603	EE	Annotated	Anodyne	 
C[C@@H](C(=O)N1CCCc2c1c(=O)oc1ccc(O)cc21)N1CCCC1	ZINC000000200471	EE	Annotated	Anodyne	 
C[C@H](C(=O)N1CCCc2c1c(=O)oc1ccc(O)cc21)N1CCCC1	ZINC000000200473	EE	Annotated	Anodyne	 
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCCC1=CCCCC1	ZINC000000200597	EE	Annotated	Anodyne	
CCOc1sc2nc(C)n(CC(=O)N(CC)CC)c(=O)c2c1C	ZINC000000211820	EE	Annotated	Anodyne	 
C[C@H]1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccccc1	ZINC000000211945	EE	Annotated	Anodyne	
C[C@@H]1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccccc1	ZINC000000211946	EE	Annotated	Anodyne	
C[C@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCc2ccccc2C1	ZINC000000212029	EE	Annotated	Anodyne	 
C[C@@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCc2ccccc2C1	ZINC000000212031	EE	Annotated	Anodyne	 
COc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@](=O)C3)cc1	ZINC000000212280	EE	Annotated	Anodyne	 
O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1cc(F)ccc1F	ZINC000000212367	EE	Annotated	Anodyne	 
O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(F)c(F)c1	ZINC000000212390	EE	Annotated	Anodyne	 
O=C1c2ccncc2C(=O)N1CC/C(O)=N/Cc1ccc(F)cc1	ZINC000000212601	EE	Annotated	Mild	 
Cc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cc1F	ZINC000000212606	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)c2ccncc2C1=O)NCc1ccc(Cl)cc1	ZINC000000212613	EE	Annotated	Anodyne	 
O=C(NC1(C(=O)NC2CCCCC2)CCCCC1)c1ccc(=O)[nH]c1	ZINC000000212653	EE	Annotated	Anodyne	 
O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1ccc(F)cc1	ZINC000000212828	EE	Annotated	Anodyne	
O=S(=O)(NCCc1ccccc1Cl)c1cccc2nonc12	ZINC000000212869	EE	Annotated	Anodyne	 
Cc1cccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3C(C)C)C[C@@H]2C)c1	ZINC000000218304	EE	Annotated	Anodyne	 
Cc1ccc(C2=NN(CC(=O)NCc3ccccn3)C(=O)CC2)cc1	ZINC000000220035	EE	Annotated	Anodyne	 
CC1=CN2C(=NC(=O)C[C@]2(C)C(=O)NCc2ccc(F)cc2)C=C1	ZINC000000220728	EE	Annotated	Anodyne	 
CC1=CN2C(=NC(=O)C[C@@]2(C)C(=O)NCc2ccc(F)cc2)C=C1	ZINC000000220730	EE	Annotated	Anodyne	 
CN(Cc1ccco1)C(=O)CN1N=C(c2ccccc2)CCC1=O	ZINC000000220917	EE	Annotated	Anodyne	 
Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc[nH]c(=O)c12	ZINC000000223644	EE	Annotated	Anodyne	 
CCOC(=O)c1cn([C@@H](C)CO)c2c(F)c(F)c(F)cc2c1=O	ZINC000000225148	EE	Annotated	Anodyne	 
CC(C)N(CCO)c1ccc2[nH]c(=O)c(Cc3ccccc3)nc2n1	ZINC000000233267	EE	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1	ZINC000000234228	EE	Annotated	Anodyne	 
O=C([C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1)N1CCOCC1	ZINC000000234339	EE	Annotated	Anodyne	
O=C([C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1)N1CCOCC1	ZINC000000234349	EE	Annotated	Anodyne	
CN(Cc1ccncc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000000250394	EE	Annotated	Anodyne	 
O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1Cc1ccc(F)cc1	ZINC000000252368	EE	Annotated	Anodyne	 
Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(N)=O)cc1	ZINC000000252963	EE	Annotated	Anodyne	 
CCN1C(=O)N(CC)[C@@](O)(c2ccccc2)[C@]1(O)c1ccccc1	ZINC000000289189	EE	Annotated	Anodyne	 
CCN1C(=O)N(CC)[C@](O)(c2ccccc2)[C@@]1(O)c1ccccc1	ZINC000000289191	EE	Annotated	Anodyne	 
CCOC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C(=O)C[C@@H]1C[C@H](C)SCC	ZINC000000294543	EE	Annotated	Anodyne	 
CCn1ncc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1C	ZINC000000355970	EE	Annotated	Mild	 
Nc1nnnn1/N=C/c1cccc(OCc2ccccc2Cl)c1	ZINC000000361160	EE	Annotated	Mild	 
COc1ccc(-n2c(=O)[nH]c3sc(C)c(C)c3c2=O)c(OC)c1	ZINC000000423035	EE	Annotated	Anodyne	
Cc1c(C(=O)O)sc2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c12	ZINC000000423040	EE	Annotated	Anodyne	 
C[C@H](O)Cc1nsc(NC(=O)c2ccc(Br)o2)n1	ZINC000000423084	EE	Annotated	Anodyne	 
C[C@@H](O)Cc1nsc(NC(=O)c2ccc(Br)o2)n1	ZINC000000423085	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)N([C@@H](C)C(=O)NCCc1ccccc1)C(=O)CO2	ZINC000000423171	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)N([C@H](C)C(=O)NCCc1ccccc1)C(=O)CO2	ZINC000000423172	EE	Annotated	Anodyne	 
CC1(C)CC(=O)c2cc(OCC(=O)NC[C@H]3CCCO3)ccc2O1	ZINC000000423313	EE	Annotated	Anodyne	 
CC1(C)CC(=O)c2cc(OCC(=O)NC[C@@H]3CCCO3)ccc2O1	ZINC000000423314	EE	Annotated	Anodyne	 
O=C1CCCN2N=C(SCC(=O)N3CCCCCC3)SC2=N1	ZINC000000425837	EE	Annotated	Anodyne	 
O=C1CCCN2N=C(SCC(=O)NC3CCCCC3)SC2=N1	ZINC000000425838	EE	Annotated	Anodyne	 
O=C1CCCN2N=C(SCC(=O)Nc3ccccc3)SC2=N1	ZINC000000425839	EE	Annotated	Anodyne	 
CC[C@@H](C)NC(=O)[C@@]1(C)CCC(=O)N1Cc1ccc2c(c1)OCO2	ZINC000000427060	EE	Annotated	Anodyne	
CC[C@H](C)NC(=O)[C@@]1(C)CCC(=O)N1Cc1ccc2c(c1)OCO2	ZINC000000427061	EE	Annotated	Anodyne	
CC[C@@H](C)NC(=O)[C@]1(C)CCC(=O)N1Cc1ccc2c(c1)OCO2	ZINC000000427062	EE	Annotated	Anodyne	
CC[C@H](C)NC(=O)[C@]1(C)CCC(=O)N1Cc1ccc2c(c1)OCO2	ZINC000000427063	EE	Annotated	Anodyne	
O=c1c2ccccc2n(Cc2cccnc2)c(=O)n1Cc1ccco1	ZINC000000427315	EE	Annotated	Anodyne	 
Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O	ZINC000000428381	EE	Annotated	Anodyne	 
O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccs1	ZINC000000428434	EE	Annotated	Anodyne	 
Cc1nc2c(O)c(Br)ccn2c(=O)c1Br	ZINC000000435469	EE	Annotated	Anodyne	 
Brc1cnc(N2CCOCC2)nc1N1CCCCC1	ZINC000000462936	EE	Annotated	Anodyne	 
CCOC(=O)CSc1ncnc2c(C(=O)OCC)c3n(c12)CCC3	ZINC000000478609	EE	Annotated	Anodyne	 
Cc1ccc(F)cc1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCC(C)C	ZINC000001014209	EE	Annotated	Anodyne	
Cc1ccc(F)cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCC(C)C	ZINC000001014210	EE	Annotated	Anodyne	
Cc1ccc(F)cc1NC(=O)[C@H]1C[C@H](O)CN1C(=O)OCC(C)C	ZINC000001014211	EE	Annotated	Anodyne	
Cc1ccc(F)cc1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C	ZINC000001014212	EE	Annotated	Anodyne	
O=C(NCc1ccccc1)NC1(C(=O)N2CCOCC2)CCCCC1	ZINC000001344798	EE	Annotated	Anodyne	 
CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1	ZINC000001344809	EE	Annotated	Anodyne	 
Fc1cccc(Cl)c1Cn1nnc2c(-n3ccnc3)ncnc21	ZINC000001347392	EE	Annotated	Anodyne	 
CCCc1nnc(SCC(=O)N2CCCC2)n1C[C@H]1CCCO1	ZINC000001355861	EE	Annotated	Anodyne	
CCCc1nnc(SCC(=O)N2CCCC2)n1C[C@@H]1CCCO1	ZINC000001355862	EE	Annotated	Anodyne	
CCC(CC)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1	ZINC000001371484	EE	Annotated	Anodyne	 
O=C1Oc2ccccc2C(=O)/C1=C\N1CCN(c2ccccc2)CC1	ZINC000001463167	EE	Annotated	Mild	 
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C2CCC2)nc1	ZINC000001491298	EE	Annotated	Anodyne	
CC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1	ZINC000001491300	EE	Annotated	Anodyne	
Cn1c(=O)[nH]c(N2CCc3ccccc3C2)c(Cc2ccccc2)c1=O	ZINC000001495121	EE	Annotated	Anodyne	
Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12	ZINC000010166699	EE	Annotated	Anodyne	 
Cc1csc2nc(=O)c(C(=O)NCCCc3ccccc3)c(O)n12	ZINC000010166729	EE	Annotated	Anodyne	 
C=C(CCO)C(=O)[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(\C=O)CC/C=C/1C	ZINC000100003269	EE	Annotated	Reactive	in-vitro biogenic
CN(C)c1ccc([CH+]Nc2ccc(C(=O)NCC(=O)O)cc2)cc1	ZINC000100005359	EE	Annotated	Mild	
O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCc1ccncc1	ZINC000100009127	EE	Annotated	Anodyne	 
O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCc1ccncc1	ZINC000100009130	EE	Annotated	Anodyne	 
CC1(C)OC(=O)C(/C=N/c2ccnc(-c3ccncc3)n2)=C(O)O1	ZINC000100053313	EE	Annotated	Mild	
C[C@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@@H]12	ZINC000100075915	EE	Annotated	Mild	
C[C@@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@@H]12	ZINC000100075917	EE	Annotated	Mild	
O=C(O)c1ccccc1NCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000100082661	EE	Annotated	Anodyne	 
O=C(O)c1ccccc1NCN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	ZINC000100082666	EE	Annotated	Anodyne	 
CC(C)NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(Br)cc1	ZINC000100083440	EE	Annotated	Anodyne	
CC(C)NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(Br)cc1	ZINC000100083467	EE	Annotated	Anodyne	
CS(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(F)cc2)cc1	ZINC000100086872	EE	Annotated	Anodyne	
Cc1ncc(CO)c2cc(C(N)=O)/c(=N/c3ccccc3F)oc12	ZINC000100087084	EE	Annotated	Anodyne	 
CC1=C(C(N)=O)[C@H](c2ccccc2)n2nc(-c3ccc(O)cc3)nc2N1	ZINC000100087169	EE	Annotated	Anodyne	 
CC1=C(C(N)=O)[C@@H](c2ccccc2)n2nc(-c3ccc(O)cc3)nc2N1	ZINC000100087173	EE	Annotated	Anodyne	 
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@H]2O	ZINC000100089877	EE	Annotated	Mild	in-vitro
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@@]3(CO)O[C@H]3C[C@H]12	ZINC000100089883	EE	Annotated	Mild	in-vitro
CS(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccccc2)cc1	ZINC000100096518	EE	Annotated	Anodyne	
O=C(C1CCC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cncnc2)cc1	ZINC000100101621	EE	Annotated	Anodyne	
c1ncc(-c2ccc([C@H]3[C@H]4CN(Cc5cocn5)C[C@@H]3N4)cc2)cn1	ZINC000100106261	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]2N3)cc1	ZINC000100107091	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]2N3)cc1	ZINC000100107093	EE	Annotated	Anodyne	
Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)CN(C)C)C[C@@H]3N4)cc2)c1	ZINC000100108108	EE	Annotated	Anodyne	
CS(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccccc2)cc1	ZINC000100108456	EE	Annotated	Anodyne	
CS(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccccc2)cc1	ZINC000100109244	EE	Annotated	Anodyne	
O=[N+]([O-])O[C@@H]1C[C@@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F	ZINC000100122217	EE	Annotated	Reactive	 
O=[N+]([O-])O[C@@H]1C[C@@H]2[C@@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F	ZINC000100122219	EE	Annotated	Reactive	 
CC(C)[C@H]1[C@H](O)C(=O)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C	ZINC000100156682	EE	Annotated	Mild	 
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000100191680	EE	Annotated	Mild	in-vitro
C[C@@]12CCC[C@]3(OC1=O)[C@@H]2[C@H](C(=O)O)[C@@]12C[C@@H](CC[C@H]13)[C@@]1(CO1)C2	ZINC000100191784	EE	Annotated	Anodyne	in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000100191913	EE	Annotated	Mild	in-vitro
COc1cc2c(cc1O)CC1=[N+](C2)Cc2c(ccc(O)c2OC)C1	ZINC000100192472	EE	Annotated	Anodyne	in-vitro
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@]12CC[C@]3(O)CO	ZINC000100193192	EE	Annotated	Anodyne	in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000100197243	EE	Annotated	Mild	in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000100199181	EE	Annotated	Mild	in-vitro
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000100200832	EE	Annotated	Mild	in-vitro
C/C=C(\C)C(=O)O[C@@H]1CCN2C[C@@H]3C[C@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1	ZINC000100202257	EE	Annotated	Anodyne	in-vitro
C/C=C(\C)C(=O)O[C@H]1CCN2C[C@@H]3C[C@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1	ZINC000100202259	EE	Annotated	Anodyne	in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000100205870	EE	Annotated	Mild	in-vitro
COc1ccc(CN2[C@H]3C=C(C)[C@@H]([C@H]4C(=O)N(C)C(=O)[C@H]34)[C@H]2C)cc1	ZINC000100264349	EE	Annotated	Anodyne	
COc1ccc(CN2[C@H]3C=C(C)[C@H]([C@@H]2C)[C@H]2C(=O)N(C)C(=O)[C@H]32)cc1	ZINC000100264353	EE	Annotated	Anodyne	
O=C1[C@]2(CO)C=C(Br)[C@H](C[C@@H]2c2ccccc2)[C@@]12CO2	ZINC000100264555	EE	Annotated	Anodyne	
O=C1[C@@H]2C=C(Br)[C@H](C[C@@H]2OCCCCCCO)[C@@]12CO2	ZINC000100264570	EE	Annotated	Anodyne	
COC1=C[C@@]23CCN(C)[C@H](Cc4cc(OC)c(OC)cc42)C3=CC1=O	ZINC000100266422	EE	Annotated	Mild	 
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2CC[C@H](C)[C@@]13C	ZINC000100266471	EE	Annotated	Mild	 
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@]23O[C@H]2CC[C@H](C)[C@@]13C	ZINC000100266476	EE	Annotated	Mild	
C[C@H]1CC(=O)C2=C(CC[C@@]34O[C@]23C(=O)c2cccc(O)c2[C@@H]4O)C1	ZINC000100266981	EE	Annotated	Mild	 
C[C@@H]1CC(=O)C2=C(CC[C@@]34O[C@]23C(=O)c2cccc(O)c2[C@@H]4O)C1	ZINC000100266985	EE	Annotated	Mild	 
COc1ccccc1/C=N\[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000100290869	EE	Annotated	Mild	 
COc1ccc(/C=N\[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000100354093	EE	Annotated	Mild	 
O=C(CCCCC1CCCCC1)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	ZINC000100366227	EE	Annotated	Anodyne	
O=C(CCCCC1CCCCC1)OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O	ZINC000100366230	EE	Annotated	Anodyne	
O=C(CCCCC1CCCCC1)OC[C@H](O)[C@@H]1OC(=O)C(O)=C1O	ZINC000100366232	EE	Annotated	Anodyne	
O=C(CCCCC1CCCCC1)OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1O	ZINC000100366235	EE	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	ZINC000100382705	EE	Annotated	Anodyne	
CC(=O)[C@H]1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	ZINC000100382712	EE	Annotated	Anodyne	
CC(=O)[C@@H]1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	ZINC000100382715	EE	Annotated	Anodyne	
CC(=O)[C@H]1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	ZINC000100382720	EE	Annotated	Anodyne	
CCn1c(C)nc2cc(C(=O)NN/C=C3\C=CC=C(O)C3=O)ccc21	ZINC000100437426	EE	Annotated	Reactive	 
CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1	ZINC000100446975	EE	Annotated	Anodyne	 
COC1=CC(=O)/C(=C2\NNC=C2c2cnn(-c3ccccc3)c2)C=C1	ZINC000100470213	EE	Annotated	Mild	 
COc1ccc(C2=CC(=C3C=CC(=O)C=C3)NC(N)=C2C#N)cc1OC	ZINC000100477400	EE	Annotated	Reactive	 
O=S1(=O)[C@H]2C[C@@H]3C=C[C@]2(CN1Cc1ccc(C(F)(F)F)cc1)O3	ZINC000100478029	EE	Annotated	Anodyne	 
CCOc1ccc2c(c1)=C(c1cccs1)NN=C(c1cccnc1)N=2	ZINC000100485680	EE	Annotated	Anodyne	 
C[C@@H]1C[C@H](NC(=O)c2c(O)n3ccsc3nc2=O)CC(C)(C)C1	ZINC000100494546	EE	Annotated	Anodyne	 
C[C@H]1C[C@H](NC(=O)c2c(O)n3ccsc3nc2=O)CC(C)(C)C1	ZINC000100494547	EE	Annotated	Anodyne	 
C[C@@H]1C[C@@H](NC(=O)c2c(O)n3ccsc3nc2=O)CC(C)(C)C1	ZINC000100494552	EE	Annotated	Anodyne	 
C[C@H]1C[C@@H](NC(=O)c2c(O)n3ccsc3nc2=O)CC(C)(C)C1	ZINC000100494555	EE	Annotated	Anodyne	 
COc1ccc(C2=C(C)NN/C2=C2\C=CC(=O)C=C2O)cc1OC	ZINC000100496251	EE	Annotated	Mild	 
O=C1C=Cc2ccccc2/C1=N/Nc1cccc(S(=O)(=O)O)c1	ZINC000100536101	EE	Annotated	Mild	 
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)C31CC1	ZINC000100556875	EE	Annotated	Mild	 
O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@@H]2C12CC2	ZINC000100556879	EE	Annotated	Mild	 
CCOC1=C/C(=C/c2c(C)[nH]oc2=O)C=C(Br)C1=O	ZINC000100559603	EE	Annotated	Mild	 
Cc1csc2nc(=O)c(C(=O)NCCC3=CCCCC3)c(O)n12	ZINC000100560674	EE	Annotated	Anodyne	 
CCOC1=CC(=O)/C(=C2\NNC=C2Oc2cccc(OC)c2)C=C1	ZINC000100563391	EE	Annotated	Mild	 
COc1ccc2c(c1)=C(c1ccc(C)o1)NN=C(c1ccccc1)N=2	ZINC000100567093	EE	Annotated	Anodyne	 
COC(=O)c1ccc(COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)o1	ZINC000100582602	EE	Annotated	Anodyne	 
C/C(NNC(=S)NCCc1ccccc1)=C1/C=CC(=O)C=C1O	ZINC000100585143	EE	Annotated	Mild	 
CCCCCN1NN=N/C1=C1\N=c2cc3ccccc3cc2=NC1=O	ZINC000100608756	EE	Annotated	Anodyne	 
CCOC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccccc2OC)C=C1	ZINC000100608838	EE	Annotated	Mild	 
Cc1ccn2c(O)c(C(=O)NCCC3=CCCCC3)c(=O)nc2c1	ZINC000100615267	EE	Annotated	Anodyne	 
COC(=O)[C@H]1COC[C@H]2C[N+]3=C(C[C@@H]21)C1=Nc2ccccc2[C@@H]1C=C3	ZINC000100630808	EE	Annotated	Anodyne	 
CCOC(=O)C[C@@]12c3ccccc3C[C@](O)(c3ccccc31)N2O	ZINC000100649332	EE	Annotated	Anodyne	
CCOC(=O)C[C@]12c3ccccc3C[C@@](O)(c3ccccc31)N2O	ZINC000100649334	EE	Annotated	Anodyne	
COc1ccc(OC)c(CNc2nc3nc(C)c(C)c(O)n3n2)c1	ZINC000100695410	EE	Annotated	Anodyne	 
COc1cccc(CNc2nc3nc(C)c(C)c(O)n3n2)c1OC	ZINC000100695432	EE	Annotated	Anodyne	 
Cc1ccc([C@H]2C3=C(O)CCCC3=Nc3c2c(=O)n(C)c(=O)n3C)o1	ZINC000100704040	EE	Annotated	Anodyne	 
Cc1ccc([C@@H]2C3=C(O)CCCC3=Nc3c2c(=O)n(C)c(=O)n3C)o1	ZINC000100704042	EE	Annotated	Anodyne	 
Cn1c(SCC(=O)N2CCCC2)nc2c3ccccc3nc-2c1O	ZINC000100705078	EE	Annotated	Anodyne	 
O=C1NC(=O)C([N+]2=CCc3ccccc32)=C1n1ccc2ccccc21	ZINC000100724562	EE	Annotated	Mild	 
O=C1NC(=O)[C@H](n2ccc3ccccc32)[C@@H]1[N+]1=CCc2ccccc21	ZINC000100724571	EE	Annotated	Mild	 
O=C1NC(=O)[C@H]([N+]2=CCc3ccccc32)[C@H]1n1ccc2ccccc21	ZINC000100724575	EE	Annotated	Mild	 
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO	ZINC000100744592	EE	Annotated	Anodyne	in-vivo
CCc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CC/C2=N/Nc1ccccc1	ZINC000100760742	EE	Annotated	Mild	
CCc1nc2n(c(=O)c1C(N)=O)[C@H](C)CC/C2=N/Nc1ccccc1	ZINC000100760743	EE	Annotated	Mild	
N#Cc1ccc(CNc2c(NCc3ccc(C#N)cc3)c(=O)c2=O)cc1	ZINC000100768166	EE	Annotated	Mild	
Cc1ccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3[C@H](C)CC2)cc1	ZINC000100770902	EE	Annotated	Mild	
Cc1ccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3[C@@H](C)CC2)cc1	ZINC000100770904	EE	Annotated	Mild	
C[C@@H]1CCC(/C=N/c2ccccc2F)=C2NC=C(C(=O)O)C(=O)N21	ZINC000100771965	EE	Annotated	Mild	
C[C@H]1CCC(/C=N/c2ccccc2F)=C2NC=C(C(=O)O)C(=O)N21	ZINC000100771967	EE	Annotated	Mild	
C[C@@H]1CCC(/C=N/c2ccc(F)cc2)=C2NC=C(C(=O)O)C(=O)N21	ZINC000100775127	EE	Annotated	Mild	
C[C@H]1CCC(/C=N/c2ccc(F)cc2)=C2NC=C(C(=O)O)C(=O)N21	ZINC000100775129	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100776675	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100776678	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100776680	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100776682	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778336	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778338	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778339	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778340	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778341	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778343	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778344	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100778345	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100778375	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100778376	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	ZINC000100778377	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	ZINC000100778378	EE	Annotated	Mild	in-man endogenous
CC(=C/CO)/C=C/[C@@H]1[C@@](C)(O)[C@@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]12C	ZINC000100778724	EE	Annotated	Anodyne	in-man endogenous
CC(=C/CO)/C=C/[C@H]1[C@@](C)(O)[C@@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]21C	ZINC000100778725	EE	Annotated	Anodyne	in-man endogenous
CC(=C/CO)/C=C/[C@@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]12C	ZINC000100778726	EE	Annotated	Anodyne	in-man endogenous
CC(=C/CO)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]21C	ZINC000100778728	EE	Annotated	Anodyne	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@H]21)[C@H]3O	ZINC000100780468	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@H]3O	ZINC000100780470	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@H]3O	ZINC000100780472	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@H]3O	ZINC000100780474	EE	Annotated	Mild	in-man endogenous
C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O	ZINC000100780906	EE	Annotated	Anodyne	in-man endogenous
C[C@]12C[C@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O	ZINC000100780909	EE	Annotated	Anodyne	in-man endogenous
C[C@@]12C[C@@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O	ZINC000100780911	EE	Annotated	Anodyne	in-man endogenous
C[C@]12C[C@@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O	ZINC000100780915	EE	Annotated	Anodyne	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100781426	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100781427	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100781428	EE	Annotated	Mild	in-man endogenous
C=C1[C@H](O)[C@@]23C[C@H]1CC[C@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000100781430	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100783024	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100783025	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	ZINC000100783027	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	ZINC000100783029	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100784054	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100784056	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100784058	EE	Annotated	Mild	in-man endogenous
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100784060	EE	Annotated	Mild	in-man endogenous
CN1[C@@H]2CC[C@@H]1CC(NC(=O)N1CCc3cc([N+](=O)[O-])ccc31)C2	ZINC000100807318	EE	Annotated	Bother	
CN1[C@H]2CC[C@H]1CC(NC(=O)N1CCc3cc([N+](=O)[O-])ccc31)C2	ZINC000100807321	EE	Annotated	Bother	
Clc1cccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@@H]3C4)c1	ZINC000100811718	EE	Annotated	Mild	
Clc1cccc(C#CCOc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1	ZINC000100811720	EE	Annotated	Mild	
Cc1ccc(NCCNCCO)c2c(=O)c3ccc(O)cc3sc12	ZINC000100823399	EE	Annotated	Bother	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)(CC[C@H]1O)[C@@H]2[C@H]3C(=O)O	ZINC000100823410	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@@H]2[C@H]3C(=O)O	ZINC000100823411	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)(CC[C@@H]1O)[C@@H]2[C@H]3C(=O)O	ZINC000100823412	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@@H]2[C@H]3C(=O)O	ZINC000100823413	EE	Annotated	Mild	in-man
C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(C)C2)C1=O	ZINC000100824873	EE	Annotated	Anodyne	
C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(C)C2)C1=O	ZINC000100824875	EE	Annotated	Anodyne	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100826192	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100826193	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100826194	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000100826196	EE	Annotated	Mild	in-man
Clc1ccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@@H]3C4)cc1	ZINC000100829308	EE	Annotated	Mild	
Clc1ccc(C#CCOc2nsnc2C23CN4C[C@@H]2[C@H]3C4)cc1	ZINC000100829312	EE	Annotated	Mild	
Fc1cc(F)cc(C#CCOc2nsnc2C23CN4C[C@H]2[C@@H]3C4)c1	ZINC000100829320	EE	Annotated	Mild	
Fc1cc(F)cc(C#CCOc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1	ZINC000100829325	EE	Annotated	Mild	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]23C)[C@H]1C	ZINC000100829707	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]23C)[C@H]1C	ZINC000100829709	EE	Annotated	Mild	in-man
C[C@]1(CS(=O)(=O)c2ccc(F)cc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	ZINC000100833918	EE	Annotated	Reactive	 
C[C@]1(CS(=O)(=O)c2ccc(F)cc2)OO[C@@H]2C[C@@H]1CC[C@]2(C)O	ZINC000100833920	EE	Annotated	Reactive	 
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	ZINC000100834568	EE	Annotated	Reactive	 
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@]2(C)O	ZINC000100834569	EE	Annotated	Reactive	 
C[C@@]1(CS(=O)(=O)c2ccc(F)cc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	ZINC000100835294	EE	Annotated	Reactive	 
C[C@]1(O)CC[C@H]2C[C@H]1OO[C@@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000100835296	EE	Annotated	Reactive	 
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	ZINC000100836848	EE	Annotated	Reactive	 
C[C@]1(O)CC[C@H]2C[C@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	ZINC000100836851	EE	Annotated	Reactive	 
CNc1ccc2c(=O)c3c(O)c(OC)c(OC)c(OC)c3n(C)c2c1	ZINC000100843102	EE	Annotated	Bother	
CN1[C@@H]2CC[C@@H]1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2	ZINC000100856502	EE	Annotated	Bother	
CN1[C@H]2CC[C@H]1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2	ZINC000100856512	EE	Annotated	Bother	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@@H]3C[C@]123	ZINC000100866062	EE	Annotated	Mild	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@@]123	ZINC000100866069	EE	Annotated	Mild	
CC1=C(O)c2ccccc2C(=O)/C1=N\CCCN1CCN(C)CC1	ZINC000100872311	EE	Annotated	Mild	
CCc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)OC(C)C)[C@@H]4C2=O)cc1	ZINC000100885997	EE	Annotated	Anodyne	 
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC=C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000100891846	EE	Annotated	Mild	in-vitro
CC1(C)[C@H]2C(=COc3cc(O)ccc32)[C@@H]2C(=O)C[C@@]3(O)C[C@H]1[C@H]2[C@H]3O	ZINC000100898122	EE	Annotated	Anodyne	in-vitro
CC1(C)[C@H]2C(=COc3cc(O)ccc32)[C@@H]2C(=O)C[C@@]3(O)C[C@@H]1[C@H]2[C@H]3O	ZINC000100898124	EE	Annotated	Anodyne	in-vitro
NC(=O)COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2	ZINC000100917814	EE	Annotated	Anodyne	 
CC1=C(N2[C@@H](C)[C@H]2C)C(=O)C(Br)=C(N2[C@@H](C)[C@H]2C)C1=O	ZINC000100962028	EE	Annotated	Mild	 
CC1=C(N2[C@H](C)[C@H]2C)C(=O)C(Br)=C(N2[C@@H](C)[C@H]2C)C1=O	ZINC000100962037	EE	Annotated	Mild	 
O=CN1[C@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4	ZINC000100969880	EE	Annotated	Anodyne	
COc1ccc(-c2nc3cc[nH]cc-3n2)c(OCC[S@@](C)=O)c1	ZINC000100971125	EE	Annotated	Anodyne	
COc1ccc(-c2nc3cc[nH]cc-3n2)c(OCC[S@](C)=O)c1	ZINC000100971126	EE	Annotated	Anodyne	
C=C1CO[C@@H]2C(=O)N(Cc3ccccc3)[C@@H]1C(=O)N2Cc1ccccc1	ZINC000100975748	EE	Annotated	Mild	
CN1C(O)=C(C(=O)Nc2ccccc2)c2ccccc2S1(=O)=O	ZINC000100998212	EE	Annotated	Anodyne	
O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1ccccc1C2)NC(F)(F)F	ZINC000101028298	EE	Annotated	Anodyne	
O=c1c(Br)cc(Br)c2n1C[C@H]1CNC[C@H]2C1	ZINC000101031799	EE	Annotated	Anodyne	
O=c1c(Br)cc(Br)c2n1C[C@@H]1CNC[C@@H]2C1	ZINC000101031804	EE	Annotated	Anodyne	
O=c1c(O)c(Nc2cc([N+](=O)[O-])ccc2O)/c1=N/c1ccccc1	ZINC000101046005	EE	Annotated	Bother	
O=S1(=O)N[C@]2(CN1C(F)(F)F)[C@H]1CC[C@@H]2Cc2ccccc2C1	ZINC000101047986	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccc(Cl)cc1	ZINC000101069475	EE	Annotated	Anodyne	 
O=c1c(O)c(Nc2ccc([N+](=O)[O-])cc2O)/c1=N/c1ccccc1	ZINC000101087114	EE	Annotated	Bother	
C[C@@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)NCc1ccccc1)C(=O)N2	ZINC000101090382	EE	Annotated	Anodyne	 
CCCN(CCC)CCNc1n[n+]([O-])c2ccc(C(C)C)cc2[n+]1[O-]	ZINC000101103259	EE	Annotated	Anodyne	
CCOC(=O)c1c[nH]n(C2CCN(C(=O)CC(C)(C)C)CC2)c1=N	ZINC000101142400	EE	Annotated	Anodyne	 
COc1cc(CC(C)=O)c(OC)cc1[135I]	ZINC000101154194	EE	Annotated	Anodyne	
N[C@H](C(=O)N1CCc2ccccc21)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	ZINC000101154649	EE	Annotated	Anodyne	
N[C@H](C(=O)N1CCc2ccccc21)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	ZINC000101154653	EE	Annotated	Anodyne	
O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1c1ccccc1	ZINC000101160550	EE	Annotated	Anodyne	
CC1=NN(c2nnn[nH]2)C(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1	ZINC000101161710	EE	Annotated	Clean	
C[C@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@@H]12	ZINC000101162427	EE	Annotated	Anodyne	
C[C@@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@@H]12	ZINC000101162429	EE	Annotated	Anodyne	
Cc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CC/C2=N/Nc1ccccc1	ZINC000101165691	EE	Annotated	Mild	
Cc1nc2n(c(=O)c1C(=O)O)[C@H](C)CC/C2=N/Nc1ccccc1	ZINC000101165696	EE	Annotated	Mild	
CCCC[C@@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	ZINC000101166139	EE	Annotated	Mild	
Cc1cccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3[C@H](C)CC2)c1	ZINC000101174678	EE	Annotated	Mild	
CC(=O)N1C[C@@H]2CC[C@@](C)(C1)c1ccc(OP(=O)(O)O)cc12	ZINC000101193304	EE	Annotated	Anodyne	
CC(=O)N1C[C@H]2CC[C@](C)(C1)c1ccc(OP(=O)(O)O)cc12	ZINC000101193310	EE	Annotated	Anodyne	
C[C@@H]1CC=C(Nc2ccc(C(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21	ZINC000101195913	EE	Annotated	Anodyne	
C[C@H]1CC=C(Nc2ccc(C(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21	ZINC000101195916	EE	Annotated	Anodyne	
Cc1c[nH]c(NCCCN2CCN(C)CC2)c2c3cnccc3nc1-2	ZINC000101219892	EE	Annotated	Anodyne	
CN1C[C@H]2CC(NC(=O)N3CC(C)(C)c4ccccc43)C[C@H](C1)N2C	ZINC000101243344	EE	Annotated	Anodyne	
CN1C[C@@H]2CC(NC(=O)N3CC(C)(C)c4ccccc43)C[C@@H](C1)N2C	ZINC000101243353	EE	Annotated	Anodyne	
Cc1ccc2nc3c(O)n(CCCN4CCN(C)CC4)cnc-3c2c1	ZINC000101260745	EE	Annotated	Anodyne	 
CC(C)(CC(=O)NC1CC1)CC(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	ZINC000101272381	EE	Annotated	Anodyne	
CC(C)(CC(=O)NC1CC1)CC(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	ZINC000101272383	EE	Annotated	Anodyne	
CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2	ZINC000101272386	EE	Annotated	Anodyne	
CC(C)(CC(=O)NC1CC1)CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	ZINC000101272387	EE	Annotated	Anodyne	
CC(C)(CC(=O)NC1CC1)CC(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2	ZINC000101272432	EE	Annotated	Anodyne	
CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	ZINC000101272434	EE	Annotated	Anodyne	
CN(C)c1cccc(C(=O)NNC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1	ZINC000101273491	EE	Annotated	Reactive	 
CN(C)c1cccc(C(=O)NNC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1	ZINC000101273494	EE	Annotated	Reactive	 
Nc1nc(O)c(Cc2nn3c(Cc4ccccc4)nnc3s2)s1	ZINC000101273707	EE	Annotated	Anodyne	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@]3(C[C@]4(O)CO)[C@H](O)C(=O)[C@H]12	ZINC000101279231	EE	Annotated	Anodyne	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@]3(C[C@]4(O)CO)[C@@H](O)C(=O)[C@H]12	ZINC000101279233	EE	Annotated	Anodyne	
CS(=O)(=O)CCn1c(=N)sc2cc(OC(F)(F)F)ccc21	ZINC000101283526	EE	Annotated	Anodyne	
CCc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)OC(C)C)[C@@H]4C2=O)cc1	ZINC000101283706	EE	Annotated	Anodyne	 
Cc1c[nH]c2c1[C@]13C[C@@H]1CN(S(=O)(=O)c1ccccc1)C3=CC2=O	ZINC000101331877	EE	Annotated	Mild	
Cc1c[nH]c2c1[C@@]13C[C@H]1CN(S(=O)(=O)c1ccccc1)C3=CC2=O	ZINC000101331880	EE	Annotated	Mild	
CC(=O)N1[C@H]2Cc3cc(O)c(O)cc3[C@H]1Cc1cc(O)c(O)cc12	ZINC000101348130	EE	Annotated	Clean	
O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	ZINC000101372751	EE	Annotated	Anodyne	 
CN(C)/N=N\c1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	ZINC000101377307	EE	Annotated	Clean	 
CN(C)c1c(F)cc2c(=O)c(C(=O)O)c3scc4n3c2c1OC4	ZINC000101379677	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccccc1Cl	ZINC000101390639	EE	Annotated	Anodyne	 
CN(C(=O)CCN)[C@@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1	ZINC000101403209	EE	Annotated	Anodyne	
CC1(C)CCC[C@@]2(C)O[C@]12/C=C/c1cc(S(C)(=O)=O)nc(N)n1	ZINC000101412199	EE	Annotated	Anodyne	
CC1(C)CCC[C@]2(C)O[C@@]12/C=C/c1cc(S(C)(=O)=O)nc(N)n1	ZINC000101412206	EE	Annotated	Anodyne	
O=C1CC[C@@]23Cc4ccc(O)cc4[C@]2(CCN(CC2(O)CC2)C3)C1	ZINC000101424201	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12	ZINC000101452282	EE	Annotated	Bother	
O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12	ZINC000101452291	EE	Annotated	Bother	
O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@H]2C(=O)N1c1ccccc1-c1ccccc1	ZINC000101453329	EE	Annotated	Anodyne	 
O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1	ZINC000101463974	EE	Annotated	Anodyne	
Cc1ccc2c(c1)[n+]([O-])c1c(=O)nc(NC3CCCCC3)nc-1n2C	ZINC000101466111	EE	Annotated	Bother	
Cc1cccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3[C@@H](C)CC2)c1	ZINC000101471332	EE	Annotated	Mild	
CC(=N)/C(C#N)=C(/O)CSc1nnc(Cc2ccccc2F)n1N	ZINC000101483678	EE	Annotated	Reactive	 
COc1ccc(/C(=N/O)c2cccc(NS(=O)(=O)N(C)C)c2)cc1	ZINC000101484106	EE	Annotated	Mild	
COCCNC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C	ZINC000101492822	EE	Annotated	Anodyne	
COCCNC(=O)c1[nH]c(C)c(C(=O)O[C@H]2C[C@@H]3CC[C@@H]2C3)c1C	ZINC000101492825	EE	Annotated	Anodyne	
C[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CC[C@]13C(=O)[C@@H]4[C@@H](C[C@H]21)[C@]4(C)C3=O	ZINC000101494061	EE	Annotated	Anodyne	
C[C@]12C(=O)[C@]34CC[C@@H]5[C@](C)(CCC(=O)[C@@]5(C)CO)[C@H]3C[C@@H]1[C@@H]2C4=O	ZINC000101494063	EE	Annotated	Anodyne	
CN1CCN(c2c(F)cc3c(=O)cc4scc5n4c3c2OC5)CC1	ZINC000101498755	EE	Annotated	Anodyne	
O=C1CCCN1CCCn1cnc2c3cc(F)ccc3nc-2c1O	ZINC000101500108	EE	Annotated	Anodyne	 
C[C@@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000101506442	EE	Annotated	Anodyne	 
C[C@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000101506445	EE	Annotated	Anodyne	 
C[C@H](NC(=O)OC1CCCCC1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	ZINC000101506447	EE	Annotated	Anodyne	 
CCOC(=O)N1CCC(/N=c2/c(-c3ccc(C)cc3)c(O)c2=O)CC1	ZINC000101508556	EE	Annotated	Anodyne	 
NCCCNCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O	ZINC000101607043	EE	Annotated	Mild	
O=C1[C@H]2C=C(Br)[C@@H](C[C@@H]2OCCCCCCO)[C@]12CO2	ZINC000101618689	EE	Annotated	Anodyne	
O=C1[C@H]2C=C(Br)[C@@H](C[C@H]2OCCCCCCO)[C@]12CO2	ZINC000101618692	EE	Annotated	Anodyne	
CCOC(=O)c1[nH]c(C)c2c1CCc1cc(C(=O)OCC)c(=O)oc1-2	ZINC000101624522	EE	Annotated	Anodyne	
O=C(CCN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)NC1CCCCC1	ZINC000101626670	EE	Annotated	Anodyne	
O=C(CCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)NC1CCCCC1	ZINC000101626673	EE	Annotated	Anodyne	
O=C(CCN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O)NC1CCCCC1	ZINC000101626678	EE	Annotated	Anodyne	
CNC(=O)c1cn2c(-c3ccco3)nc3c(NC)c(F)cc(c1=O)c32	ZINC000101632593	EE	Annotated	Anodyne	
CC(C)n1c(=O)n(C(=O)NC2C[C@H]3CC[C@H](C2)N3)c2ccccc21	ZINC000101633438	EE	Annotated	Anodyne	
C=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000101649475	EE	Annotated	Mild	
CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/CC(=O)OC	ZINC000101659338	EE	Annotated	Mild	 
O=C(CSc1n[nH]c2c3ccccc3nc-2n1)NCc1ccco1	ZINC000101659581	EE	Annotated	Anodyne	
O=C1[C@@]2(CO2)[C@@H]2C[C@@H](c3ccccc3)[C@]1(CO)C=C2Br	ZINC000101671793	EE	Annotated	Anodyne	
O=C1[C@@]2(CO2)[C@@H]2C[C@H](c3ccccc3)[C@]1(CO)C=C2Br	ZINC000101671797	EE	Annotated	Anodyne	
CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)C(=O)Nc1ccc(F)cc1	ZINC000101691056	EE	Annotated	Anodyne	 
CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)C(=O)Nc1ccc(F)cc1	ZINC000101691059	EE	Annotated	Anodyne	 
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@H]2CC[C@@]3(C)CO[C@H](O2)[C@@H]13	ZINC000101692114	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@H]2CC[C@@]3(C)CO[C@@H](O2)[C@@H]13	ZINC000101692119	EE	Annotated	Mild	
COc1cc2c(cc1OC)[C@]13CCN(C)[C@@H](C2)[C@@H]1CC(=O)[C@@H](OC)C3	ZINC000101697497	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]13CCN(C)[C@@H](C2)[C@@H]1CC(=O)[C@H](OC)C3	ZINC000101697501	EE	Annotated	Anodyne	
COc1ccc(OC)c([C@@H]2C3=C(O)CCCC3=Nc3nnnn32)c1	ZINC000101699294	EE	Annotated	Anodyne	
COc1ccc(OC)c([C@H]2C3=C(O)CCCC3=Nc3nnnn32)c1	ZINC000101699297	EE	Annotated	Anodyne	
CC(C)[C@@H]1C[C@H]2[C@]3(C)C[C@]4(O)O[C@H]([C@H]5[C@@H](C)CC[C@]53O)[C@@]2(O)[C@@]14C	ZINC000101708864	EE	Annotated	Anodyne	
CCSc1nnc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)s1	ZINC000101709942	EE	Annotated	Anodyne	 
CCSc1nnc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)s1	ZINC000101709947	EE	Annotated	Anodyne	 
CN1CCN(/C(=N\c2ccc(F)cc2)NCCCCCCN)CC1	ZINC000101719722	EE	Annotated	Mild	
CC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C/c2ccc(O)c(Cl)c2)s1	ZINC000101720777	EE	Annotated	Anodyne	 
CC1CCC2(CC1)NC(N)=NC(=N)N2OCCCCCCCCO	ZINC000101734849	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@H](N1C=CN(C)CC1)[C@H]2N(C)C(C)=O	ZINC000101756131	EE	Annotated	Anodyne	
COc1ccc(/C=N\NC(=O)CNC2=CC(=O)CC(C)(C)C2)cc1	ZINC000101778481	EE	Annotated	Reactive	
O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1nncs1	ZINC000101782885	EE	Annotated	Anodyne	
Cc1ccc2nc3c(O)n(CC(=O)NCc4ccco4)ncc-3c2c1	ZINC000101786610	EE	Annotated	Anodyne	
CN(Cc1ccco1)C(=O)Cn1ncc2c3ccccc3nc-2c1O	ZINC000101792320	EE	Annotated	Anodyne	
Cn1c(O)c(/N=N/C(=O)CNC(=O)c2cccnc2)c2ccccc21	ZINC000101793674	EE	Annotated	Clean	
CC(C)n1c(=O)n(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)c2ccccc21	ZINC000101798325	EE	Annotated	Anodyne	
CCOc1ccc2c(c1)sc(=N)n2CCSS(=O)(=O)O	ZINC000101837977	EE	Annotated	Reactive	
CCOC(=O)[C@H]1C(=O)[C@@H](C(C)=O)C(=O)C[C@@H]1C[C@@H](C)SCC	ZINC000101838647	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)[C@@H](C(C)=O)C(=O)C[C@@H]1C[C@@H](C)SCC	ZINC000101838652	EE	Annotated	Anodyne	
CCCC/C(=N/CCO)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O	ZINC000101865093	EE	Annotated	Mild	 
CCCC/C(=N/CCO)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O	ZINC000101865097	EE	Annotated	Mild	 
C=CCNC(=S)NN1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(C)C)C=C[C@]2(C)CC1	ZINC000101869773	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C=C[C@@]2(C(C)C)CC1	ZINC000101869779	EE	Annotated	Mild	
CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cccc(OC)c1OC	ZINC000101873555	EE	Annotated	Anodyne	 
CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cccc(OC)c1OC	ZINC000101873559	EE	Annotated	Anodyne	 
CCOC(=O)C/C(Cc1ccccc1)=N/NC(=O)c1ccncc1	ZINC000101875809	EE	Annotated	Reactive	
C=CCNC(=S)NN1C(=O)[C@@H]2[C@@H]3C=C(C)[C@H](C[C@H]3C(C)C)[C@H]2C1=O	ZINC000101880726	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@@H]2[C@@H]3C=C(C)[C@H](C[C@@H]3C(C)C)[C@H]2C1=O	ZINC000101880734	EE	Annotated	Mild	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/C[C@@H]1CCCO1	ZINC000101888680	EE	Annotated	Mild	 
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/C[C@H]1CCCO1	ZINC000101888683	EE	Annotated	Mild	 
O=C(c1ccco1)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	ZINC000101920722	EE	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1	ZINC000101920728	EE	Annotated	Anodyne	 
CCOC(=O)CC(=O)CSc1n[nH]c2c3ccccc3nc-2n1	ZINC000101933658	EE	Annotated	Anodyne	 
CO/C(O)=C1\C(C)=Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccncc1	ZINC000101947849	EE	Annotated	Anodyne	 
CO/C(O)=C1\C(C)=Nc2sc(C(N)=O)c(N)c2[C@H]1c1ccncc1	ZINC000101947856	EE	Annotated	Anodyne	 
CC1(C)OC(=O)C(=CNc2ccc(Cl)c(C(=O)O)c2)C(=O)O1	ZINC000101954042	EE	Annotated	Clean	
CCOC(=O)C(/C=N/c1ccc(O)c(C(=O)OC)c1)=C(/O)OCC	ZINC000101962984	EE	Annotated	Mild	 
CC1(C)CC(O/C(O)=N\P(=O)(N2CC2)N2CC2)CC(C)(C)N1[O]	ZINC000101965747	EE	Annotated	Reactive	 
CC1(C)OC(=O)C(=CNc2ccc(C(=O)O)c(Cl)c2)C(=O)O1	ZINC000101983720	EE	Annotated	Clean	
CC(C)NC(=N)NC1=NC(=O)CN1c1cccc(Cl)c1Cl	ZINC000102003449	EE	Annotated	Anodyne	
C=C(C)[C@@H]1CC[C@]23CO[C@@]4(OO2)C2=C(C(=O)C(C)=C[C@@H]1[C@@H]23)[C@H](O)[C@H]4C	ZINC000102022743	EE	Annotated	Reactive	
Cc1ccc2c(n1)C(=O)C(Cl)=C(NCCBr)C2=O	ZINC000102029820	EE	Annotated	Reactive	
Cc1ccc2c(n1)C(=O)C(NCCBr)=C(Cl)C2=O	ZINC000102030998	EE	Annotated	Reactive	
CO[C@@H]1O[C@@H](O)[C@@H]2[C@H](C)N3[C@H]4C[C@H]2[C@@H]1[C@@H]3Cc1c4[nH]c2ccccc12	ZINC000102033047	EE	Annotated	Anodyne	
CO[C@@H]1O[C@@H](O)[C@@H]2[C@@H]3C[C@H]4c5[nH]c6ccccc6c5C[C@@H]2N4[C@@H](C)[C@H]31	ZINC000102046874	EE	Annotated	Anodyne	
N=c1c2ncnc(Nc3ccccc3)c2ncn1NC(=O)c1ccco1	ZINC000102067916	EE	Annotated	Anodyne	
C[C@@H]1O[C@@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000102108400	EE	Annotated	Clean	 
C[C@@H]1CN[C@@]2(C[C@@H]3O[C@@]4(CC(=O)O)C[C@H](C)C[C@@H](O4)[C@@H]3O2)[C@H](C)C1	ZINC000102155639	EE	Annotated	Anodyne	
O=C(c1ccncc1)N1N=C(c2ccco2)C[C@@]1(O)C(F)(F)F	ZINC000102175214	EE	Annotated	Anodyne	 
O=C(c1ccncc1)N1N=C(c2ccco2)C[C@]1(O)C(F)(F)F	ZINC000102175217	EE	Annotated	Anodyne	 
CCO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]24OO3)[C@]1(C)O	ZINC000102183536	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]24OO3)[C@@]1(C)O	ZINC000102185776	EE	Annotated	Reactive	
CC(C)C[C@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	ZINC000102187280	EE	Annotated	Mild	
COc1ccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3[C@H](C)CC2)cc1	ZINC000102199455	EE	Annotated	Mild	
COc1ccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3[C@@H](C)CC2)cc1	ZINC000102199460	EE	Annotated	Mild	
CN1[C@H]2COC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2	ZINC000102212425	EE	Annotated	Anodyne	
CN1[C@@H]2COC[C@@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2	ZINC000102212433	EE	Annotated	Anodyne	
C/C=C/C[C@H](O)C(=O)[C@H](C)CCC[C@]1(C)CO[C@H](CC(=O)O)CO1	ZINC000102217906	EE	Annotated	Anodyne	 
CC(=O)[C@H]1[C@@H](O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccccc1	ZINC000102239961	EE	Annotated	Anodyne	
CC(=O)[C@@H]1[C@@H](O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccccc1	ZINC000102239964	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1cccc(Cl)c1	ZINC000102324804	EE	Annotated	Anodyne	 
C[C@H]1CN(C(=O)[C@H](C)OC(=O)c2ccc3ncsc3c2)C[C@H](C)O1	ZINC000102330146	EE	Annotated	Anodyne	 
O=C1C[C@H]2OCCC=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@@H]46	ZINC000102337918	EE	Annotated	Anodyne	
Cn1c(O)c(/N=N\C(=O)CNC(=O)c2cccnc2)c2ccccc21	ZINC000102373112	EE	Annotated	Clean	
COc1ccccc1/C=N\[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000102400388	EE	Annotated	Mild	 
COc1ccc(/C=N\[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102401036	EE	Annotated	Mild	 
CN(C)c1ccc(/C=N\[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102482495	EE	Annotated	Mild	 
CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(Br)cc1	ZINC000102607618	EE	Annotated	Clean	 
CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(Br)cc1	ZINC000102607622	EE	Annotated	Clean	 
CC(=O)N1CCC(C2=NNC(=O)[C@@H]2/N=N\c2ccc(F)cc2F)CC1	ZINC000102639090	EE	Annotated	Clean	
CC(=O)N1CCC(C2=NNC(=O)[C@H]2/N=N\c2ccc(F)cc2F)CC1	ZINC000102639096	EE	Annotated	Clean	
CCN1C(=O)/C(=N\NC(=O)CNc2cccc(C)c2)c2ccccc21	ZINC000102655301	EE	Annotated	Reactive	 
Cc1ccccc1N1C(=O)NC(=O)/C(=C/Nc2nccs2)C1=O	ZINC000102664345	EE	Annotated	Clean	 
CCC/C=C/[C@H]1C(=O)[C@H]2O[C@@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000102688523	EE	Annotated	Anodyne	 
CCC/C=C/[C@@H]1C(=O)[C@H]2O[C@@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000102688526	EE	Annotated	Anodyne	 
O=C1CCC/C1=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	ZINC000102777021	EE	Annotated	Anodyne	 
Cc1cc(C)nc(-n2[nH]c(CSc3nnc(C)s3)cc2=O)n1	ZINC000102806530	EE	Annotated	Anodyne	
COC(=O)/C=C\NC(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1	ZINC000102809553	EE	Annotated	Anodyne	
CCC1=C(Sc2cc(C)cc(C)c2)[C@H](COCCO)C(=O)NC1=O	ZINC000102816294	EE	Annotated	Anodyne	
CCC1=C(Sc2cc(C)cc(C)c2)[C@@H](COCCO)C(=O)NC1=O	ZINC000102816296	EE	Annotated	Anodyne	
CCOC(=O)c1c2n(c(=N)c3c(F)c(C#N)c(F)c(F)c13)CCN2	ZINC000102826911	EE	Annotated	Mild	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@H](O)CO)[C@@H]2C[C@@H]1CC3	ZINC000102830919	EE	Annotated	Mild	 
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@H](O)CO)[C@H]2C[C@@H]1CC3	ZINC000102830921	EE	Annotated	Mild	 
CC1=C2OCCCCN3C(=O)[C@@](O)(c4ccccc43)[C@]2(C)SC1=O	ZINC000102830950	EE	Annotated	Mild	
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COC=C[C@@]2(C)[C@H]3c2ccccc21	ZINC000102887584	EE	Annotated	Anodyne	 
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COC=C[C@]2(C)[C@H]3c2ccccc21	ZINC000102887586	EE	Annotated	Anodyne	 
C[C@H]1C[C@@H]2[C@H](CC[C@](C)(O)/C=C3\[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C	ZINC000102906919	EE	Annotated	Anodyne	
CC1=C[C@@]2(O)C(=O)[C@@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C	ZINC000102906920	EE	Annotated	Anodyne	
C/C(=N\N=C1C(=C/N(C)C)\C(=O)NC(=O)N\1C)c1ccc(Cl)cc1	ZINC000102933714	EE	Annotated	Mild	 
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1c3ccccc3[C@@H]2S1(=O)=O	ZINC000102934305	EE	Annotated	Anodyne	
O=C1[C@H]2[C@H]3c4ccccc4[C@H]([C@H]2C(=O)N1c1ccccc1)S3(=O)=O	ZINC000102934310	EE	Annotated	Anodyne	
COc1ccc2c3c1O[C@@H]1C(OC)(OC)C[C@]4(C=C2)CN(C)CC[C@@]314	ZINC000102942342	EE	Annotated	Anodyne	 
C=C1C[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@@H]2[C@H](C[C@H]1O)C2(C)C	ZINC000102945579	EE	Annotated	Mild	 
Cc1ccc(S(=O)(=O)ON/N=C2\[C@H]3CCCC[C@H]3[C@H]3O[C@H]23)cc1	ZINC000102950937	EE	Annotated	Mild	
Cc1ccc(S(=O)(=O)ON/N=C2/[C@@H]3O[C@H]3[C@@H]3CCCC[C@H]23)cc1	ZINC000102950941	EE	Annotated	Mild	
CN1C(=O)[C@@H](C(=O)Nc2ccccn2)[C@H]2C[C@@]1(C)Oc1ccccc12	ZINC000102952247	EE	Annotated	Anodyne	
CN1C(=O)[C@H](C(=O)Nc2ccccn2)[C@H]2C[C@@]1(C)Oc1ccccc12	ZINC000102952249	EE	Annotated	Anodyne	
COc1ccc(CCNC2=CC(=O)c3ncccc3C2=O)cc1OC	ZINC000102958861	EE	Annotated	Mild	
C[C@]1(C=O)[C@@H]2CC[C@@]3(C)O[C@@]14C(=O)c1ccc(O)cc1C(=O)C4=C[C@@H]23	ZINC000102958917	EE	Annotated	Mild	 
C[C@]1(C=O)[C@@H]2CC[C@@]3(C)O[C@@]14C(=O)c1ccc(O)cc1C(=O)C4=C[C@H]23	ZINC000102958919	EE	Annotated	Mild	
C[C@]1(C=O)[C@H]2CC[C@@]3(C)O[C@@]14C(=O)c1ccc(O)cc1C(=O)C4=C[C@H]23	ZINC000102958921	EE	Annotated	Mild	
NC1=CN(Cc2ccccc2)C2=N/C(=C\c3ccccc3O)C(=O)N12	ZINC000102960714	EE	Annotated	Anodyne	
CCN(CC)C(=O)c1cc([N+](=O)[O-])c(=O)n2c1[nH]c1ccccc12	ZINC000102961946	EE	Annotated	Bother	
O=C(O)C1=C(Nc2ccc(CCO)cc2)C(=O)c2ccccc2C1=O	ZINC000102987575	EE	Annotated	Mild	
O=C(N[C@@H]1CC[C@H](O)CC1)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000102997279	EE	Annotated	Anodyne	
O=C(N[C@@H]1CC[C@@H](O)CC1)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000103001094	EE	Annotated	Anodyne	
CC(=O)/C(=N/Nc1ccc2c(=O)cc(C)oc2c1)N1CCSCC1	ZINC000103005401	EE	Annotated	Mild	
C[C@H]1C[C@@H]2O[C@@](CC(=O)O)(C1)O[C@@H]1C[C@]3(NC[C@H](C)C[C@@H]3C)O[C@H]21	ZINC000103012967	EE	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	ZINC000103056581	EE	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	ZINC000103056584	EE	Annotated	Anodyne	
O=S1(=O)[C@H]2C[C@H]3C=C[C@@]2(CN1Cc1cccc(C(F)(F)F)c1)O3	ZINC000103108953	EE	Annotated	Anodyne	 
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H]4OC[C@@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000103109406	EE	Annotated	Mild	 
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H]4OC[C@@](C)(CC[C@@H]1OC3=O)[C@H]42	ZINC000103109409	EE	Annotated	Mild	 
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H]4OC[C@@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000103109413	EE	Annotated	Mild	 
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H]4OC[C@@](C)(CC[C@@H]1OC3=O)[C@H]42	ZINC000103109417	EE	Annotated	Mild	 
CC(=N)/C(C#N)=C(\O)CSc1nnc(Cc2ccccc2F)n1N	ZINC000103109530	EE	Annotated	Reactive	 
CC(C)(C)OC(=O)N1O[C@H]2C[C@H]1[C@@H]1[C@@H]2N=NN1CCc1ccncc1	ZINC000103109584	EE	Annotated	Anodyne	 
O=C(O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)O)[C@H]1c1ccc(O)cc1	ZINC000103127427	EE	Annotated	Anodyne	
CC[C@@]12CCCN3C(=O)C[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@@]324	ZINC000103128679	EE	Annotated	Anodyne	 
C/C1=C/[C@]23O[C@H]2[C@H](C)C=C3C(=O)[C@@](C)(O)C(=O)CC(C)(C)/C=C/C1=O	ZINC000103146605	EE	Annotated	Mild	 
N#CC1=C(NC(=S)Nc2ccccc2)NC(=S)N2CCC[C@@H]12	ZINC000103152780	EE	Annotated	Reactive	 
N#CC1=C(NC(=S)Nc2ccccc2)NC(=S)N2CCC[C@H]12	ZINC000103152781	EE	Annotated	Reactive	 
C=CCOc1ccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)c(OC)c1	ZINC000103154546	EE	Annotated	Mild	 
O=C1[C@@H](Cl)[C@]2(C(=O)Nc3ccccc32)N1c1ccc([N+](=O)[O-])cc1	ZINC000103167063	EE	Annotated	Reactive	 
O=C1[C@@H](Cl)[C@@]2(C(=O)Nc3ccccc32)N1c1ccc([N+](=O)[O-])cc1	ZINC000103167065	EE	Annotated	Reactive	 
O=C1[C@H](Cl)[C@]2(C(=O)Nc3ccccc32)N1c1ccc([N+](=O)[O-])cc1	ZINC000103167067	EE	Annotated	Reactive	 
O=C1[C@H](Cl)[C@@]2(C(=O)Nc3ccccc32)N1c1ccc([N+](=O)[O-])cc1	ZINC000103167069	EE	Annotated	Reactive	 
Oc1ccc(C(=S)NNC(=S)Nc2ccc(F)cc2)c(O)c1	ZINC000103167870	EE	Annotated	Anodyne	 
CCc1cc(CC)c(C2C(=O)N3CCOCCN3C2=O)c(CC)c1	ZINC000103168558	EE	Annotated	Clean	 
N#Cc1cnn(-c2nc3ccccc3c(=O)n2-c2ccccc2)c1N	ZINC000103168780	EE	Annotated	Mild	 
C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1	ZINC000103172208	EE	Annotated	Mild	 
COc1ccc(-[n+]2noc(O)c2CNc2ccccc2[N+](=O)[O-])cc1	ZINC000103172350	EE	Annotated	Bother	 
CCO[C@@H]1Sc2nnc(CC)n2N=C1c1ccc([N+](=O)[O-])cc1	ZINC000103174229	EE	Annotated	Bother	 
CCO[C@H]1Sc2nnc(CC)n2N=C1c1ccc([N+](=O)[O-])cc1	ZINC000103174231	EE	Annotated	Bother	 
O=C1[C@@H](Cl)[C@]2(C(=O)Nc3ccccc32)N1c1ccccc1[N+](=O)[O-]	ZINC000103174356	EE	Annotated	Reactive	 
O=C1[C@@H](Cl)[C@@]2(C(=O)Nc3ccccc32)N1c1ccccc1[N+](=O)[O-]	ZINC000103174358	EE	Annotated	Reactive	 
O=C1[C@H](Cl)[C@]2(C(=O)Nc3ccccc32)N1c1ccccc1[N+](=O)[O-]	ZINC000103174359	EE	Annotated	Reactive	 
O=C1[C@H](Cl)[C@@]2(C(=O)Nc3ccccc32)N1c1ccccc1[N+](=O)[O-]	ZINC000103174361	EE	Annotated	Reactive	 
COc1ccccc1CCc1n[nH]c(=O)n1-c1ccccc1OC	ZINC000103175009	EE	Annotated	Anodyne	 
COc1ccc(CCc2n[nH]c(=O)n2-c2ccccc2OC)cc1	ZINC000103175020	EE	Annotated	Anodyne	 
O=c1cc(/C=C/c2cc(O)c(O)c(O)c2)oc2c(O)c(O)ccc12	ZINC000103175720	EE	Annotated	Clean	 
NCCCC(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O	ZINC000103178669	EE	Annotated	Anodyne	 
CCCOc1ccc(CN/C(C)=C(/C#N)C(=O)OCCOCC)cn1	ZINC000103180752	EE	Annotated	Reactive	 
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1snnc1C(F)(F)F	ZINC000103183166	EE	Annotated	Reactive	 
CN(C)c1ccc(/C=N/NC(=O)c2snnc2C(F)(F)F)cc1	ZINC000103183170	EE	Annotated	Reactive	 
CNC(=O)/C(=N/OC)c1cccc([N+](=O)[O-])c1Oc1ccccc1	ZINC000103184529	EE	Annotated	Mild	 
C[C@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O	ZINC000103185632	EE	Annotated	Anodyne	 
C[C@@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O	ZINC000103185643	EE	Annotated	Anodyne	 
Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=S)n2OCCO)c1	ZINC000103186230	EE	Annotated	Anodyne	 
CCc1cc(C)cc(CC)c1C1C(=O)N2CCC(C)(O)CCN2C1=O	ZINC000103192074	EE	Annotated	Clean	 
CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CCO[C@H](C)CN2C1=O	ZINC000103192091	EE	Annotated	Clean	 
CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CCO[C@H](C)CN2C1=O	ZINC000103192095	EE	Annotated	Clean	 
CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CCO[C@@H](C)CN2C1=O	ZINC000103192098	EE	Annotated	Clean	 
CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CCO[C@@H](C)CN2C1=O	ZINC000103192102	EE	Annotated	Clean	 
CNC(=O)/C(=N/OC)c1ccccc1Oc1cccc(OCC#N)c1	ZINC000103194495	EE	Annotated	Mild	 
CCOC(=O)Cc1csc(NC(=S)c2ccc(O)cc2O)n1	ZINC000103194532	EE	Annotated	Anodyne	 
COc1ccc(COC(=O)NNC(=S)c2ccc(O)cc2O)cc1	ZINC000103194639	EE	Annotated	Reactive	 
CNC(=O)/C(=N/OC)c1ccccc1Oc1ccccc1[N+](=O)[O-]	ZINC000103196038	EE	Annotated	Mild	 
CCOc1ccc(C(=O)NNC(=S)c2ccc(O)cc2O)cc1	ZINC000103196229	EE	Annotated	Reactive	 
CCc1nn(C)c(C(=O)NCc2ccc([S@@](C)=O)cc2)c1Cl	ZINC000103196440	EE	Annotated	Anodyne	 
CCc1nn(C)c(C(=O)NCc2ccc([S@](C)=O)cc2)c1Cl	ZINC000103196442	EE	Annotated	Anodyne	 
COc1ccccc1CCC(=O)NNC(=O)Nc1ccccc1OC	ZINC000103202968	EE	Annotated	Reactive	 
CCCCCCNC(=S)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000103203161	EE	Annotated	Mild	 
O=c1c2ccccc2nnn1Cc1nnc(Nc2ccccc2)s1	ZINC000103205509	EE	Annotated	Anodyne	 
Cc1cc(-c2ccccc2)n(C(=O)Cn2nnc3ccccc3c2=O)n1	ZINC000103206819	EE	Annotated	Anodyne	 
CCCCN(C)CC(=O)Nn1c(S)nnc1-c1ccc(OC)cc1	ZINC000103210541	EE	Annotated	Anodyne	 
CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc([N+](=O)[O-])cc1	ZINC000103211484	EE	Annotated	Bother	 
NC(=S)NNc1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000103213451	EE	Annotated	Bother	 
Cc1nnsc1C1=NN[C@H]2SC(C(Cl)(Cl)Cl)=NN12	ZINC000103215574	EE	Annotated	Anodyne	 
Cc1nnsc1C1=NN[C@@H]2SC(C(Cl)(Cl)Cl)=NN12	ZINC000103215577	EE	Annotated	Anodyne	 
Cc1nnsc1C1=NN[C@H]2SC(/C=C/c3ccccc3)=NN12	ZINC000103216864	EE	Annotated	Anodyne	 
Cc1nnsc1C1=NN[C@@H]2SC(/C=C/c3ccccc3)=NN12	ZINC000103216866	EE	Annotated	Anodyne	 
Cc1nn(-c2ccccc2)nc1-c1nnc(-c2snnc2C)o1	ZINC000103218682	EE	Annotated	Anodyne	 
CC1=NN(CC(=O)N/N=C/c2ccc(Cl)cc2Cl)C(=O)CC1	ZINC000103218764	EE	Annotated	Reactive	 
CC1=NN(CC(=O)N/N=C/c2ccc(C(F)(F)F)cc2)C(=O)CC1	ZINC000103220041	EE	Annotated	Reactive	 
CCCCN(C)CC(=O)Nn1c(S)nnc1-c1ccc(C)cc1	ZINC000103220741	EE	Annotated	Anodyne	 
COC(=O)c1cccc2nc3cc(C(=O)COC(C)=O)ccc3nc12	ZINC000103221362	EE	Annotated	Bother	 
COC(=O)c1cccc2nc3c(C(=O)COC(C)=O)cccc3nc12	ZINC000103223570	EE	Annotated	Bother	 
CCCN1C[C@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21	ZINC000103224170	EE	Annotated	Anodyne	
CCCN1C[C@@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21	ZINC000103224174	EE	Annotated	Anodyne	
N/C(=N\O)c1cccc(-c2cc(-c3cccc(/C(N)=N/O)c3)on2)c1	ZINC000103226118	EE	Annotated	Mild	 
N/C(=N\O)c1ccc(-c2cc(-c3cccc(/C(N)=N/O)c3)no2)cc1	ZINC000103226137	EE	Annotated	Mild	 
N/C(=N\O)c1ccc(-c2cc(-c3cccc(/C(N)=N/O)c3)on2)cc1	ZINC000103226161	EE	Annotated	Mild	 
N/C(=N\O)c1ccc(-c2cc(-c3ccc(/C(N)=N/O)cc3)on2)cc1	ZINC000103228004	EE	Annotated	Mild	 
N#CC(=C\c1cccs1)/C=C1\SC(=S)N(CC(=O)O)C1=O	ZINC000103229583	EE	Annotated	Reactive	 
CN(C)CCN1C(=O)c2cccc3c(-n4cccn4)ccc(c23)C1=O	ZINC000103230297	EE	Annotated	Anodyne	 
OC1C2CC3CC1CC(C2)C3(C#Cc1ccccc1)Cc1nnn[nH]1	ZINC000103230749	EE	Annotated	Mild	
C[C@H](O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	ZINC000103231528	EE	Annotated	Anodyne	 
C[C@@H](O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	ZINC000103231529	EE	Annotated	Anodyne	 
COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1OC	ZINC000103234347	EE	Annotated	Mild	 
CN1[C@H](C(=O)O)CS[C@@H]1c1csc(-c2ccc(O)cc2O)n1	ZINC000103234734	EE	Annotated	Anodyne	
CN1[C@H](c2csc(-c3ccc(O)cc3O)n2)SC[C@H]1C(=O)O	ZINC000103234737	EE	Annotated	Anodyne	
CN1[C@H](C(=O)O)CS[C@@H]1c1csc(-c2ccc(N)cc2O)n1	ZINC000103234745	EE	Annotated	Anodyne	
CN1[C@H](c2csc(-c3ccc(N)cc3O)n2)SC[C@H]1C(=O)O	ZINC000103234747	EE	Annotated	Anodyne	
COc1ccccc1CNC(=O)C1=NN(C)[C@@H]2[C@H]3[C@@H](C[C@@H]12)C3(C)C	ZINC000103234988	EE	Annotated	Anodyne	 
COc1ccccc1CNC(=O)C1=NN(C)[C@H]2[C@H]3[C@@H](C[C@@H]12)C3(C)C	ZINC000103234991	EE	Annotated	Anodyne	 
COc1ccccc1CNC(=O)C1=NN(C)[C@H]2[C@@H]1C[C@@H]1[C@H]2C1(C)C	ZINC000103234993	EE	Annotated	Anodyne	 
COc1ccccc1CNC(=O)C1=NN(C)[C@@H]2[C@@H]1C[C@@H]1[C@H]2C1(C)C	ZINC000103234995	EE	Annotated	Anodyne	 
O=C1C=C(NCCc2cc(F)c(O)c(F)c2)C(=O)c2ncccc21	ZINC000103235106	EE	Annotated	Mild	 
C/C=C/C(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000103235121	EE	Annotated	Clean	 
O=C(NOCc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3	ZINC000103236028	EE	Annotated	Anodyne	
O=C(NOCCc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3	ZINC000103236705	EE	Annotated	Anodyne	
CN(C)c1ccc(/C=N/NC(=O)CN2CCc3sccc3C2)cc1	ZINC000103239012	EE	Annotated	Reactive	 
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](O)OC[C@]234)[C@@H]1O	ZINC000103239252	EE	Annotated	Mild	
C[C@@H](O)CCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@@H](O)O1	ZINC000103239327	EE	Annotated	Anodyne	 
O=C(O)c1c(O)cc2c(c1O)[C@@H](O)O[C@@H](CCCCCCCO)C2	ZINC000103239329	EE	Annotated	Anodyne	 
Cn1c(N2CCO[C@H](c3ccccc3)C2)nc(-c2ccncc2)cc1=O	ZINC000103241144	EE	Annotated	Anodyne	
Cn1c(N2CCO[C@@H](c3ccccc3)C2)nc(-c2ccncc2)cc1=O	ZINC000103241146	EE	Annotated	Anodyne	
Cc1ccc(Nc2nc(N)nc(C(=O)NNc3ccccc3)n2)cc1	ZINC000103241505	EE	Annotated	Reactive	 
Nc1ccccc1-c1cnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2	ZINC000103241901	EE	Annotated	Anodyne	 
Cc1nc(NC(=S)Nc2ccc(F)cc2)sc1C(=O)NN	ZINC000103242848	EE	Annotated	Reactive	 
C[C@@H]1NC(c2ccc([N+](=O)[O-])cc2)=Nc2nc3ccccn3c2C1=O	ZINC000103245034	EE	Annotated	Bother	 
Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O	ZINC000103245670	EE	Annotated	Mild	 
Cn1c(NCC(=O)c2ccccc2F)nc(-c2ccncc2)cc1=O	ZINC000103245705	EE	Annotated	Anodyne	 
O=S(=O)(CCN1CCCC1)Cc1ccc(Br)cc1	ZINC000103249100	EE	Annotated	Anodyne	 
C[N+](C)(C)CCCS(=O)(=O)Cc1ccc(Br)cc1	ZINC000103249163	EE	Annotated	Bother	 
Cc1nc2ccc(C#C[C@](C)(O)CC3CC3)cc2n1-c1ncnc(N)n1	ZINC000103249632	EE	Annotated	Mild	
Cc1nc2ccc(C#C[C@@](C)(O)CC3CC3)cc2n1-c1ncnc(N)n1	ZINC000103249634	EE	Annotated	Mild	
CC(C)(C)n1nc(-c2ccc3oc(=O)ccc3c2)c(C(N)=O)c1N	ZINC000103252544	EE	Annotated	Anodyne	
O=C(NCc1ccc(F)cc1F)c1cc2ccccc2n(O)c1=O	ZINC000103253095	EE	Annotated	Anodyne	 
CCC(CC)C(=O)Nc1cc(NC(C)=O)c(N)cc1OCC(=O)O	ZINC000103253693	EE	Annotated	Anodyne	 
COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O	ZINC000103254128	EE	Annotated	Anodyne	 
CN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1	ZINC000103255773	EE	Annotated	Anodyne	
O=C1CC(=O)N(c2cn3c(-c4ccc(Cl)cc4)csc3n2)N1	ZINC000103259614	EE	Annotated	Clean	 
CC(C)N1CCC(Oc2ccc(C3=NNC(=O)[C@H]4C[C@H]34)cc2)CC1	ZINC000103260400	EE	Annotated	Anodyne	
CC(C)N1CCC(Oc2ccc(C3=NNC(=O)[C@@H]4C[C@H]34)cc2)CC1	ZINC000103260402	EE	Annotated	Anodyne	
CC(C)N1CCC(Oc2ccc(C3=NNC(=O)[C@H]4C[C@@H]34)cc2)CC1	ZINC000103260404	EE	Annotated	Anodyne	
CC(C)N1CCC(Oc2ccc(C3=NNC(=O)[C@@H]4C[C@@H]34)cc2)CC1	ZINC000103260405	EE	Annotated	Anodyne	
CNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F	ZINC000103260618	EE	Annotated	Anodyne	
O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/Cc2ccc(Cl)c1c2	ZINC000103260967	EE	Annotated	Anodyne	
Cc1c(-c2nn(C)c3nc(OCc4ccccn4)cnc23)cnn1C	ZINC000103262421	EE	Annotated	Anodyne	
CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12	ZINC000103262437	EE	Annotated	Anodyne	
O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccccc3)ccc2O1	ZINC000103262758	EE	Annotated	Anodyne	 
Cc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1	ZINC000103262760	EE	Annotated	Anodyne	 
N[C@H](C(=O)O)[C@H]1CC(O)=NN1Cc1ccc(-c2ccccc2)cc1	ZINC000103265519	EE	Annotated	Anodyne	 
N[C@H](C(=O)O)[C@@H]1CC(O)=NN1Cc1ccc(-c2ccccc2)cc1	ZINC000103265542	EE	Annotated	Anodyne	 
CCNc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1	ZINC000103268195	EE	Annotated	Anodyne	 
CSCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	ZINC000103268994	EE	Annotated	Anodyne	 
C=CCCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	ZINC000103269016	EE	Annotated	Mild	 
c1ccc(-c2nnc3c4ccccc4c(N4CCNCC4)nn23)cc1	ZINC000103269852	EE	Annotated	Anodyne	 
CC[C@@H](C)N1CC(=O)/C(=C(/O)c2cc(OC)c(OC)cc2OC)C1=O	ZINC000103272110	EE	Annotated	Mild	 
CC[C@H](C)N1CC(=O)/C(=C(/O)c2cc(OC)c(OC)cc2OC)C1=O	ZINC000103272113	EE	Annotated	Mild	 
COC(=O)N1CCC2(CC1)C[C@@](O)(C#Cc1cccc(C)c1)CO2	ZINC000103273452	EE	Annotated	Mild	
COC(=O)N1CCC2(CC1)C[C@](O)(C#Cc1cccc(C)c1)CO2	ZINC000103273454	EE	Annotated	Mild	
CCN(CC)CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1	ZINC000103273841	EE	Annotated	Anodyne	
O=C1C(Nc2ccc([N+](=O)[O-])cc2)=C(Cl)C(=O)c2ncncc21	ZINC000103274478	EE	Annotated	Mild	 
N#CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)C2=C[C@@H](Cl)C=C21	ZINC000103274842	EE	Annotated	Reactive	 
N#CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)C2=C[C@H](Cl)C=C21	ZINC000103274843	EE	Annotated	Reactive	 
COCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1	ZINC000103275193	EE	Annotated	Bother	 
O=c1oc2ccccc2n1Cc1cn(-c2cccc([N+](=O)[O-])c2)nn1	ZINC000103275514	EE	Annotated	Bother	 
Cc1ccc(N2CC(=O)N(C)c3c(C#N)c4n(c3C2=O)CCC4)cc1	ZINC000103276957	EE	Annotated	Mild	 
Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cccc([N+](=O)[O-])c2O)o1	ZINC000103278124	EE	Annotated	Bother	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4(C)C)[C@@H](O)[C@H]23)OC1=O	ZINC000103279087	EE	Annotated	Anodyne	
CNC[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C(C)C)c3c2)C1	ZINC000103280583	EE	Annotated	Anodyne	 
CNC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C(C)C)c3c2)C1	ZINC000103280586	EE	Annotated	Anodyne	 
O=C(O)/C=C/c1ccc2c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000103281670	EE	Annotated	Clean	
O=C(O)/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2	ZINC000103281673	EE	Annotated	Clean	
Nc1ccc2c(-c3ccccc3)cc(CCN3CCNCC3)nc2n1	ZINC000103281843	EE	Annotated	Anodyne	 
Oc1ccc2c(-c3ccccc3)cc(CCN3CCNCC3)nc2n1	ZINC000103281852	EE	Annotated	Anodyne	 
C[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)CCN1	ZINC000103282147	EE	Annotated	Anodyne	 
C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)CCN1	ZINC000103282149	EE	Annotated	Anodyne	 
CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3CCN[C@H](C)C3)cc21	ZINC000103282251	EE	Annotated	Anodyne	 
CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3CCN[C@@H](C)C3)cc21	ZINC000103282254	EE	Annotated	Anodyne	 
CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3C[C@H](C)N[C@H](C)C3)cc21	ZINC000103282258	EE	Annotated	Anodyne	 
CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3C[C@H](C)N[C@@H](C)C3)cc21	ZINC000103282260	EE	Annotated	Anodyne	 
CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3C[C@@H](C)N[C@H](C)C3)cc21	ZINC000103282262	EE	Annotated	Anodyne	 
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C(C)C)c3c2)CC1	ZINC000103282264	EE	Annotated	Anodyne	 
CNC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1	ZINC000103282736	EE	Annotated	Anodyne	 
CNC[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1	ZINC000103282738	EE	Annotated	Anodyne	 
C[C@]1(CN)CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1	ZINC000103284830	EE	Annotated	Anodyne	 
C[C@@]1(CN)CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1	ZINC000103284833	EE	Annotated	Anodyne	 
O=C1CCCC2=C1[C@@H](c1cc3ccccc3[nH]c1=O)NC(=S)N2	ZINC000103285161	EE	Annotated	Mild	 
O=C1CCCC2=C1[C@H](c1cc3ccccc3[nH]c1=O)NC(=S)N2	ZINC000103285164	EE	Annotated	Mild	 
Cc1ccc2[nH]c(=O)c([C@H]3NC(=S)NC4=C3C(=O)CCC4)cc2c1	ZINC000103285167	EE	Annotated	Mild	 
Cc1ccc2[nH]c(=O)c([C@@H]3NC(=S)NC4=C3C(=O)CCC4)cc2c1	ZINC000103285171	EE	Annotated	Mild	 
Cc1cc(C)nc(N2N=C(C(F)(F)F)C[C@@]2(O)C(F)(F)F)n1	ZINC000103285620	EE	Annotated	Anodyne	 
C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@H]3[C@@]1(C)CCc1ccoc1	ZINC000103289338	EE	Annotated	Anodyne	 
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\NC(=O)CC#N	ZINC000103289657	EE	Annotated	Reactive	 
C[C@@]12CCCC(/C=N/NC(=O)CC#N)=C1C(=O)O[C@H]2c1ccoc1	ZINC000103289733	EE	Annotated	Reactive	 
Cc1cc(=O)n(C(=O)c2ccccc2I)o1	ZINC000103289965	EE	Annotated	Anodyne	 
N=c1sc([N+](=O)[O-])c2n1CCN2Cc1ccc(C(F)(F)F)nc1	ZINC000103292436	EE	Annotated	Bother	 
Cc1cccc(C#C[C@@]2(O)C[C@@H]3CC[C@H](C2)N3/C(=N/C#N)N(C)C)c1	ZINC000103293054	EE	Annotated	Mild	
COc1c2c(c(O)c3c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C3=O)OCO2	ZINC000103296514	EE	Annotated	Mild	 
O=C(NC/C=C/c1cnc2ncccn12)c1cc(Br)c[nH]1	ZINC000103298094	EE	Annotated	Anodyne	 
N#Cc1cccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)c1	ZINC000103303683	EE	Annotated	Mild	 
CCc1cnn2c(O)cc(Cn3nc(C)c4ccccc4c3=O)nc12	ZINC000103525011	EE	Annotated	Anodyne	 
CCO/C(O)=C1/C(C)=Nc2nc(N)nn2[C@H]1c1ccccc1OC	ZINC000103538581	EE	Annotated	Anodyne	 
CCO/C(O)=C1/C(C)=Nc2nc(N)nn2[C@@H]1c1ccccc1OC	ZINC000103538587	EE	Annotated	Anodyne	 
COCC1=Nc2ncnn2[C@H](c2ccc(OC)cc2)/C1=C(/O)OC	ZINC000103539076	EE	Annotated	Anodyne	 
COCC1=Nc2ncnn2[C@@H](c2ccc(OC)cc2)/C1=C(/O)OC	ZINC000103539081	EE	Annotated	Anodyne	 
C=CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cccc(OC)c1	ZINC000103539581	EE	Annotated	Mild	 
C=CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cccc(OC)c1	ZINC000103539585	EE	Annotated	Mild	 
O=C(O)C[C@@H]1C(O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000103540105	EE	Annotated	Clean	in-vitro biogenic
CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(OC)c(O)c1	ZINC000103542987	EE	Annotated	Anodyne	 
CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(OC)c(O)c1	ZINC000103542990	EE	Annotated	Anodyne	 
CC(=O)OCC1=C2CC/C=C/C[C@H](OC(C)=O)/C(C)=C/[C@H]2OC1=O	ZINC000103548007	EE	Annotated	Anodyne	in-vitro biogenic
CC1=NC(I)=N[C@@H]1I	ZINC000103549530	EE	Annotated	Reactive	 
CC1=NC(I)=N[C@H]1I	ZINC000103549534	EE	Annotated	Reactive	 
C[C@@]12C=C[C@]3(CC[C@@H]4[C@@]5(CO[C@](O)([C@H](O)C5)[C@@]4(C)CO)[C@H]3CC1)C2	ZINC000103554684	EE	Annotated	Anodyne	in-vitro biogenic
CC1=C(C(=O)O)C(=O)C[C@@H]2CCC[C@@]3(C(=O)Nc4ccccc43)N12	ZINC000103558964	EE	Annotated	Mild	in-vitro biogenic
C/C=C1\CN2[C@@H]3C[C@]45C(=O)[C@@H]3[C@@H]1C[C@@H]2[C@@H]4N(C)c1c(OC)cccc15	ZINC000103567193	EE	Annotated	Anodyne	in-vitro biogenic
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C(=O)CC1=CCOC1=O	ZINC000103579661	EE	Annotated	Mild	in-vitro biogenic
C/C=C1/CN2C(=O)[C@]3(c4ccccc4NOC)C[C@H]2[C@@H]2CO[C@H]3C[C@H]12	ZINC000103581052	EE	Annotated	Anodyne	in-vitro biogenic
C=C[C@@]12C[N+](C)([O-])[C@H]3[C@H]4CO[C@H](C[C@@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32	ZINC000103581062	EE	Annotated	Mild	in-vitro biogenic
COC1=C(O)Cc2oc(-c3ccc(OC)cc3)c(OC)c(=O)c2[C@H]1O	ZINC000103583678	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@H]2C[C@H]1[C@@H]5C(=O)OC	ZINC000103585114	EE	Annotated	Anodyne	in-vitro biogenic
CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CC=C[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@@]213	ZINC000103585219	EE	Annotated	Anodyne	in-vitro biogenic
Cc1nn(CCO)cc1-c1nc2c[nH]n([C@@H](C)c3ccccc3)c-2n1	ZINC000103586445	EE	Annotated	Anodyne	 
Cc1nn(CCO)cc1-c1nc2c[nH]n([C@H](C)c3ccccc3)c-2n1	ZINC000103586451	EE	Annotated	Anodyne	 
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C	ZINC000103586676	EE	Annotated	Mild	in-vitro biogenic
COC(=O)[C@@H]1C[C@]23C=CCN4C[C@H]([C@H]2C)[C@]2(c5ccccc5N[C@@H]12)[C@H]43	ZINC000103587369	EE	Annotated	Anodyne	in-vitro biogenic
Cc1nn(CCO)c(C)c1-c1nc2c(C)[nH]n(-c3ccccc3)c-2n1	ZINC000103594001	EE	Annotated	Anodyne	 
O=[N+]([O-])c1cc(OCc2ccccc2)cc(S(=O)(=O)Cl)n1	ZINC000103605065	EE	Annotated	Unstable	 
O=[N+]([O-])c1cc(OCc2ccccc2)nc(S(=O)(=O)Cl)c1	ZINC000103605428	EE	Annotated	Unstable	 
O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OCc2ccccc2)n1	ZINC000103605734	EE	Annotated	Unstable	 
CC(C)(C)OC(=O)N1CCc2cc(S(=O)(=O)Cl)cnc2C1	ZINC000103610600	EE	Annotated	Unstable	 
CO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000103639346	EE	Annotated	Anodyne	 
CO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(OC)c(OC)c1	ZINC000103639351	EE	Annotated	Anodyne	 
CCn1c2c(c(O)nc1=O)[C@H](c1cccc(F)c1)C1=C(O)OCC1=N2	ZINC000103644789	EE	Annotated	Anodyne	 
CCn1c2c(c(O)nc1=O)[C@@H](c1cccc(F)c1)C1=C(O)OCC1=N2	ZINC000103644793	EE	Annotated	Anodyne	 
CCn1c2c(c(O)nc1=O)[C@H](c1ccc(C)cc1)C1=C(O)OCC1=N2	ZINC000103663639	EE	Annotated	Anodyne	 
CCn1c2c(c(O)nc1=O)[C@@H](c1ccc(C)cc1)C1=C(O)OCC1=N2	ZINC000103663645	EE	Annotated	Anodyne	 
C/N=c1\c(NS(=O)(=O)c2c(C)noc2C)c(O)oc2ccccc12	ZINC000103673504	EE	Annotated	Anodyne	 
CN(Cc1ccco1)C(=O)Cn1[nH]cc2c3ccccc3nc-2c1=O	ZINC000103711191	EE	Annotated	Anodyne	 
C[C@H]1C[C@@H](C)CN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)C1	ZINC000103711244	EE	Annotated	Anodyne	 
C[C@H]1C[C@H](C)CN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)C1	ZINC000103711249	EE	Annotated	Anodyne	 
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)C1	ZINC000103711252	EE	Annotated	Anodyne	 
O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)NCCc1ccccc1	ZINC000103711279	EE	Annotated	Anodyne	 
COc1ccc(N/N=C2/C(=O)ON=C2c2ccc(OC)cc2)cc1	ZINC000103749901	EE	Annotated	Mild	 
CCOC(=O)c1ccc(OC2=CNN/C2=C2\C=CC(=O)C=C2O)cc1	ZINC000103757061	EE	Annotated	Mild	 
CC1=NN(c2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1F	ZINC000103767887	EE	Annotated	Reactive	 
CC1=Nc2ccccc2/C1=C/NNC(=O)CNC(=O)Cc1ccccc1	ZINC000103768070	EE	Annotated	Reactive	 
Cc1ccc2nc3c(=O)n(CC(=O)NCc4ccco4)[nH]cc-3c2c1	ZINC000103815706	EE	Annotated	Anodyne	 
CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1	ZINC000103835579	EE	Annotated	Anodyne	 
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000103836617	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000103836622	EE	Annotated	Mild	in-man
CCOc1ccc2c(c1)=C(c1ccc(C)o1)NN=C(c1ccncc1)N=2	ZINC000103840178	EE	Annotated	Anodyne	 
CCc1ccc2c(c1)=C(c1cccs1)NN=C(c1cccnc1)N=2	ZINC000103840197	EE	Annotated	Anodyne	 
CCOC(=O)CSc1nc2n(-c3ccc(C)cc3)[nH]cc-2c(=O)n1	ZINC000103853444	EE	Annotated	Anodyne	 
CCc1ccc2c(c1)=C(c1ccncc1)NN=C(c1ccccc1)N=2	ZINC000103853661	EE	Annotated	Anodyne	 
COC(=O)c1cc(N/N=C2\SC(=N)N=C2C)cc(C(=O)OC)c1	ZINC000103863049	EE	Annotated	Mild	 
CC1=NC=C(CO)/C(=C/NNc2c(F)c(F)c(F)c(F)c2F)C1=O	ZINC000103864831	EE	Annotated	Mild	 
C=CCn1c(O)cc(=O)nc1SCC(=O)Nc1ccccc1C	ZINC000103870525	EE	Annotated	Mild	 
C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]12C	ZINC000103885170	EE	Annotated	Anodyne	 
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1	ZINC000103889707	EE	Annotated	Bother	
O=c1nc(CSc2ncccn2)nc2n(-c3ccccc3)[nH]cc1-2	ZINC000103893018	EE	Annotated	Anodyne	 
CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1	ZINC000103898970	EE	Annotated	Anodyne	 
O=C(CSc1nc(=O)cc(O)n1-c1ccccc1)N1CCCCC1	ZINC000103901150	EE	Annotated	Anodyne	 
CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O	ZINC000103907514	EE	Annotated	Anodyne	 
C=CCN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21	ZINC000103914824	EE	Annotated	Reactive	 
CC1=C/C(=C2/C=C(C(=O)NCc3ccc(C)cc3)NN2)C(=O)C(C)=C1	ZINC000103917387	EE	Annotated	Mild	 
CCC1=C/C(=C2/NC(N)=NC=C2c2csc(C)n2)C(=O)C=C1OC	ZINC000103917593	EE	Annotated	Mild	 
COC1=CC(=O)/C(=C2\N=C(N)NC(C)=C2c2ccc(OC)cc2)C=C1	ZINC000103918428	EE	Annotated	Mild	 
COc1cc(-c2cc3nc(C)c(C)c(=O)n3[nH]2)cc(OC)c1OC	ZINC000103947582	EE	Annotated	Anodyne	 
O=S(=O)(/N=C(/c1ccccc1F)N1CCOCC1)c1ccccc1	ZINC000103961769	EE	Annotated	Mild	 
Cn1ccnc1SCc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1	ZINC000103965584	EE	Annotated	Anodyne	 
O=C1C(Br)=CC(Br)=C/C1=C\Nc1cn[nH]n1	ZINC000103979741	EE	Annotated	Mild	 
CCc1ccc(OCC(=O)NN/C(C)=C2\C=CC(=O)C=C2O)cc1	ZINC000103980702	EE	Annotated	Reactive	 
N#C/C(C1=NC(=O)c2ccccc21)=C1/Nc2ccccc2N1CCO	ZINC000103980731	EE	Annotated	Reactive	 
O=C1C=CC=C/C1=C1/C[C@H](C(=O)Nc2cc(Cl)ccc2O)ON1	ZINC000104000989	EE	Annotated	Mild	 
O=C1C=CC=C/C1=C1/C[C@@H](C(=O)Nc2cc(Cl)ccc2O)ON1	ZINC000104000994	EE	Annotated	Mild	 
COC1=C(OC)C(=O)/C(=C2\NC=NC=C2c2csc(C)n2)C=C1	ZINC000104002341	EE	Annotated	Mild	 
CCOC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccc(OC)cc2)C=C1	ZINC000104003694	EE	Annotated	Mild	 
CC1=Nc2ccccc2/C1=C/NNC(=O)CNC(=O)c1cccs1	ZINC000104004439	EE	Annotated	Reactive	 
O=C1C=CC(O)=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	ZINC000104005499	EE	Annotated	Mild	 
O=C1C=CC(O)=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	ZINC000104005503	EE	Annotated	Mild	 
O=C1C=CC(O)=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	ZINC000104005506	EE	Annotated	Mild	 
O=C1C=CC(O)=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	ZINC000104005511	EE	Annotated	Mild	 
COC1=CC(=O)/C(=C(\C)NNC(=S)NCCc2ccccc2)C=C1	ZINC000104005946	EE	Annotated	Mild	 
CC1=Nc2ccccc2/C1=C/NNC(=O)CNC(=O)c1ccccc1	ZINC000104007061	EE	Annotated	Reactive	 
COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CO)cc1	ZINC000104007824	EE	Annotated	Mild	 
COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CO)cc1	ZINC000104007828	EE	Annotated	Mild	 
O=C(O)CSC1=NN/C(=C2/C=CC=CC2=O)N1Cc1ccccc1	ZINC000104008735	EE	Annotated	Mild	 
CC1=CC2=c3cc(C)cc(C)c3=N[C@@H](c3ccc4c(c3)OCO4)N2N1	ZINC000104008915	EE	Annotated	Anodyne	 
CC1=CC2=c3cc(C)cc(C)c3=N[C@H](c3ccc4c(c3)OCO4)N2N1	ZINC000104008920	EE	Annotated	Anodyne	 
CC1=CC2=c3ccccc3=N[C@H](c3cn(-c4ccccc4)nc3C)N2N1	ZINC000104008932	EE	Annotated	Anodyne	 
CC1=CC2=c3ccccc3=N[C@@H](c3cn(-c4ccccc4)nc3C)N2N1	ZINC000104008938	EE	Annotated	Anodyne	 
CC(C)NC(=O)C1=CC2=N[C@H](c3ccco3)C[C@H](C(F)(F)F)N2N1	ZINC000104009521	EE	Annotated	Anodyne	 
CC(C)NC(=O)C1=CC2=N[C@@H](c3ccco3)C[C@H](C(F)(F)F)N2N1	ZINC000104009528	EE	Annotated	Anodyne	 
CC(C)NC(=O)C1=CC2=N[C@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1	ZINC000104009532	EE	Annotated	Anodyne	 
CC(C)NC(=O)C1=CC2=N[C@@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1	ZINC000104009536	EE	Annotated	Anodyne	 
O=C1C=Cc2ccccc2/C1=C/NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	ZINC000104011812	EE	Annotated	Mild	 
COC1=C/C(=N/Nc2ccc(Br)cc2)C=C(C=O)C1=O	ZINC000104011921	EE	Annotated	Reactive	 
CCOC(=O)C1=CC2=N[C@H](C)C[C@H](C(F)(F)C(F)(F)F)N2N1	ZINC000104012978	EE	Annotated	Anodyne	 
CCOC(=O)C1=CC2=N[C@@H](C)C[C@H](C(F)(F)C(F)(F)F)N2N1	ZINC000104012984	EE	Annotated	Anodyne	 
CCOC(=O)C1=CC2=N[C@H](C)C[C@@H](C(F)(F)C(F)(F)F)N2N1	ZINC000104012988	EE	Annotated	Anodyne	 
CCOC(=O)C1=CC2=N[C@@H](C)C[C@@H](C(F)(F)C(F)(F)F)N2N1	ZINC000104012994	EE	Annotated	Anodyne	 
O=C1Nc2ccccc2[C@]12N=c1ccccc1=C1Nc3ccccc3N12	ZINC000104013594	EE	Annotated	Anodyne	 
O=C1Nc2ccccc2[C@@]12N=c1ccccc1=C1Nc3ccccc3N12	ZINC000104013599	EE	Annotated	Anodyne	 
COc1ccc(C(=O)C2=CNN/C2=C2\C=C(Cl)C=CC2=O)cc1	ZINC000104015514	EE	Annotated	Mild	 
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N/C=C1\C=Nc2ccccc21	ZINC000104015822	EE	Annotated	Anodyne	 
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N/C=C1\C=Nc2ccccc21	ZINC000104015830	EE	Annotated	Anodyne	 
CO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cc(OC)ccc1OC	ZINC000104017177	EE	Annotated	Anodyne	
CO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cc(OC)ccc1OC	ZINC000104017184	EE	Annotated	Anodyne	
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	ZINC000104017598	EE	Annotated	Mild	 
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	ZINC000104017605	EE	Annotated	Mild	 
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	ZINC000104017610	EE	Annotated	Mild	 
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	ZINC000104017616	EE	Annotated	Mild	 
COC1=CC(=O)/C(=C2/C=C(c3ccc(OC)c(OC)c3)NN2)C=C1	ZINC000104026104	EE	Annotated	Mild	 
CN1C(SCC(=O)c2ccccc2)=NNC1=C1C=CC(=O)C=C1	ZINC000104026162	EE	Annotated	Mild	 
COc1cc(C2=CC(=C3C=CC(=O)C=C3)NC(N)=C2C#N)ccc1O	ZINC000104026211	EE	Annotated	Reactive	 
O=C1C=CC(=C2NN=C(SCC(=O)Nc3ccccc3)O2)C=C1	ZINC000104026242	EE	Annotated	Mild	 
CCOc1ccc([C@@H]2/C(=C(\O)OC)C(C)=Nc3nnnn32)cc1OC	ZINC000104026428	EE	Annotated	Anodyne	
CCOc1ccc([C@H]2/C(=C(\O)OC)C(C)=Nc3nnnn32)cc1OC	ZINC000104026437	EE	Annotated	Anodyne	
CCOc1ccccc1OC1=CNN/C1=C1\C=CC(OC)=CC1=O	ZINC000104028408	EE	Annotated	Mild	 
COC1=CC(=O)/C(=C2\NNC(C)=C2c2ccc(OC)c(OC)c2)C=C1	ZINC000104028581	EE	Annotated	Mild	 
CCOC1=CC(=O)/C(=C2\NNC=C2Oc2ccccc2OC)C=C1	ZINC000104028600	EE	Annotated	Mild	 
CCOC1=CC(=O)/C(=C2\NNC=C2c2ccc(OC)c(OC)c2)C=C1	ZINC000104028917	EE	Annotated	Mild	 
CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(C(=O)O)cc1	ZINC000104031443	EE	Annotated	Anodyne	
CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(C(=O)O)cc1	ZINC000104031448	EE	Annotated	Anodyne	
CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(O)c([N+](=O)[O-])c1	ZINC000104031622	EE	Annotated	Bother	
CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	ZINC000104031628	EE	Annotated	Bother	
COc1ccc([N+](=O)[O-])cc1[C@@H]1NN/C(=C2/C=CC=CC2=O)S1	ZINC000104034514	EE	Annotated	Mild	 
COc1ccc([N+](=O)[O-])cc1[C@H]1NN/C(=C2/C=CC=CC2=O)S1	ZINC000104034519	EE	Annotated	Mild	 
CCCCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O	ZINC000104070529	EE	Annotated	Anodyne	
CCCCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O	ZINC000104070533	EE	Annotated	Anodyne	
CCCCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	ZINC000104070537	EE	Annotated	Anodyne	
CCCCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O	ZINC000104070539	EE	Annotated	Anodyne	
CC[C@H](Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)C(=O)OC	ZINC000104187520	EE	Annotated	Anodyne	 
CC[C@@H](Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)C(=O)OC	ZINC000104187523	EE	Annotated	Anodyne	 
COC(=O)[C@H](C)Sc1nc2n(-c3ccc(C)cc3)[nH]cc-2c(=O)n1	ZINC000104199382	EE	Annotated	Anodyne	 
COC(=O)[C@@H](C)Sc1nc2n(-c3ccc(C)cc3)[nH]cc-2c(=O)n1	ZINC000104199385	EE	Annotated	Anodyne	 
CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1	ZINC000104234496	EE	Annotated	Anodyne	 
O=C1[C@@H]2[C@@H](c3ccccc3)N3CCCN3[C@H]2C(=O)N1c1ccccc1	ZINC000104243913	EE	Annotated	Anodyne	 
CC(=O)Oc1cccc2c1C(=O)[C@@H]1CC=C[C@@H](OC(C)=O)[C@H]1C2=O	ZINC000104289480	EE	Annotated	Clean	 
CC(=O)Oc1cccc2c1C(=O)[C@@H]1CC=C[C@H](OC(C)=O)[C@H]1C2=O	ZINC000104289486	EE	Annotated	Clean	 
CC(=O)Oc1cccc2c1C(=O)[C@H]1CC=C[C@@H](OC(C)=O)[C@H]1C2=O	ZINC000104289491	EE	Annotated	Clean	
CC(=O)Oc1cccc2c1C(=O)[C@H]1CC=C[C@H](OC(C)=O)[C@H]1C2=O	ZINC000104289494	EE	Annotated	Clean	
Cc1nc2nc[nH]n2c(=O)c1NC(=O)c1cccc(OCC(C)C)c1	ZINC000104294196	EE	Annotated	Anodyne	 
O=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1Cc1ccccc1	ZINC000104305179	EE	Annotated	Anodyne	 
CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)C3=O	ZINC000104305191	EE	Annotated	Anodyne	 
O=C1[C@H]2[C@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C12CC2	ZINC000104320841	EE	Annotated	Mild	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000104359181	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000104359187	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)O	ZINC000104365527	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O	ZINC000104365536	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C[C@@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000104365792	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000104365798	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@@]31OC2=O	ZINC000104365806	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@H]1[C@]32CCC[C@@]1(C)C(=O)O2	ZINC000104365810	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000104365882	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000104365889	EE	Annotated	Mild	in-man
Cc1cccc(CN2CCN(Cc3cccc(O)c3)C[C@H]2CCO)n1	ZINC000104368471	EE	Annotated	Anodyne	 
C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000104370901	EE	Annotated	Anodyne	in-man
C[C@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000104370905	EE	Annotated	Anodyne	in-man
C[C@@]12C[C@@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000104370910	EE	Annotated	Anodyne	in-man
C[C@]12C[C@@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000104370913	EE	Annotated	Anodyne	in-man
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@]13COC2=O	ZINC000104371547	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@@H]3[C@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O)[C@@]3(C2)[C@H]1O	ZINC000104371550	EE	Annotated	Mild	in-man
CC(C)CN1CCN(Cc2cccn2-c2ccccn2)C[C@H]1CCO	ZINC000104371632	EE	Annotated	Anodyne	 
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000104374175	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000104374179	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC=C2[C@@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000104377876	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC=C2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000104377881	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@]23C)[C@H]1C	ZINC000104382316	EE	Annotated	Mild	in-man
CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccccc4CC)C(=O)[C@@H]13)O2	ZINC000104404612	EE	Annotated	Anodyne	 
CC[C@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000104408696	EE	Annotated	Anodyne	
CC(C)N1CCN(C2CCN(c3ccccc3)CC2)C[C@H]1CCO	ZINC000104463931	EE	Annotated	Anodyne	 
CCOc1ccccc1CN1CCN(Cc2ccon2)C[C@H]1CCO	ZINC000104474912	EE	Annotated	Anodyne	 
CC(C)CCN1CCN(Cc2cccc3nonc23)C[C@H]1CCO	ZINC000104478117	EE	Annotated	Anodyne	 
Cc1ccccc1CN1CCN(Cc2cccnc2)C[C@H]1CCO	ZINC000104516274	EE	Annotated	Anodyne	 
CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1CCO	ZINC000104549695	EE	Annotated	Anodyne	 
O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@H]2C(=O)N1CNc1ccc(Cl)c(Cl)c1	ZINC000104649537	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=C[C@]14O[C@H]4CN3CCC2	ZINC000104740307	EE	Annotated	Anodyne	 
COc1ccc2c3c1O[C@@H]1C(OC)(OC)C[C@@]4(C=C2)CN(C)CC[C@]314	ZINC000105511913	EE	Annotated	Anodyne	 
C=C[C@]1(C)C=C2[C@@H](O)[C@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1	ZINC000105556116	EE	Annotated	Mild	 
O=C1O/C(=C\c2ccc(O)c(O)c2)C(=O)C(c2ccc(O)cc2)=C1O	ZINC000105563916	EE	Annotated	Mild	 
C/C(N)=C1/C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	ZINC000105565808	EE	Annotated	Mild	 
CC1(C)CN(C[C@H](O)C(C)(C)C)C(=O)CN(C(=O)c2ccccc2)C1	ZINC000105847909	EE	Annotated	Anodyne	 
CC1(C)CN(C[C@@H](O)C(C)(C)C)C(=O)CN(C(=O)c2ccccc2)C1	ZINC000105847914	EE	Annotated	Anodyne	 
CCC[C@H](O)CN1CC(C)(C)CN(C(=O)c2ccccc2)CC1=O	ZINC000105847923	EE	Annotated	Anodyne	 
CCC[C@@H](O)CN1CC(C)(C)CN(C(=O)c2ccccc2)CC1=O	ZINC000105847925	EE	Annotated	Anodyne	 
CC(C)(O)CN1CC(C)(C)CN(C(=O)CCc2ccccc2)CC1=O	ZINC000105847961	EE	Annotated	Anodyne	 
C/C(=N\N=C1C(=C\N(C)C)/C(=O)NC(=O)N/1C)c1ccc(Cl)cc1	ZINC000106439955	EE	Annotated	Mild	
CCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1	ZINC000107205689	EE	Annotated	Anodyne	 
COCCCN1C(=O)C(=O)[C@@H](C(=O)c2ccco2)[C@H]1c1ccccc1	ZINC000110810925	EE	Annotated	Anodyne	
COCCCN1C(=O)C(=O)[C@H](C(=O)c2ccco2)[C@@H]1c1ccccc1	ZINC000110810931	EE	Annotated	Anodyne	
CC1=C(C(=O)O)C(=O)C[C@H]2CCC[C@]3(C(=O)Nc4ccccc43)N12	ZINC000111955814	EE	Annotated	Mild	
COC1=C(O)Cc2oc(-c3ccc(OC)cc3)c(OC)c(=O)c2[C@@H]1O	ZINC000111958886	EE	Annotated	Anodyne	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCN)ccc12	ZINC000113277333	EE	Annotated	Anodyne	 
CC[C@@H](C)C(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2	ZINC000113369545	EE	Annotated	Anodyne	
CC(C)C(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2	ZINC000113370127	EE	Annotated	Anodyne	
CC(C)CC(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2	ZINC000113379604	EE	Annotated	Anodyne	
CCN(C)c1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	ZINC000113412500	EE	Annotated	Mild	
CCN(C)c1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	ZINC000113412503	EE	Annotated	Mild	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC3)n2)cc1	ZINC000113413970	EE	Annotated	Mild	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC3)n2)cc1	ZINC000113413973	EE	Annotated	Mild	
C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@]1(C)[C@@]21CO1	ZINC000113418696	EE	Annotated	Anodyne	
Cc1cc(CO)n2nc(CCc3nc(-c4ccccc4)cn3C)nc2n1	ZINC000113420730	EE	Annotated	Anodyne	 
COc1cc(-c2cnc3ccc(N4CCOC4=O)cn23)cnc1OC	ZINC000113757222	EE	Annotated	Anodyne	
NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cccc(F)c3)nc12	ZINC000113880952	EE	Annotated	Anodyne	
COc1ccc([C@H]2C(=O)NC(=O)N2c2ccc3[nH]cnc3c2)cc1O	ZINC000113894435	EE	Annotated	Anodyne	 
COc1ccc([C@@H]2C(=O)NC(=O)N2c2ccc3[nH]cnc3c2)cc1O	ZINC000113894439	EE	Annotated	Anodyne	 
CC(C)(C)c1ccccc1N1CCN(C(=O)C2(C(=O)O)CC2)CC1	ZINC000114273669	EE	Annotated	Anodyne	
CNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1	ZINC000114343430	EE	Annotated	Anodyne	
CNC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1	ZINC000114343432	EE	Annotated	Anodyne	
NC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Cl)c1	ZINC000114345945	EE	Annotated	Anodyne	
NC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Cl)c1	ZINC000114345946	EE	Annotated	Anodyne	
NC(=O)c1cccc2c(N3CCc4ccc([N+](=O)[O-])cc4C3)ncnc12	ZINC000114346084	EE	Annotated	Bother	
CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1	ZINC000114346727	EE	Annotated	Anodyne	
COc1cc2sc(-c3c(NCCCO)n[nH]c3N)nc2cc1F	ZINC000114397777	EE	Annotated	Anodyne	
Cc1n[nH]c(N)c1-c1nc2ccc(CN3CCN(C)CC3)cc2s1	ZINC000114398243	EE	Annotated	Anodyne	
CCNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1	ZINC000114399158	EE	Annotated	Anodyne	
Cc1n[nH]c(N)c1-c1nc2ccc(CN3CCOCC3)cc2s1	ZINC000114400331	EE	Annotated	Anodyne	
Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O	ZINC000114418386	EE	Annotated	Anodyne	 
COc1ccc2oc(N3CCNC[C@H]3COc3cccnc3)nc2c1	ZINC000114573490	EE	Annotated	Anodyne	
COc1ccc2oc(N3CCNC[C@@H]3COc3cccnc3)nc2c1	ZINC000114573492	EE	Annotated	Anodyne	
COc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)oc2c1	ZINC000114575024	EE	Annotated	Anodyne	
COc1ccc2nc(N3CCNC[C@H]3COc3cccnc3)oc2c1	ZINC000114575026	EE	Annotated	Anodyne	
C#C/C=C/C[C@H]1O[C@@H]2C[C@H]1O[C@H](CC)[C@@H](Br)C[C@H]2O	ZINC000114629754	EE	Annotated	Reactive	
C#C/C=C/C[C@H]1O[C@@H]2C[C@@H]1O[C@H](CC)[C@@H](Br)C[C@H]2O	ZINC000114629756	EE	Annotated	Reactive	
COc1nccc2[nH]nc(-c3ccnc(N4[C@H]5CC[C@@H]4COC5)c3)c12	ZINC000114772899	EE	Annotated	Anodyne	
O=S(=O)(Cc1cccc(C(F)(F)F)c1F)c1ccc(O)nn1	ZINC000011536175	EE	Annotated	Anodyne	
O=S(=O)(Cc1ccc(Br)cc1F)c1ccc(O)nn1	ZINC000011536178	EE	Annotated	Anodyne	
O=c1ccc(S(=O)(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)n[nH]1	ZINC000011536201	EE	Annotated	Anodyne	
O=C1C=CC=C/C1=C\NNC(=O)C(O)(c1ccccc1)c1ccccc1	ZINC000011592491	EE	Annotated	Reactive	 
CSCCNC(=O)c1cc(Cn2c(C)nc3ccccc32)on1	ZINC000011662943	EE	Annotated	Anodyne	 
COCCCn1c(CN2CCCCCCC2)cnc1S(C)(=O)=O	ZINC000011664130	EE	Annotated	Anodyne	 
CN(C(=O)c1cc(COc2ccc(F)c(F)c2)on1)[C@@H]1CCOC1	ZINC000011718890	EE	Annotated	Anodyne	 
CN(C(=O)c1cc(COc2ccc(F)c(F)c2)on1)[C@H]1CCOC1	ZINC000011718898	EE	Annotated	Anodyne	 
O=C(CCn1cccn1)N[C@H]1CCCc2nc(-c3cccnc3)ncc21	ZINC000011759248	EE	Annotated	Anodyne	 
O=C(CCn1cccn1)N[C@@H]1CCCc2nc(-c3cccnc3)ncc21	ZINC000011759254	EE	Annotated	Anodyne	 
CN(C)c1ncc2c(n1)CCC[C@@H]2NS(=O)(=O)Cc1ccccc1	ZINC000011771306	EE	Annotated	Anodyne	 
CN(C)c1ncc2c(n1)CCC[C@H]2NS(=O)(=O)Cc1ccccc1	ZINC000011771309	EE	Annotated	Anodyne	 
COc1ccc(-c2cnnc(N[C@@H](C)c3cnn(C)c3)n2)c(OC)c1	ZINC000011773834	EE	Annotated	Anodyne	 
COc1ccc(-c2cnnc(N[C@H](C)c3cnn(C)c3)n2)c(OC)c1	ZINC000011773839	EE	Annotated	Anodyne	 
O=C1C[C@@H](NCc2cccc(O)c2)CN1CCc1ccc(F)cc1	ZINC000011815173	EE	Annotated	Anodyne	 
O=C1C[C@H](NCc2cccc(O)c2)CN1CCc1ccc(F)cc1	ZINC000011815175	EE	Annotated	Anodyne	 
C#CCN(CC=C)C(=O)CCc1nnc(COc2ccccc2)o1	ZINC000011815236	EE	Annotated	Mild	 
CO[C@@H]1CCCN(c2nc3nonc3nc2NCc2ccccc2)C1	ZINC000011816355	EE	Annotated	Anodyne	 
CO[C@H]1CCCN(c2nc3nonc3nc2NCc2ccccc2)C1	ZINC000011816356	EE	Annotated	Anodyne	 
COCCN1CCC(CN(Cc2ccncc2)Cc2ncc[nH]2)CC1	ZINC000011819710	EE	Annotated	Anodyne	 
CN(CCc1ccccn1)c1ncccc1CNC(=O)c1cccnc1	ZINC000011821211	EE	Annotated	Anodyne	 
O=C(c1cccc(-n2cnnc2)c1)N1CCO[C@@H](Cc2ccccc2)C1	ZINC000011821563	EE	Annotated	Anodyne	 
O=C(c1cccc(-n2cnnc2)c1)N1CCO[C@H](Cc2ccccc2)C1	ZINC000011821564	EE	Annotated	Anodyne	 
CN(Cc1ccccn1)c1nc2nonc2nc1N1CCCCCC1	ZINC000011822160	EE	Annotated	Anodyne	 
CC(=O)NCC(=O)N[C@@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21	ZINC000011840020	EE	Annotated	Anodyne	 
CC(=O)NCC(=O)N[C@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21	ZINC000011840022	EE	Annotated	Anodyne	 
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COC[C@@H]1COc2ccccc2O1	ZINC000011852162	EE	Annotated	Anodyne	 
C[C@H]1CCC[C@H](C)N1C[C@@H](O)COC[C@@H]1COc2ccccc2O1	ZINC000011852164	EE	Annotated	Anodyne	 
COc1ccc(Cc2nc3ccc(C(=O)N(C)CCO)cc3o2)cc1	ZINC000011873383	EE	Annotated	Anodyne	 
CC1(C)Cc2nc(C(C)(C)C)ncc2[C@H](NC(=O)C2(C(N)=O)CC2)C1	ZINC000011878917	EE	Annotated	Anodyne	 
CC1(C)Cc2nc(C(C)(C)C)ncc2[C@@H](NC(=O)C2(C(N)=O)CC2)C1	ZINC000011878918	EE	Annotated	Anodyne	 
CN(C(=O)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1)C1CCOCC1	ZINC000011879993	EE	Annotated	Anodyne	 
CN(C(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1)C1CCOCC1	ZINC000011879994	EE	Annotated	Anodyne	 
O=C(c1nc2sccn2c1CNCC1CCOCC1)N1CCCC1	ZINC000011935169	EE	Annotated	Anodyne	 
CN(C)c1nc2nonc2nc1N[C@@H](c1ccccn1)C(F)(F)F	ZINC000011936962	EE	Annotated	Anodyne	 
CN(C)c1nc2nonc2nc1N[C@H](c1ccccn1)C(F)(F)F	ZINC000011936963	EE	Annotated	Anodyne	 
O=C(NCCCc1ccccn1)c1ccc(N2CCCCO2)nc1	ZINC000011937179	EE	Annotated	Anodyne	 
O=C(O)COc1cc(CC2CCNCC2)ccc1Br	ZINC000115368242	EE	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc(CCO)cc2)cc2ncn(C)c(=O)c12	ZINC000115621895	EE	Annotated	Anodyne	
CN(C)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cn1	ZINC000115624143	EE	Annotated	Anodyne	
CCNc1nc(-c2ccc(C(C)(C)N)nc2)cc2ncn(C)c(=O)c12	ZINC000115624544	EE	Annotated	Anodyne	
COc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccn1	ZINC000115624763	EE	Annotated	Anodyne	
CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCOC)n2)cc1	ZINC000115625484	EE	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc([C@@H](C)O)nc2)cc2ncn(C)c(=O)c12	ZINC000115625549	EE	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc([C@H](C)O)nc2)cc2ncn(C)c(=O)c12	ZINC000115625551	EE	Annotated	Anodyne	
CC(C)Nc1nc(-c2ccc(N(C)C)nc2)cc2ncn(C)c(=O)c12	ZINC000115626180	EE	Annotated	Anodyne	
COc1cncc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)c1	ZINC000115626207	EE	Annotated	Anodyne	
CCCn1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1	ZINC000115626238	EE	Annotated	Anodyne	
Cc1nc2ncc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2[nH]1	ZINC000115626573	EE	Annotated	Anodyne	
Cn1cnc2cc(-c3ccc(CCO)cc3)nc(NC3CC3)c2c1=O	ZINC000115626633	EE	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4occc4C)C[C@H]3C2)n1	ZINC000116823799	EE	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4occc4C)C[C@H]3C2)n1	ZINC000116823800	EE	Annotated	Anodyne	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4occc4C)C[C@@H]3C2)n1	ZINC000116823802	EE	Annotated	Anodyne	
Cc1nnc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)s1	ZINC000117053074	EE	Annotated	Anodyne	 
COc1ccccc1-c1cc(N(C)C(=O)[C@@H]2CCCNC2)ncn1	ZINC000117318066	EE	Annotated	Anodyne	
CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)NCc1cccc(Cl)c1	ZINC000117794284	EE	Annotated	Anodyne	 
CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCc1cccc(Cl)c1	ZINC000117794286	EE	Annotated	Anodyne	 
Cc1ncc(C)n2nc(CCc3cn(C)c(-c4cscn4)n3)nc12	ZINC000117872466	EE	Annotated	Anodyne	
Cc1ccc(-c2ccc3ncc4c(c3n2)n([C@H](C)CO)c(=O)n4C)cn1	ZINC000118535932	EE	Annotated	Anodyne	
CCOC(=O)CCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3	ZINC000118733664	EE	Annotated	Anodyne	
CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3	ZINC000118733916	EE	Annotated	Anodyne	
COc1cc(CN2CCC(=O)CC2)cc2[nH]c(=O)c3c(c12)NCCC3	ZINC000118734527	EE	Annotated	Anodyne	
COc1cc(CN2CCSCC2)cc2[nH]c(=O)c3c(c12)NCCC3	ZINC000118734959	EE	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)CN(C1CCOCC1)CC2)[C@@H]1CCCO1	ZINC000012028062	EE	Annotated	Anodyne	 
O=C(Nc1ccc2c(c1)CN(C1CCOCC1)CC2)[C@H]1CCCO1	ZINC000012028065	EE	Annotated	Anodyne	 
COc1cc(C)c(-c2nc(CN(CCO)CCO)c(C)o2)cc1C	ZINC000012030750	EE	Annotated	Anodyne	 
Cn1nccc1C(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2)C1	ZINC000012053991	EE	Annotated	Anodyne	 
Cn1nccc1C(=O)N1CCC[C@](CO)(Cc2ccc(F)cc2)C1	ZINC000012053995	EE	Annotated	Anodyne	 
CCCN(C[C@@H]1CCCO1)C(=O)CCc1nnc(-c2cc(C)on2)o1	ZINC000012093215	EE	Annotated	Anodyne	 
CCCN(C[C@H]1CCCO1)C(=O)CCc1nnc(-c2cc(C)on2)o1	ZINC000012093218	EE	Annotated	Anodyne	 
COc1cccc([C@@]2(O)CC[C@@H]3CN(C(=O)c4c[nH]nc4C)C[C@@H]32)c1	ZINC000012121096	EE	Annotated	Anodyne	 
O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)c1ccncc1	ZINC000012130494	EE	Annotated	Anodyne	 
O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)c1ccncc1	ZINC000012130500	EE	Annotated	Anodyne	 
COCCn1c(CN(C)C)cnc1S(=O)(=O)C1CCCCCC1	ZINC000012193053	EE	Annotated	Anodyne	 
CN(C)c1nc2nonc2nc1N1CCCC[C@@H]1c1nccs1	ZINC000012193286	EE	Annotated	Anodyne	 
CN(C)c1nc2nonc2nc1N1CCCC[C@H]1c1nccs1	ZINC000012193292	EE	Annotated	Anodyne	 
CC(=O)N1C[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)[C@H]2C1	ZINC000012219452	EE	Annotated	Anodyne	 
O=C(Nc1cccc(N2CCC(N[C@@H]3CCOC3)CC2)c1)C1CC1	ZINC000012248082	EE	Annotated	Anodyne	 
O=C(Nc1cccc(N2CCC(N[C@H]3CCOC3)CC2)c1)C1CC1	ZINC000012248083	EE	Annotated	Anodyne	 
O=C1CC[C@@](CCC(=O)N2CCSCC2)(Cc2cccs2)N1	ZINC000012283100	EE	Annotated	Anodyne	 
O=C1CC[C@](CCC(=O)N2CCSCC2)(Cc2cccs2)N1	ZINC000012283101	EE	Annotated	Anodyne	 
c1ccc(CNc2nc3nonc3nc2N2CCCCCC2)nc1	ZINC000012299216	EE	Annotated	Anodyne	 
Cc1ncoc1C(=O)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1	ZINC000012308870	EE	Annotated	Anodyne	 
Cc1ncoc1C(=O)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1	ZINC000012308871	EE	Annotated	Anodyne	 
CSC[C@@H](C)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1	ZINC000012313743	EE	Annotated	Anodyne	 
CSC[C@H](C)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1	ZINC000012313744	EE	Annotated	Anodyne	 
O=C(NCCc1cnccn1)c1coc(COc2ccc(F)cc2)n1	ZINC000012314587	EE	Annotated	Anodyne	 
CC(C)c1ccc(N[C@@H]2CCCN(C(=O)CCn3cnnn3)C2)cc1	ZINC000012315413	EE	Annotated	Anodyne	 
CC(C)c1ccc(N[C@H]2CCCN(C(=O)CCn3cnnn3)C2)cc1	ZINC000012315414	EE	Annotated	Anodyne	 
Cc1cccc(C)c1OCc1cc(C(=O)NC[C@@H]2COCCO2)no1	ZINC000012315584	EE	Annotated	Anodyne	 
Cc1cccc(C)c1OCc1cc(C(=O)NC[C@H]2COCCO2)no1	ZINC000012315585	EE	Annotated	Anodyne	 
C[C@H]1CN(C(=O)c2cc(Cn3cnc4ccccc43)on2)C[C@@H](C)O1	ZINC000012317970	EE	Annotated	Anodyne	 
CN(Cc1ccccn1)c1nc2nonc2nc1NC1CCCC1	ZINC000012320841	EE	Annotated	Anodyne	 
COc1ccc(C2=NN=C/C2=C\NNC(=S)NC(C)(C)C)cc1	ZINC000012338711	EE	Annotated	Anodyne	
COc1cc(/C=C(\C#N)C(N)=O)cc(CSC2=NCCS2)c1O	ZINC000012352673	EE	Annotated	Reactive	
O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1	ZINC000012356133	EE	Annotated	Anodyne	
O=C(O)Cc1ccc(OCCN2C(=O)COc3ccsc32)cc1	ZINC000012358222	EE	Annotated	Anodyne	
COc1cc2cc(CO)c(CO)c(-c3cc[nH]c(=O)c3)c2cc1OC	ZINC000012360776	EE	Annotated	Anodyne	
CC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000012377524	EE	Annotated	Anodyne	 
CC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000012377525	EE	Annotated	Anodyne	 
CN(c1nc2nonc2nc1N1CCCCCC1)C1CCOCC1	ZINC000012386134	EE	Annotated	Anodyne	 
CC(=O)NCC(=O)N1CC[C@@]2(CCCN(CCC3CCCCC3)C2)C1	ZINC000012386410	EE	Annotated	Anodyne	 
CC(=O)NCC(=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2)C1	ZINC000012386411	EE	Annotated	Anodyne	 
COCCNC(=O)CCC1CCN(C(=O)Cc2ccsc2)CC1	ZINC000012432055	EE	Annotated	Anodyne	 
CSc1ccccc1OCc1cc(C(=O)N[C@@H]2CCOC2)no1	ZINC000012433242	EE	Annotated	Anodyne	 
CSc1ccccc1OCc1cc(C(=O)N[C@H]2CCOC2)no1	ZINC000012433243	EE	Annotated	Anodyne	 
CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@@H]3CCOC3)n[nH]2)c1	ZINC000012437709	EE	Annotated	Anodyne	 
CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@H]3CCOC3)n[nH]2)c1	ZINC000012437711	EE	Annotated	Anodyne	 
O=C(N[C@@H]1CC(=O)N(CC2CCCCC2)C1)C(=O)c1ccccc1	ZINC000012437834	EE	Annotated	Anodyne	 
O=C(N[C@H]1CC(=O)N(CC2CCCCC2)C1)C(=O)c1ccccc1	ZINC000012437835	EE	Annotated	Anodyne	 
COCCNc1nc2nonc2nc1N(C)Cc1ccc(C)cc1	ZINC000012455235	EE	Annotated	Anodyne	 
C#Cc1ccc(CN2CC[C@@]3(CCCN(CCOC)C3=O)C2)cc1	ZINC000012455835	EE	Annotated	Mild	 
C#Cc1ccc(CN2CC[C@]3(CCCN(CCOC)C3=O)C2)cc1	ZINC000012455837	EE	Annotated	Mild	 
CCOC(=O)[C@H]1[C@@H]2C(=O)N(c3ccccc3CC)C[C@]23C=C[C@H]1O3	ZINC000012467492	EE	Annotated	Anodyne	 
CN(Cc1ccon1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2	ZINC000012471289	EE	Annotated	Anodyne	 
COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1	ZINC000012474388	EE	Annotated	Anodyne	 
O=C(CNc1ccc(F)cc1)NN/C=C1\C(=O)C=Cc2ccccc21	ZINC000012475145	EE	Annotated	Reactive	 
O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1	ZINC000012478229	EE	Annotated	Anodyne	 
CN(C(=O)c1cc(COc2c(F)cccc2F)on1)[C@@H]1CCOC1	ZINC000012478507	EE	Annotated	Anodyne	 
CN(C(=O)c1cc(COc2c(F)cccc2F)on1)[C@H]1CCOC1	ZINC000012478513	EE	Annotated	Anodyne	 
COc1ccccc1CN1[C@@H](CC(=O)O)c2ccccc2S1(=O)=O	ZINC000012478593	EE	Annotated	Anodyne	 
COc1ccc(CN2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)cc1	ZINC000012478835	EE	Annotated	Anodyne	 
COc1cccc(N2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)c1	ZINC000012478986	EE	Annotated	Anodyne	 
CC(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccn2)on1	ZINC000012482207	EE	Annotated	Anodyne	 
O=C1Oc2ccccc2C(=O)[C@@H]1C[C@H]1C(=O)Oc2ccccc2C1=O	ZINC000012504328	EE	Annotated	Anodyne	in-vivo
CN1[C@@H](C(=O)NCc2ccco2)C[C@@H]2Cn3c(nc4ccccc43)[C@@H]21	ZINC000012510025	EE	Annotated	Anodyne	
CN1[C@H](C(=O)NCc2ccco2)C[C@@H]2Cn3c(nc4ccccc43)[C@@H]21	ZINC000012510041	EE	Annotated	Anodyne	 
COC(=O)c1ccc(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)o1	ZINC000012537489	EE	Annotated	Anodyne	 
CC(C)Cn1c(-c2cccnc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	ZINC000012546277	EE	Annotated	Anodyne	 
CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(N)n1	ZINC000012560616	EE	Annotated	Mild	 
Cc1ccc(OCc2cc(C(=O)NCCn3cccn3)no2)cc1C	ZINC000012572550	EE	Annotated	Anodyne	 
Cc1ccccc1[C@H](C(=O)NCc1cccnc1N(C)C)N(C)C	ZINC000012574340	EE	Annotated	Anodyne	 
Cc1ccccc1[C@@H](C(=O)NCc1cccnc1N(C)C)N(C)C	ZINC000012574345	EE	Annotated	Anodyne	 
CC(C)CN1CCC(CN(C)Cc2nc(-c3cnccn3)no2)CC1	ZINC000012575424	EE	Annotated	Anodyne	 
Cc1cc(C)c(C(=O)N[C@H]2CC(=O)N(CCc3ccccc3)C2)o1	ZINC000012578422	EE	Annotated	Anodyne	 
Cc1cc(C)c(C(=O)N[C@@H]2CC(=O)N(CCc3ccccc3)C2)o1	ZINC000012578429	EE	Annotated	Anodyne	 
CN(Cc1ccccc1)c1nc2nonc2nc1N1CCCCO1	ZINC000012579146	EE	Annotated	Anodyne	 
Cc1nc(N2CCCCCCC2)ncc1[C@@H](C)NC(=O)CN(C)C	ZINC000012592520	EE	Annotated	Anodyne	 
Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)CN(C)C	ZINC000012592525	EE	Annotated	Anodyne	 
NC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2	ZINC000012599490	EE	Annotated	Anodyne	 
CCOC(=O)C1(CCOC)CCN(C(=O)Cc2ccsc2)CC1	ZINC000012703431	EE	Annotated	Anodyne	 
CN1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)s3)N3CCC[C@@]23C1=O	ZINC000012711659	EE	Annotated	Mild	 
Cc1cc(C(=O)N2CC[C@@H](C3CCN(CC(C)C)CC3)C2)nc(N)n1	ZINC000012715004	EE	Annotated	Anodyne	 
Cc1cc(C(=O)N2CC[C@H](C3CCN(CC(C)C)CC3)C2)nc(N)n1	ZINC000012715011	EE	Annotated	Anodyne	 
CN(CCc1cn[nH]c1)C(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1	ZINC000012718200	EE	Annotated	Anodyne	 
CN(CCc1cn[nH]c1)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1	ZINC000012718202	EE	Annotated	Anodyne	 
COCCOC1CCN(c2nncc(-c3ccccc3F)n2)CC1	ZINC000012718797	EE	Annotated	Anodyne	 
COc1ccc(CCc2nnc(CCC(=O)N3CCCCO3)o2)cc1	ZINC000012750091	EE	Annotated	Anodyne	 
CC(=O)c1ccc(OCc2cc(C(=O)N(C)[C@@H]3CCOC3)no2)cc1	ZINC000012750375	EE	Annotated	Anodyne	 
CC(=O)c1ccc(OCc2cc(C(=O)N(C)[C@H]3CCOC3)no2)cc1	ZINC000012750379	EE	Annotated	Anodyne	 
Cc1cc(=O)[nH]c(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1	ZINC000012798391	EE	Annotated	Mild	 
CCOC(=O)[C@](C)(Cc1ccc(O)cn1)NC(=O)c1ccccc1	ZINC000012946765	EE	Annotated	Anodyne	
Cc1nn2c(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c(C)nc2s1	ZINC000013005009	EE	Annotated	Reactive	
O=[N+]([O-])c1cc2c(cc1/C=N/n1c(CO)nc3ccccc31)OCO2	ZINC000013005194	EE	Annotated	Mild	
COc1ccc(OC)c(/C=N\NC(=O)CCc2c(C)n[nH]c2C)c1	ZINC000013109321	EE	Annotated	Reactive	 
CCOc1ccc(Br)cc1/C(C)=N\NC1=NCCN1	ZINC000013110967	EE	Annotated	Mild	 
C[C@H]1C[C@@H](C)CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1	ZINC000013118800	EE	Annotated	Anodyne	 
CC1=CC(=O)/C(=C/NNC(=O)CO/N=C(\C)c2cccs2)C=C1	ZINC000013118850	EE	Annotated	Reactive	 
O=C1C=CC=C/C1=C\NNC(=O)C1(O)c2ccccc2-c2ccccc21	ZINC000013118998	EE	Annotated	Reactive	 
C=CCC1=CC=C/C(=C\NNC(=O)CNc2ccccc2OC)C1=O	ZINC000013119009	EE	Annotated	Reactive	 
COC1=CC=C/C(=C\NNC(=O)CSc2ccccc2C)C1=O	ZINC000013119020	EE	Annotated	Reactive	 
O=C1C=Cc2ccccc2/C1=C/NNc1nc2ccccc2c(=O)n1O	ZINC000013119054	EE	Annotated	Mild	 
COC1=C/C(=C/NNC2=NC(=O)[C@@H](c3ccccc3)S2)C=CC1=O	ZINC000013119061	EE	Annotated	Mild	 
COC1=C/C(=C/NNC2=NC(=O)[C@H](c3ccccc3)S2)C=CC1=O	ZINC000013119062	EE	Annotated	Mild	 
CCOC1=C/C(=C/NNC(=O)[C@@H](C)Sc2ccccn2)C=CC1=O	ZINC000013119126	EE	Annotated	Reactive	 
CCOC1=C/C(=C/NNC(=O)[C@H](C)Sc2ccccn2)C=CC1=O	ZINC000013119127	EE	Annotated	Reactive	 
C=CCC1=CC=C/C(=C\NNC(=O)C(=O)Nc2ccc(C)cc2)C1=O	ZINC000013119316	EE	Annotated	Reactive	 
CCN(CC)C1=CC(=O)/C(=C/NNC(=O)Cc2cccs2)C=C1	ZINC000013120100	EE	Annotated	Reactive	 
CCCCCC(=O)NN/C=C1/C=C(Br)C(=O)C(OC)=C1	ZINC000013120230	EE	Annotated	Reactive	 
COC1=CC=C/C(=C\NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1=O	ZINC000013121658	EE	Annotated	Reactive	 
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000013122136	EE	Annotated	Reactive	 
CCN(CC)C1=CC(=O)/C(=C/NN2C(=O)c3ccccc3C2=O)C=C1	ZINC000013122171	EE	Annotated	Mild	 
N#C/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C1/NN=C2CCCCCN21	ZINC000013122188	EE	Annotated	Reactive	 
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)O)=CC3=N2)cc1	ZINC000013123194	EE	Annotated	Anodyne	 
COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)O)=CC3=N2)cc1	ZINC000013123195	EE	Annotated	Anodyne	 
COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)O)=CC3=N2)cc1	ZINC000013123196	EE	Annotated	Anodyne	 
COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)O)=CC3=N2)cc1	ZINC000013123197	EE	Annotated	Anodyne	 
O=C(CCC(=O)NN/C=C1\C=Nc2ccccc21)NCc1ccccc1	ZINC000013123219	EE	Annotated	Reactive	 
Cc1sc2nc(C)n(N/C=C3\C=CC(=O)C=C3O)c(=O)c2c1C	ZINC000013124251	EE	Annotated	Mild	 
COC1=C([N+](=O)[O-])/C(=C/C(C#N)=C2Nc3ccccc3N2)C=CC1=O	ZINC000013124321	EE	Annotated	Reactive	 
COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)c1	ZINC000013124648	EE	Annotated	Anodyne	 
COc1cccc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)c1	ZINC000013124649	EE	Annotated	Anodyne	 
COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)c1	ZINC000013124650	EE	Annotated	Anodyne	 
COc1cccc([C@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)c1	ZINC000013124651	EE	Annotated	Anodyne	 
CCc1ccc2[nH]c3nc(NN/C=C4\C=CC(=O)C=C4O)nnc3c2c1	ZINC000013125012	EE	Annotated	Mild	 
c1ccc(C2=C(c3ccco3)NNC2=C2N=c3ccccc3=N2)cc1	ZINC000013125480	EE	Annotated	Anodyne	 
Cc1cc(C)n(CCC(=O)NN/C=C2\C(=O)C=Cc3ccccc32)n1	ZINC000013126343	EE	Annotated	Reactive	 
O=C1C=C/C(=C\NN2C(=O)c3cccc4cccc(c34)C2=O)C(O)=C1	ZINC000013126399	EE	Annotated	Mild	 
Cc1ccc(CN2CCN(N/C=C3/C=CC(=O)C(O)=C3)CC2)cc1	ZINC000013126514	EE	Annotated	Mild	 
O=C1C=CC([N+](=O)[O-])=C/C1=C\Nn1c(-c2ccccc2)n[nH]c1=S	ZINC000013126538	EE	Annotated	Mild	 
O=C(CSc1nc2ccccc2o1)NN/C=C1/C=CC(=O)C(O)=C1	ZINC000013126564	EE	Annotated	Reactive	 
O=C(NN/C=C1\C=NN=C1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000013126662	EE	Annotated	Reactive	 
N#CC1=C(SCC(N)=O)NC2=C(CCCC2)C1=C1C=CC(=O)C=C1	ZINC000013126688	EE	Annotated	Reactive	 
O=C(Cc1cccc2ccccc12)NN/C=C1/C=CC(=O)C([N+](=O)[O-])=C1	ZINC000013126734	EE	Annotated	Reactive	 
CC(C)c1ccc2c(c1)=C1CCCC(NNC(=O)c3ccncc3)=C1N=2	ZINC000013126801	EE	Annotated	Reactive	 
COc1ccccc1NCC(=O)NN/C=C1\C(=O)C=Cc2ccccc21	ZINC000013126903	EE	Annotated	Reactive	 
Cc1c(Cl)cccc1NC(=O)CCC(=O)NN/C=C1/C=CC=N1	ZINC000013130240	EE	Annotated	Reactive	 
COc1ccc(CSCC(=O)NN/C=C2\C=CC=CC2=O)cc1	ZINC000013130257	EE	Annotated	Reactive	 
O=C(O)C1=CNN2C1=N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F	ZINC000013130361	EE	Annotated	Anodyne	 
O=C(O)C1=CNN2C1=N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F	ZINC000013130363	EE	Annotated	Anodyne	 
O=C(O)C1=CNN2C1=N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F	ZINC000013130364	EE	Annotated	Anodyne	 
O=C(O)C1=CNN2C1=N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F	ZINC000013130366	EE	Annotated	Anodyne	 
O=C(NN/C=C1\C=Nc2ccccc21)[C@@H]1CC(=O)N(c2ccccc2)C1	ZINC000013130373	EE	Annotated	Reactive	 
O=C(NN/C=C1\C=Nc2ccccc21)[C@H]1CC(=O)N(c2ccccc2)C1	ZINC000013130375	EE	Annotated	Reactive	 
CCN1C(=O)N(CC)[C@@](O)(c2ccccc2)[C@@]1(O)c1ccccc1	ZINC000013132833	EE	Annotated	Anodyne	 
Cc1cc(-c2n[nH]c(=S)n2/N=C\c2ccccc2[N+](=O)[O-])n[nH]1	ZINC000013136355	EE	Annotated	Mild	 
Cc1nn(C(=O)/C(C#N)=N\Nc2ccccc2[N+](=O)[O-])c(C)c1C	ZINC000013136589	EE	Annotated	Mild	 
CC(=O)[C@H]1[C@@H](c2ccccc2Cl)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000013137000	EE	Annotated	Anodyne	 
CC(=O)[C@H]1[C@H](c2ccccc2Cl)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000013137002	EE	Annotated	Anodyne	 
C/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccs1	ZINC000013139107	EE	Annotated	Mild	 
Cc1cc(-c2n[nH]c(=S)n2/N=C\c2cccc([N+](=O)[O-])c2)n[nH]1	ZINC000013142219	EE	Annotated	Mild	 
O=C(O)c1ccc(N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	ZINC000013144982	EE	Annotated	Mild	 
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)C1	ZINC000013147305	EE	Annotated	Anodyne	 
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(C)c1	ZINC000013147441	EE	Annotated	Mild	 
CC1C[C@H]([C@@H](O)c2ccccn2)C(=O)[C@@H]([C@@H](O)c2ccccn2)C1	ZINC000013147503	EE	Annotated	Anodyne	
CC1C[C@@H]([C@H](O)c2ccccn2)C(=O)[C@@H]([C@@H](O)c2ccccn2)C1	ZINC000013147504	EE	Annotated	Anodyne	
CC1C[C@H]([C@H](O)c2ccccn2)C(=O)[C@@H]([C@@H](O)c2ccccn2)C1	ZINC000013147505	EE	Annotated	Anodyne	
C[C@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000013150477	EE	Annotated	Anodyne	
CC(C)OC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1	ZINC000013153086	EE	Annotated	Anodyne	 
CC(C)OC(=O)c1ccc(NC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1	ZINC000013153087	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)Oc1ccccc1	ZINC000013153499	EE	Annotated	Anodyne	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Oc1ccccc1	ZINC000013153500	EE	Annotated	Anodyne	
CCSc1nnc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)s1	ZINC000013153620	EE	Annotated	Anodyne	 
CCSc1nnc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)s1	ZINC000013153621	EE	Annotated	Anodyne	 
O=C1[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@H]2C(=O)N1c1ccccc1-c1ccccc1	ZINC000013153933	EE	Annotated	Anodyne	 
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1-c1ccccc1)[C@]1(CO)C=C[C@H]2O1	ZINC000013153934	EE	Annotated	Anodyne	 
O=C1[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1	ZINC000013154091	EE	Annotated	Anodyne	 
O=C1[C@H]2[C@H](C(=O)N1c1ccc(-c3ccccc3)cc1)[C@]1(CO)C=C[C@H]2O1	ZINC000013154092	EE	Annotated	Anodyne	 
O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)c1ccc(Cl)cc1	ZINC000013154346	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)c1ccc(Cl)cc1	ZINC000013154347	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)c1cccc(Cl)c1	ZINC000013154359	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)c1cccc(Cl)c1	ZINC000013154360	EE	Annotated	Anodyne	
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)c([N+](=O)[O-])c1	ZINC000013154744	EE	Annotated	Bother	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c([N+](=O)[O-])c1	ZINC000013154745	EE	Annotated	Bother	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	ZINC000013154750	EE	Annotated	Bother	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31	ZINC000013154751	EE	Annotated	Bother	
NC(=O)CN(/N=N\c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	ZINC000013154785	EE	Annotated	Clean	 
C=C(CO)[C@H]1CC[C@H]2C(=CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]23C)[C@H]1O	ZINC000013301748	EE	Annotated	Mild	 
COC(=O)/C=C/NC(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1	ZINC000013305183	EE	Annotated	Anodyne	in-vitro
COC(=O)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1	ZINC000013305188	EE	Annotated	Anodyne	 
CC(=O)c1cc([C@@H](O)[C@H](O)C(C)(C)O)c2oc(C(C)(C)O)cc2c1	ZINC000013306506	EE	Annotated	Anodyne	 
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C[C@H](OC)O[C@@H]1O2	ZINC000013308646	EE	Annotated	Anodyne	in-man biogenic
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@H](OC)O[C@@H]1O2	ZINC000013308648	EE	Annotated	Anodyne	in-man
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C[C@@H](OC)O[C@@H]1O2	ZINC000013308650	EE	Annotated	Anodyne	in-man biogenic
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@@H](OC)O[C@@H]1O2	ZINC000013308652	EE	Annotated	Anodyne	in-man
COc1cc2c(cc1O)CCn1c-2cc2c([C@@H](C)O)cncc2c1=O	ZINC000013309765	EE	Annotated	Anodyne	 
Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C)c(O)c1	ZINC000013310285	EE	Annotated	Anodyne	 
CC1=C[C@H](O/C=C2\C(=O)O[C@@H]3[C@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000013310299	EE	Annotated	Anodyne	in-man
CC1=C[C@@H](O/C=C2\C(=O)O[C@@H]3[C@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000013310301	EE	Annotated	Anodyne	in-man
CC1=C[C@H](O/C=C2\C(=O)O[C@@H]3[C@@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000013310303	EE	Annotated	Anodyne	in-man
CC1=C[C@@H](O/C=C2\C(=O)O[C@@H]3[C@@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000013310305	EE	Annotated	Anodyne	in-man
CCc1cncc(C(=O)OC)c1CC(=O)OCCc1ccc(O)cc1	ZINC000013310791	EE	Annotated	Anodyne	 
O=C/C=C\c1cc(O)c2c(c1)[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000013312758	EE	Annotated	Reactive	in-man
O=C/C=C\c1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2	ZINC000013312760	EE	Annotated	Reactive	in-man
O=C/C=C\c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000013312762	EE	Annotated	Reactive	in-man
O=C/C=C\c1cc(O)c2c(c1)[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2	ZINC000013312764	EE	Annotated	Reactive	in-man
O=C(O)/C=C\c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2	ZINC000013312807	EE	Annotated	Clean	 
C/C=C(\C)C(=O)OCc1occ2c1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000013328061	EE	Annotated	Clean	 
COC(=O)[C@@]12COCC=C3CN(CC[C@@H]31)Cc1c2[nH]c2ccccc12	ZINC000013360095	EE	Annotated	Anodyne	 
O=C1C=C2O[C@]3(O)CC(=O)c4c(O)cccc4C3=C2c2cccc(O)c21	ZINC000013368994	EE	Annotated	Mild	 
CCCCC[C@@H]1CCCCC[C@@H](O)C[C@H](O)[C@H](O)/C=C/C(=O)O1	ZINC000013369203	EE	Annotated	Anodyne	 
CCCCC[C@H]1CCCCC[C@@H](O)C[C@H](O)[C@H](O)/C=C/C(=O)O1	ZINC000013369205	EE	Annotated	Anodyne	 
CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1	ZINC000013369442	EE	Annotated	Anodyne	in-vitro
CN1C(=N)N(C)[C@H](Cc2c[nH]c3cc(Br)ccc23)C1=O	ZINC000013371049	EE	Annotated	Anodyne	 
C[C@H]1CCCCCCCCCC[C@@H](O)[C@H](O)[C@H](O)/C=C/C(=O)O1	ZINC000013373695	EE	Annotated	Anodyne	 
Cn1c2c(O)cccc2c(=O)c2c(O)cc3c(c21)C=C[C@@](C)(CO)O3	ZINC000013374005	EE	Annotated	Bother	 
CC(=O)Oc1cc(OC(C)=O)c(Br)c(OC(C)=O)c1	ZINC000013379249	EE	Annotated	Anodyne	 
COC1=CC(=O)C(=O)c2oc3c(c21)COc1c-3ccc(OC)c1O	ZINC000013380042	EE	Annotated	Mild	 
CC1(C)Oc2c(ccc3c(=O)c4c(O)cccc4oc23)[C@H](O)[C@@H]1O	ZINC000013382568	EE	Annotated	Bother	 
CC(C)=C1Oc2cc(O)c(C(=O)COC(=O)C(C)C)cc2OC1=O	ZINC000013382577	EE	Annotated	Anodyne	 
CC(C)(O)[C@H]1Cc2c(c(CO)cc3c2C(=O)c2ccccc2C3=O)O1	ZINC000013383132	EE	Annotated	Clean	in-vitro biogenic
COC(=O)c1ccccc1NC(=O)[C@@]1(OC)Nc2ccccc2C1=O	ZINC000013384969	EE	Annotated	Anodyne	 
O=C1O[C@@H](c2ccc(O)cc2)[C@H](C(=O)O)/C1=C\c1ccc(O)cc1	ZINC000013385271	EE	Annotated	Anodyne	 
COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@@H](OC)OC(C)=C3	ZINC000013385286	EE	Annotated	Anodyne	 
COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1C2=O	ZINC000013386731	EE	Annotated	Clean	 
COc1cc(CO)cc2c1C(=O)c1c(cc(O)c(Cl)c1O)C2=O	ZINC000013386733	EE	Annotated	Clean	 
COC(=O)C/C(O)=N/[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O	ZINC000013386791	EE	Annotated	Mild	in-man endogenous
COC(=O)C/C(O)=N/[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O	ZINC000013386792	EE	Annotated	Mild	in-man endogenous
Cc1ccc2c(=O)c(N)c3c(=O)c4cccc(O)c4c4oc(=O)c1c2c4-3	ZINC000013387722	EE	Annotated	Bother	 
CC(C)/C=C1/NC(=O)[C@@H](C(C)C)n2c1nc1c(c2=O)C=CC=CO1	ZINC000013397036	EE	Annotated	Anodyne	in-man
CC(C)/C=C1/NC(=O)[C@H](C(C)C)n2c1nc1c(c2=O)C=CC=CO1	ZINC000013397040	EE	Annotated	Anodyne	in-man
CC(C)(O)[C@H]1OC(=O)c2cc(O)c3[nH]c4ccccc4c3c2[C@@H]1O	ZINC000013399163	EE	Annotated	Anodyne	 
CC(C)(O)[C@@H]1OC(=O)c2cc(O)c3[nH]c4ccccc4c3c2[C@@H]1O	ZINC000013399167	EE	Annotated	Anodyne	 
CC1(C)Oc2c(C=O)cc3c([nH]c4cc(O)ccc43)c2[C@H](O)[C@H]1O	ZINC000013399206	EE	Annotated	Anodyne	 
CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)CO)[C@H](C)C[C@H](O)[C@@]12CO	ZINC000013401420	EE	Annotated	Anodyne	 
CC(C)=CCCc1ccc2c(c1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	ZINC000013406852	EE	Annotated	Mild	 
COc1cc(O)cc2c1C(=O)[C@@H]1OCc3cc(O)c(O)cc3[C@H]1O2	ZINC000013410931	EE	Annotated	Clean	 
COc1cc(O)cc2c1C(=O)[C@@H]1OCc3c(ccc(O)c3O)[C@H]1O2	ZINC000013410945	EE	Annotated	Clean	 
COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)=[N+](C)CC2	ZINC000013411644	EE	Annotated	Anodyne	 
CS[C@]1(C)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O	ZINC000013413574	EE	Annotated	Anodyne	 
O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](O)CC[C@H]2O	ZINC000013433770	EE	Annotated	Mild	 
COc1cc(O)c2c(O)c3c(cc2c1)C[C@](O)(CC(C)=O)CC3=O	ZINC000013436846	EE	Annotated	Anodyne	 
O=C(O)Cc1c(O)cc(Br)c(O)c1Br	ZINC000013450148	EE	Annotated	Anodyne	 
O=C(O)Cc1c(Br)c(O)cc(O)c1Br	ZINC000013450153	EE	Annotated	Anodyne	 
Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21	ZINC000013451774	EE	Annotated	Bother	
Cn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21	ZINC000013451779	EE	Annotated	Bother	
COc1ccc2c(c1)c(C1=NC[C@@]3(CN4CCC3CC4)O1)cn2C	ZINC000013451793	EE	Annotated	Anodyne	
COc1ccc2c(c1)c(C1=NC[C@]3(CN4CCC3CC4)O1)cn2C	ZINC000013451796	EE	Annotated	Anodyne	
COc1ccc2c(c1)CN(c1ccc(OC)cc1CO)CN2C=O	ZINC000013452437	EE	Annotated	Clean	in-man
Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@@]2(C)O	ZINC000013460189	EE	Annotated	Anodyne	 
Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)O	ZINC000013460191	EE	Annotated	Anodyne	 
N[C@@H](CS)CNc1ccc(-c2cccc(-c3nnn[nH]3)c2)cc1	ZINC000013471831	EE	Annotated	Mild	
Cn1nc(-c2ccc(/C=N/NC(N)=S)s2)cc1C(F)(F)F	ZINC000013474206	EE	Annotated	Mild	
COc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccccc1Cl)C2	ZINC000013474676	EE	Annotated	Mild	
COc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccccc1Cl)C2	ZINC000013474677	EE	Annotated	Mild	
Cc1cnnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccccc1Cl)C2	ZINC000013474682	EE	Annotated	Mild	
COc1ccc(F)cc1[C@@H]1C/C(=N\N=C(N)N)c2c(C)ccnc2C1	ZINC000013474712	EE	Annotated	Mild	
COc1ccc(F)cc1[C@H]1C/C(=N\N=C(N)N)c2c(C)ccnc2C1	ZINC000013474713	EE	Annotated	Mild	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cc(F)ccc1F)C2	ZINC000013474714	EE	Annotated	Mild	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cc(F)ccc1F)C2	ZINC000013474715	EE	Annotated	Mild	
C=CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O	ZINC000013475106	EE	Annotated	Mild	
CC1=CS[C@@](O)(c2ccc(Br)cc2)c2noc(=O)n21	ZINC000013475252	EE	Annotated	Anodyne	
CC1=CS[C@](O)(c2ccc(Br)cc2)c2noc(=O)n21	ZINC000013475253	EE	Annotated	Anodyne	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(N)cc(=O)[nH]1	ZINC000013479192	EE	Annotated	Anodyne	aggregator
COC(=O)C[C@H]1c2cccc3c2[C@@H](CNC3)c2ccc(O)c(O)c21	ZINC000013479442	EE	Annotated	Clean	
CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C)[C@@H](C)[C@@](C)(O)OC2=O	ZINC000013480659	EE	Annotated	Anodyne	 
COc1c(O)cc2c(c1O)C(=O)/C(=C\c1ccc(O)c(O)c1)CO2	ZINC000013481945	EE	Annotated	Mild	 
COc1cc(O)c2c(c1O)OC/C(=C\c1ccc(O)c(O)c1)C2=O	ZINC000013481948	EE	Annotated	Mild	 
COc1c(O)cc(O)c2c1OC/C(=C\c1ccc(O)c(O)c1)C2=O	ZINC000013481949	EE	Annotated	Mild	 
COc1ccc(C[C@@H]2COc3cc(O)c(OC)c(O)c3C2=O)cc1O	ZINC000013481958	EE	Annotated	Anodyne	in-vitro
COc1ccc(C[C@H]2COc3cc(O)c(OC)c(O)c3C2=O)cc1O	ZINC000013481959	EE	Annotated	Anodyne	in-vitro biogenic
COc1ccc(C[C@@H]2COc3c(OC)c(O)cc(O)c3C2=O)cc1O	ZINC000013481966	EE	Annotated	Anodyne	 
CCN1C(=O)C(=Cc2cc([N+](=O)[O-])cs2)C(=O)N(CC)C1=S	ZINC000013487547	EE	Annotated	Clean	
C=CCN1C(=O)c2cc3c(OC)c(OC)c(OC)cc3n2C1=S	ZINC000013487555	EE	Annotated	Mild	
Nc1cc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2cc1O	ZINC000013490180	EE	Annotated	Clean	
Cc1ccc2c(c1)C(NCCN1CCOCC1)=Nc1cccnc1N2	ZINC000013492096	EE	Annotated	Anodyne	
O=C(OCc1ccoc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	ZINC000013492627	EE	Annotated	Anodyne	
O=C(OCc1ccco1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	ZINC000013492628	EE	Annotated	Anodyne	
Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12	ZINC000013492968	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)c1ccccc1Cl	ZINC000013496236	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)c1ccccc1Cl	ZINC000013496238	EE	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1	ZINC000013515885	EE	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1	ZINC000013515887	EE	Annotated	Anodyne	
O=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(Cl)cc1	ZINC000013517021	EE	Annotated	Anodyne	 
O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1cccc(Cl)c1	ZINC000013517060	EE	Annotated	Anodyne	 
O=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1cccc(Cl)c1	ZINC000013517063	EE	Annotated	Anodyne	 
O=c1c(Br)cc(Br)c2n1C[C@@H]1CNC[C@H]2C1	ZINC000013519524	EE	Annotated	Anodyne	
O=C(COc1ccccc1)NCc1nnc(S)n1-c1ccccc1	ZINC000013524396	EE	Annotated	Anodyne	 
C[n+]1cccc(C(=O)OCCn2ccc3cc([N+](=O)[O-])ccc32)c1	ZINC000013524833	EE	Annotated	Bother	
CCOC(=O)N(OC(=O)N(CC)CC)S(=O)(=O)c1ccccc1	ZINC000013533371	EE	Annotated	Mild	
CC(=O)C1=C(O)C=C[C@](C)(c2c(O)c(C)c(O)c(C(C)=O)c2O)C1=O	ZINC000013533406	EE	Annotated	Mild	in-vitro
NC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1	ZINC000013534253	EE	Annotated	Anodyne	
NC[C@@H]1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1	ZINC000013534257	EE	Annotated	Anodyne	
NC[C@H]1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1	ZINC000013534261	EE	Annotated	Anodyne	
CCOC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1	ZINC000013535613	EE	Annotated	Anodyne	
CC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1	ZINC000013537296	EE	Annotated	Clean	
C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1CC[C@@H]1C[C@@H]3C[C@@]12CC[C@@]3(O)CO	ZINC000013543697	EE	Annotated	Anodyne	
C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C[C@@H]3C[C@@]12CC[C@@]3(O)CO	ZINC000013543700	EE	Annotated	Anodyne	
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@H]1C[C@@H]3C[C@@]12CC[C@@]3(O)CO	ZINC000013543701	EE	Annotated	Anodyne	
C[C@@]1(CO)[C@H]2CC[C@@H]3C[C@@H]4C[C@]3(CC[C@@]4(O)CO)[C@@]2(C)CC[C@H]1O	ZINC000013543702	EE	Annotated	Anodyne	
COc1ccc(C2=c3cc(F)ccc3=NC(c3ccco3)=NN2)cc1	ZINC000013545085	EE	Annotated	Anodyne	 
O=C(Nc1csc(COc2ccccc2)n1)NN1CCOCC1	ZINC000013553612	EE	Annotated	Anodyne	
CC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ccccn1	ZINC000013556318	EE	Annotated	Mild	
COC1=CC(=O)c2c(c(COC(=O)c3ccccc3F)cn2C)C1=O	ZINC000013557522	EE	Annotated	Mild	
COC1=CC(=O)c2c(c(COC(=O)c3ccccc3)cn2C)C1=O	ZINC000013557528	EE	Annotated	Mild	
COC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)cn2C)C1=O	ZINC000013557530	EE	Annotated	Mild	
C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccccn2)c1	ZINC000013558174	EE	Annotated	Anodyne	
COC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1	ZINC000013558388	EE	Annotated	Clean	
COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)cn2C)C1=O	ZINC000013558518	EE	Annotated	Mild	
CCCCN/C(N)=N/c1nc(-c2cccc(CNC(C)=O)n2)cs1	ZINC000013558599	EE	Annotated	Mild	
CC(C)C(OC(=O)NCC(=O)C(=O)NCc1cccs1)C(C)C	ZINC000013559101	EE	Annotated	Anodyne	
CCO[C@H]1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C	ZINC000013559505	EE	Annotated	Anodyne	
CCO[C@@H]1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C	ZINC000013559506	EE	Annotated	Anodyne	
C[C@](O)(CBr)C(=O)Nc1ccc(N)c(C(F)(F)F)c1	ZINC000013581057	EE	Annotated	Reactive	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12	ZINC000013585446	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(COC(=O)C(C)C)=CC[C@H]3O	ZINC000013585460	EE	Annotated	Mild	
CN(CCCC[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F	ZINC000013588608	EE	Annotated	Mild	
CN(C)NC(=O)Nc1cccc2c1C(=O)c1c(-c3ccco3)n[nH]c1-2	ZINC000013588752	EE	Annotated	Reactive	
O=C(c1cnsn1)N1CCC(CO)(Cc2cccc(F)c2)CC1	ZINC000013593511	EE	Annotated	Anodyne	 
COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CCSC)CC2	ZINC000013593966	EE	Annotated	Anodyne	 
COC(=O)CCC(=O)N1CCC[C@@](CO)(Cc2ccccc2C)C1	ZINC000013594655	EE	Annotated	Anodyne	 
COC(=O)CCC(=O)N1CCC[C@](CO)(Cc2ccccc2C)C1	ZINC000013594657	EE	Annotated	Anodyne	 
Cc1cccc(Cc2nnc(CCC(=O)N(C)[C@@H]3CCOC3)o2)c1	ZINC000013595586	EE	Annotated	Anodyne	 
Cc1cccc(Cc2nnc(CCC(=O)N(C)[C@H]3CCOC3)o2)c1	ZINC000013595589	EE	Annotated	Anodyne	 
c1csc([C@@H]2CCCN2c2nc3nonc3nc2NC2CC2)n1	ZINC000013595749	EE	Annotated	Anodyne	 
c1csc([C@H]2CCCN2c2nc3nonc3nc2NC2CC2)n1	ZINC000013595753	EE	Annotated	Anodyne	 
COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3)CC2)cc1	ZINC000013595917	EE	Annotated	Anodyne	 
Oc1c(/C=N/N2CCOCC2)c(C(F)(F)F)nn1-c1ccccc1	ZINC000013597597	EE	Annotated	Mild	 
CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@@H]1C)OCO3	ZINC000013604053	EE	Annotated	Anodyne	
CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@H]1C)OCO3	ZINC000013604055	EE	Annotated	Anodyne	
Cc1c(N2CCN(C)CC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000013605019	EE	Annotated	Anodyne	
CCCCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3OC(C)=O	ZINC000013605730	EE	Annotated	Mild	
CCCCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(C)=O	ZINC000013605732	EE	Annotated	Mild	
CNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cc(C)cc1C2=O	ZINC000013606026	EE	Annotated	Anodyne	
Cc1cc2c(c(C)c1C(=O)N(C)C)S(=O)(=O)c1ccccc1C2=O	ZINC000013606030	EE	Annotated	Anodyne	
CN(O)C(=O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2	ZINC000013606213	EE	Annotated	Anodyne	
CCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)NCC(=O)OC	ZINC000013609091	EE	Annotated	Mild	
O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1CC1CCCCC1	ZINC000013612246	EE	Annotated	Anodyne	
C[C@H](c1ccccc1)N1C(=O)c2c(c(O)c3nccnc3c2O)C1=O	ZINC000013612249	EE	Annotated	Anodyne	
C[C@@H](c1ccccc1)N1C(=O)c2c(c(O)c3nccnc3c2O)C1=O	ZINC000013612252	EE	Annotated	Anodyne	
Cc1ccc(CN2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)cc1	ZINC000013612275	EE	Annotated	Anodyne	
C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1	ZINC000013634821	EE	Annotated	Mild	 
COc1ccc(Br)cc1-c1ccc(C(=O)N=C(N)N)o1	ZINC000013642710	EE	Annotated	Mild	
O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccc(F)cc3)nn12	ZINC000013642897	EE	Annotated	Anodyne	
Cc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1	ZINC000013642902	EE	Annotated	Anodyne	
C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(C(=O)c2ccccc2)s1	ZINC000013646056	EE	Annotated	Anodyne	
C[C@H](C(=O)NS(C)(=O)=O)c1ccc(C(=O)c2ccccc2)s1	ZINC000013646058	EE	Annotated	Anodyne	
CCCN(CCC)c1c([N+](=O)[O-])cc(C(=N)NO)cc1[N+](=O)[O-]	ZINC000013648909	EE	Annotated	Bother	
CC(C)c1nc2ccc(Br)cc2c(=O)n1CC(=O)O	ZINC000013649915	EE	Annotated	Anodyne	
COC(=O)CC/N=C(\S)[C@]1(c2cccnc2)CCCC[S@]1=O	ZINC000013651014	EE	Annotated	Mild	
COC(=O)CC/N=C(\S)[C@]1(c2cccnc2)CCCC[S@@]1=O	ZINC000013651015	EE	Annotated	Mild	
O=C(O)CC/N=C(\S)[C@]1(c2cccnc2)CCCC[S@]1=O	ZINC000013651018	EE	Annotated	Mild	
O=C(O)CC/N=C(\S)[C@]1(c2cccnc2)CCCC[S@@]1=O	ZINC000013651019	EE	Annotated	Mild	
CCCN1C(=O)c2cc(Cl)c(Cl)cc2[C@@]12CC(=O)NC2=O	ZINC000013651395	EE	Annotated	Anodyne	
CCCN1C(=O)c2cc(Cl)c(Cl)cc2[C@]12CC(=O)NC2=O	ZINC000013651396	EE	Annotated	Anodyne	
O=P(O)(O)[C@@](Cl)(Br)[P@@](=O)(O)c1ccccc1	ZINC000013651458	EE	Annotated	Anodyne	
O=P(O)(O)[C@](Cl)(Br)[P@@](=O)(O)c1ccccc1	ZINC000013651459	EE	Annotated	Anodyne	
N[C@H]1C=C(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000013651582	EE	Annotated	Anodyne	
N[C@@H]1C=C(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000013651583	EE	Annotated	Anodyne	
Cc1c(C)c2c(c(C)c1O)[C@@H](C(=O)N1CCN(C)CC1)C(C)(C)O2	ZINC000013651883	EE	Annotated	Anodyne	
Cc1c(C)c2c(c(C)c1O)[C@H](C(=O)N1CCN(C)CC1)C(C)(C)O2	ZINC000013651884	EE	Annotated	Anodyne	
O=C1C(Cl)=C(Oc2cc(O)cc(O)c2)C(=O)c2c(O)ccc(O)c21	ZINC000013652344	EE	Annotated	Mild	
C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1	ZINC000013656435	EE	Annotated	Mild	 
C#CCNC(=O)C1=C[C@@H](c2ccccc2)[C@H](CCCO)[C@@H](OCC)O1	ZINC000013656457	EE	Annotated	Mild	 
C#CCNC(=O)C1=C[C@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1	ZINC000013656465	EE	Annotated	Mild	 
C#CCNC(=O)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1	ZINC000013656578	EE	Annotated	Mild	 
O=C(NC1CC1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1	ZINC000013657365	EE	Annotated	Anodyne	 
COCCNc1nc(C)cc(-c2cc(C(=O)NC3CCCC3)on2)n1	ZINC000013657596	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)COc1c3ccc(C(=O)N[C@@H](C)CO)cc3nn1-2	ZINC000013657627	EE	Annotated	Anodyne	 
O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1	ZINC000013657657	EE	Annotated	Anodyne	 
Cc1ccc(C(O)(COC(=O)C(C)C)COC(=O)C(C)C)c(O)c1	ZINC000013660234	EE	Annotated	Anodyne	 
C=C1CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21	ZINC000013661080	EE	Annotated	Mild	 
C=C1CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21	ZINC000013661082	EE	Annotated	Mild	 
NCCCC[C@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2	ZINC000013662175	EE	Annotated	Anodyne	 
NCCCNCCCCNCCC/N=C1/CCc2ccccc2N1	ZINC000013678633	EE	Annotated	Mild	
Nc1c(C(=O)c2cccc(C#CCO)c2)cnn1-c1ccc(F)cc1	ZINC000013683032	EE	Annotated	Mild	
Nc1c(C(=O)c2cccc(CCO)c2)cnn1-c1ccc(F)cc1	ZINC000013683069	EE	Annotated	Anodyne	
CNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl	ZINC000013684718	EE	Annotated	Mild	 
CCCCNC(=O)CSc1nc(O)cc(=O)n1C1CCCC1	ZINC000013685132	EE	Annotated	Anodyne	
CCCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1	ZINC000013687450	EE	Annotated	Mild	
Cc1cccc(CN2C(=O)c3ccccc3[C@@]3(CC(O)=NC3=O)C2=O)c1	ZINC000013737600	EE	Annotated	Anodyne	
N/C(=N/C(=O)NC1CCCCC1)N/N=C/c1c[nH]c2ccc(O)cc12	ZINC000013741844	EE	Annotated	Mild	
CC(C)(C)C1CS(=O)(=O)C(c2ccc(F)cc2)S(=O)(=O)C1	ZINC000013742130	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@@](=O)c1nccn1-c1ncccc1O	ZINC000013746085	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@](=O)c1nccn1-c1ncccc1O	ZINC000013746087	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@@](=O)c1nccn1-c1ccc(N)cn1	ZINC000013746121	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@](=O)c1nccn1-c1ccc(N)cn1	ZINC000013746123	EE	Annotated	Anodyne	
COc1cccnc1-n1ccnc1[S@@](=O)Cc1ccccc1N	ZINC000013746204	EE	Annotated	Anodyne	
COc1cccnc1-n1ccnc1[S@](=O)Cc1ccccc1N	ZINC000013746206	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@@](=O)c1nccn1-c1ncccn1	ZINC000013746253	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@](=O)c1nccn1-c1ncccn1	ZINC000013746255	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@@](=O)c1nccn1-c1cnccn1	ZINC000013746257	EE	Annotated	Anodyne	
CN(C)c1ccccc1C[S@](=O)c1nccn1-c1cnccn1	ZINC000013746259	EE	Annotated	Anodyne	
CC[C@@H](Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759692	EE	Annotated	Anodyne	
CC[C@H](Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759693	EE	Annotated	Anodyne	
CCC[C@@H](Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759712	EE	Annotated	Anodyne	
CCC[C@H](Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O	ZINC000013759713	EE	Annotated	Anodyne	
O=C1COc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3	ZINC000013760375	EE	Annotated	Anodyne	
O=C1CNc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3	ZINC000013760377	EE	Annotated	Anodyne	
CCCc1nnc2c(O)nc3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12	ZINC000013763202	EE	Annotated	Bother	
CCCc1nnc2c(O)nc3cc(-n4ccnc4)c([N+](=O)[O-])cc3n12	ZINC000013763214	EE	Annotated	Bother	
CSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(O)c(O)c(O)c1-2	ZINC000013779617	EE	Annotated	Clean	
CC(=O)OC[C@@H]1O[C@H](C#CCCc2ccccc2)C=C[C@@H]1OC(C)=O	ZINC000013782948	EE	Annotated	Mild	
CC(=O)OC[C@H]1O[C@H](C#CCCc2ccccc2)C=C[C@@H]1OC(C)=O	ZINC000013782949	EE	Annotated	Mild	
CC(=O)OC[C@H]1O[C@@H](c2ccc(C(C)=O)cc2)C=C[C@@H]1OC(C)=O	ZINC000013783015	EE	Annotated	Anodyne	
CC(=O)OC[C@H]1O[C@H](c2ccc(C(C)=O)cc2)C=C[C@@H]1OC(C)=O	ZINC000013783016	EE	Annotated	Anodyne	
CCC/C=C/[C@H]1C(=O)[C@H]2O[C@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000013783069	EE	Annotated	Anodyne	
CCC/C=C/[C@@H]1C(=O)[C@H]2O[C@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000013783070	EE	Annotated	Anodyne	
CCC/C=C/[C@H]1C(=O)[C@H]2O[C@H]2C2(OCC(CC)(CC)CO2)[C@H]1CO	ZINC000013783071	EE	Annotated	Anodyne	
CCC/C=C/[C@@H]1C(=O)[C@H]2O[C@H]2C2(OCC(CC)(CC)CO2)[C@H]1CO	ZINC000013783072	EE	Annotated	Anodyne	
C/C=C/[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@@H](OCOC)[C@@H]12	ZINC000013783075	EE	Annotated	Anodyne	
C/C=C/[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@H](OCOC)[C@@H]12	ZINC000013783076	EE	Annotated	Anodyne	
C/C=C/[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@@H](C)[C@H](OCOC)[C@@H]12	ZINC000013783077	EE	Annotated	Anodyne	
CC(=O)OC[C@H]1O[C@@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(C)=O	ZINC000013783120	EE	Annotated	Mild	
CC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(C)=O	ZINC000013783121	EE	Annotated	Mild	
Clc1cccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@H]3C4)c1	ZINC000013798000	EE	Annotated	Mild	
Clc1ccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@H]3C4)cc1	ZINC000013798005	EE	Annotated	Mild	
CCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(Cl)cc3n2n1	ZINC000013798613	EE	Annotated	Anodyne	
CCOC(=O)CCCn1cc(C#N)c2cc(OC)c(OC)cc2c1=O	ZINC000013800922	EE	Annotated	Mild	
O[C@H]1[C@@H](NC[C@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1	ZINC000013801208	EE	Annotated	Anodyne	
O[C@@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1	ZINC000013801211	EE	Annotated	Anodyne	
O[C@@H]1[C@H](NC[C@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1	ZINC000013801214	EE	Annotated	Anodyne	
CCCOc1ccc2[nH]c3cnc(C(=O)NN)c(COC)c3c2c1	ZINC000013803708	EE	Annotated	Reactive	
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1Cc1ccccc1	ZINC000013804137	EE	Annotated	Anodyne	
COc1cc(C#N)ccc1/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C	ZINC000013806480	EE	Annotated	Mild	
CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000013808058	EE	Annotated	Mild	
COC(=O)c1cccc(NC(=O)[C@@](C)(O)C(F)(F)F)c1Cl	ZINC000013808680	EE	Annotated	Anodyne	
O=C1N[C@@H](C(=O)NO)C[C@H]1c1cccc(Oc2ccc(F)cc2)c1	ZINC000013808793	EE	Annotated	Anodyne	
COc1ccc(/C=C2\NC(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1	ZINC000013815053	EE	Annotated	Anodyne	 
N#Cc1ccc(CS(=O)(=O)c2nnnn2C2CCCCC2)cc1	ZINC000013815204	EE	Annotated	Mild	
N#Cc1cccc(CS(=O)(=O)c2nnnn2C2CCCCC2)c1	ZINC000013815207	EE	Annotated	Mild	
CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C	ZINC000013816595	EE	Annotated	Mild	 
CCOC(=O)CN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C	ZINC000013816601	EE	Annotated	Mild	 
COC(=O)C(C(=O)OC)[C@H]1c2ccccc2C=C(C)N1C(=O)OC	ZINC000013817680	EE	Annotated	Anodyne	
COC(=O)C(C(=O)OC)[C@@H]1c2ccccc2C=C(C)N1C(=O)OC	ZINC000013817683	EE	Annotated	Anodyne	
C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCN3C=C2C1=O	ZINC000013817776	EE	Annotated	Mild	 
C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCN3C=C2C1=O	ZINC000013817779	EE	Annotated	Mild	 
CCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21	ZINC000013820205	EE	Annotated	Anodyne	
Cc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21	ZINC000013820257	EE	Annotated	Anodyne	
CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccc(F)cc4[C@@H]3C[C@@H]21	ZINC000013820258	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CN(C2c3ccccc3-c3ccccc32)C(=O)C1=O	ZINC000013820667	EE	Annotated	Anodyne	
CC(=O)OCn1c([S@@](=O)Cc2ccccn2)nc2ccccc21	ZINC000013820736	EE	Annotated	Anodyne	
CC(=O)OCn1c([S@](=O)Cc2ccccn2)nc2ccccc21	ZINC000013820738	EE	Annotated	Anodyne	
Cc1cc(I)cc2[nH]c(C(=O)O)cc(=O)c12	ZINC000013821205	EE	Annotated	Anodyne	 
COc1ccc(CN2C(=O)C3CC(c4ccc(N)cc4)(C3)C2=O)cc1	ZINC000013821344	EE	Annotated	Anodyne	
NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1	ZINC000013822154	EE	Annotated	Anodyne	
NC(=O)Cn1c(-c2ccc(Br)cc2)nc2cccnc21	ZINC000013824771	EE	Annotated	Anodyne	
CN(C)C(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2cccnc21	ZINC000013824787	EE	Annotated	Bother	
CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)nc2ccc(=O)[nH]c21	ZINC000013824881	EE	Annotated	Anodyne	
CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2ccccc2=O)[C@]1(C)O	ZINC000013825233	EE	Annotated	Bother	
COC(=O)c1ccc([C@@H](O)[C@H](C)C(=O)CC(=O)OC(C)(C)C)cc1	ZINC000013829240	EE	Annotated	Anodyne	 
COc1ccc(CN2CC[C@@H]3C=CC[C@@H](C(=O)O)[C@@H]3C2=O)cc1OC	ZINC000013829864	EE	Annotated	Anodyne	 
COc1ccc(CN2CC[C@@H]3C=CC[C@H](C(=O)O)[C@@H]3C2=O)cc1OC	ZINC000013829868	EE	Annotated	Anodyne	 
COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1	ZINC000013830039	EE	Annotated	Anodyne	 
COC(=O)C[C@@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1	ZINC000013830041	EE	Annotated	Anodyne	 
C=C1CN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21	ZINC000013830627	EE	Annotated	Mild	
C=C1CN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21	ZINC000013830629	EE	Annotated	Mild	
O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]46	ZINC000013831821	EE	Annotated	Anodyne	
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](n2ccccc2=O)[C@@H]1OC=O	ZINC000013832153	EE	Annotated	Mild	
N[C@H]1CCCC[C@@H]1NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000013833804	EE	Annotated	Anodyne	
O=C(NCC1CCNCC1)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000013833806	EE	Annotated	Anodyne	
COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccn2)c1O	ZINC000013833848	EE	Annotated	Reactive	
COc1ccc([C@H]2c3c(C)n[nH]c3C[C@](C)(O)[C@@H]2C(C)=O)cc1OC	ZINC000013837323	EE	Annotated	Anodyne	 
COc1ccc([C@H]2c3c(C)n[nH]c3C[C@](C)(O)[C@H]2C(C)=O)cc1OC	ZINC000013837326	EE	Annotated	Anodyne	 
COC(=O)c1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1	ZINC000013838682	EE	Annotated	Reactive	
CC(=O)Nc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1	ZINC000013838688	EE	Annotated	Reactive	
CC(=O)Nc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1	ZINC000013838690	EE	Annotated	Reactive	
O=[N+]([O-])c1ccc2nc(N3CCNCC3)c(Br)cc2c1	ZINC000013859354	EE	Annotated	Bother	in-vivo
COc1cc(-c2cc(OCCCN(C)C)n[nH]2)cc(OC)c1OC	ZINC000013861431	EE	Annotated	Anodyne	
Cn1c(-c2ccccn2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21	ZINC000013861448	EE	Annotated	Mild	
CC1=C(CCCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O	ZINC000013861888	EE	Annotated	Mild	
Cc1nccn1Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12	ZINC000013862997	EE	Annotated	Anodyne	
CC[C@@H](c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1ccnn1	ZINC000013863007	EE	Annotated	Anodyne	
CC[C@H](c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1ccnn1	ZINC000013863008	EE	Annotated	Anodyne	
CC[C@@H](c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cncn1	ZINC000013863009	EE	Annotated	Anodyne	
CC[C@H](c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cncn1	ZINC000013863010	EE	Annotated	Anodyne	
CC[C@@H](c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cnnc1	ZINC000013863011	EE	Annotated	Anodyne	
CC[C@H](c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cnnc1	ZINC000013863012	EE	Annotated	Anodyne	
CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccc(F)c(Br)c1	ZINC000013864221	EE	Annotated	Mild	
CN1[C@@H]2COC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2	ZINC000013889229	EE	Annotated	Anodyne	
O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1	ZINC000013890115	EE	Annotated	Anodyne	
C[C@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)NCc1ccccc1)C(=O)N2	ZINC000135592275	EE	Annotated	Anodyne	 
COC1=CC=C/C(=C\NN2CCN(c3ccc(C)cc3)CC2)C1=O	ZINC000135671547	EE	Annotated	Mild	 
CCc1oc([C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O)c(C)c(=O)c1C	ZINC000135937023	EE	Annotated	Anodyne	
CN(CCC#N)C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1	ZINC000136100267	EE	Annotated	Anodyne	 
COc1cc(CCN/C=C2\C=CC=CC2=O)c([N+](=O)[O-])cc1OC	ZINC000136326385	EE	Annotated	Mild	 
O=C(O)/C=C/c1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000136424655	EE	Annotated	Clean	
CC(C)(O)/C=C/C=C(/C=O)[C@H]1CC[C@@]2(C)[C@H](O)CC[C@]23COC(=O)[C@H]13	ZINC000136439155	EE	Annotated	Reactive	
CC(=O)C[C@@H]1O[C@H]2[C@@H]3[C@H]1C(C)=CC(=O)[C@@H]3[C@@H](C)CO[C@@]2(C)/C=C/C=O	ZINC000136482201	EE	Annotated	Reactive	
COc1cc2c(cc1OC)C(CC(=O)N1CCOCC1)=NC(C)(C)C2	ZINC000136526323	EE	Annotated	Anodyne	
CC[C@H]1[C@@H]2C[C@H]3c4c(c5ccccc5n4C)[C@H]4O[C@@H](O)[C@@H]2[C@H]4N3[C@@H]1O	ZINC000136648561	EE	Annotated	Anodyne	
C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000136689450	EE	Annotated	Anodyne	in-man
C=C1C(=O)[C@H]2O[C@@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@@]1(C)C(=O)[C@H](O)[C@@]23C	ZINC000136711708	EE	Annotated	Mild	
C[C@@]1([C@H](O)CO)C=C2CC[C@H]3[C@@](C)(CC(=O)C[C@@]3(C)CO)[C@@H]2CC1	ZINC000136719643	EE	Annotated	Anodyne	
Cc1cccc(-n2c(O)cc(=O)nc2SCC(=O)NC(C)(C)C)c1	ZINC000136735401	EE	Annotated	Anodyne	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@@H]23)[C@@H](O)CCC4(C)C)OC1=O	ZINC000136865596	EE	Annotated	Anodyne	in-man endogenous
C=C(CO)[C@H]1C=C2[C@@H](O)C[C@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)CO)[C@@H]2CC1	ZINC000136907421	EE	Annotated	Mild	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1	ZINC000136918511	EE	Annotated	Anodyne	
CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]1(C)O)[C@]42OO3	ZINC000136949832	EE	Annotated	Reactive	 
CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]1(C)O)[C@]42OO3	ZINC000136949871	EE	Annotated	Reactive	
O=C1C=Cc2ccccc2/C1=C/NN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	ZINC000136965839	EE	Annotated	Mild	 
O=C1C=Cc2ccccc2/C1=C/NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	ZINC000136965893	EE	Annotated	Mild	 
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO	ZINC000136975760	EE	Annotated	Anodyne	in-vivo
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO	ZINC000136975825	EE	Annotated	Anodyne	in-vivo
CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@H]1C	ZINC000137003350	EE	Annotated	Anodyne	
CN1CCN(c2cc3oc4cc(N(C)C)ccc4nc-3c(=O)c2)CC1	ZINC000137143557	EE	Annotated	Anodyne	 
COC1=C2N(C)C[C@@H]3OC(=O)c4cc5c(cc4[C@]23CCC1)OCO5	ZINC000137221302	EE	Annotated	Anodyne	
COCCc1c(C(=O)OC)[n+](=O)c2cc(Cl)c(Cl)cc2n1O	ZINC000137261229	EE	Annotated	Anodyne	 
COC(=O)c1c(Cc2ccccc2)n(O)c2ccc(OC)cc2[n+]1=O	ZINC000137261540	EE	Annotated	Anodyne	 
COC(=O)c1c(Cc2ccccc2)n(O)c2cc(F)c(F)cc2[n+]1=O	ZINC000137261791	EE	Annotated	Anodyne	 
C=C(C)[C@H]1[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)[C@H]4C(=O)[C@]1(O)[C@@](C)(O)C(=O)[C@]234	ZINC000137446581	EE	Annotated	Mild	
C[C@H]1COC(=O)[C@]2(O)C3=C(C(=O)[C@H]12)[C@H](O)C[C@H]1C(C)(C)CCC[C@]31C	ZINC000137458509	EE	Annotated	Mild	
C[C@@]12CC=C3NC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	ZINC000138041361	EE	Annotated	Anodyne	
C[C@@]12CC[C@H]3NC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	ZINC000138041463	EE	Annotated	Anodyne	
Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000138107613	EE	Annotated	Bother	
Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000138143213	EE	Annotated	Bother	
Nc1ccc2c(c1)[nH]c1[n+]2CCN(C[C@@H]2CCCN3CCCC[C@@H]23)C1	ZINC000138208005	EE	Annotated	Anodyne	 
Nc1ccc2c(c1)[nH]c1[n+]2CCN(C[C@H]2CCCN3CCCC[C@@H]23)C1	ZINC000138208178	EE	Annotated	Anodyne	 
CC[C@@]12CCCN3CCC(=O)c4ccccc4N(C(=O)[C@@H]31)[C@H](O)C2	ZINC000138210943	EE	Annotated	Anodyne	
COC(=O)/C=C\NC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)O)n1	ZINC000138265981	EE	Annotated	Anodyne	
C=C(CO)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@]3(C)CO)[C@@H]1O	ZINC000138360689	EE	Annotated	Mild	
CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]1(C)O)[C@]42OO3	ZINC000138505162	EE	Annotated	Reactive	
COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@@H]1CC=C3CCN(C)[C@H]3[C@H]21	ZINC000138533849	EE	Annotated	Anodyne	
C[C@]12C[C@H]1CC[C@@]1(C)[C@@H]3C[C@H]4OC(=O)C(CO)=C4C=C3[C@@H](O)C[C@H]21	ZINC000138545740	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](OC(C)=O)CC=C(COC(C)=O)[C@H]21	ZINC000138556528	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2C3=C(COC(C)=O)CC[C@@H](OC(C)=O)[C@]3(C)CC[C@@H]12	ZINC000138566994	EE	Annotated	Mild	
COc1c([C@H]2COc3cc(O)cc(O)c3C2=O)ccc2c1OCO2	ZINC000138629670	EE	Annotated	Anodyne	
CCCC[C@H](O)C#C[C@@H](O)/C=C\CCCCC[C@H](O)CC(=O)O	ZINC000138652407	EE	Annotated	Mild	
COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2=O	ZINC000138731985	EE	Annotated	Anodyne	 
O=C(O)/C=C/c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000138804461	EE	Annotated	Clean	
O=C1CCCCCNC(=O)CCCCCNC(=O)CCCCCN1	ZINC000138859645	EE	Annotated	Anodyne	
Cc1nc2ccccc2n(CC(=O)N/N=C/Cc2ccccc2)c1=O	ZINC000138866083	EE	Annotated	Reactive	 
O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc(O)c(O)c1	ZINC000138934295	EE	Annotated	Clean	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	ZINC000138945603	EE	Annotated	Mild	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	ZINC000138962870	EE	Annotated	Mild	
CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]1(C)O)[C@]42OO3	ZINC000139023514	EE	Annotated	Reactive	
O=C1NCCN(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc21	ZINC000139033151	EE	Annotated	Bother	
COC(=O)c1ccc(-c2c(C#N)n(O)c3cc(C)ccc3[n+]2=O)cc1	ZINC000139308283	EE	Annotated	Mild	 
COCCOC(=O)c1c(C)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O	ZINC000139322006	EE	Annotated	Anodyne	 
COC(=O)c1ccc(-c2c(C#N)n(O)c3cc(F)ccc3[n+]2=O)cc1	ZINC000139328273	EE	Annotated	Mild	 
CC(C)=C[C@@H]1C=C(C=O)[C@H]2CC[C@@]3(C)C[C@](O)(CC[C@@H]3O)[C@@H]2[C@H]1O	ZINC000139559536	EE	Annotated	Reactive	
c1cc2c(cc1NC1=NCCN1)Cc1ccc(NC3=NCCN3)cc1-2	ZINC000139648778	EE	Annotated	Anodyne	 
Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(N)=O)c2n1	ZINC000139665092	EE	Annotated	Anodyne	
Cc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(N)=O)c2n1	ZINC000139665875	EE	Annotated	Anodyne	
Cc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(O)c(O)c1C)O2	ZINC000139743648	EE	Annotated	Clean	
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C[C@@H](OC)O[C@H]1O2	ZINC000014414909	EE	Annotated	Anodyne	in-man biogenic
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C[C@H](OC)O[C@H]1O2	ZINC000014414912	EE	Annotated	Anodyne	in-man biogenic
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@@H](OC)O[C@H]1O2	ZINC000014414916	EE	Annotated	Anodyne	in-man biogenic
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@H](OC)O[C@H]1O2	ZINC000014414919	EE	Annotated	Anodyne	in-man biogenic
CC1=C[C@@H](O/C=C2\C(=O)O[C@@H]3[C@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O	ZINC000014416215	EE	Annotated	Anodyne	in-man
CC1=C[C@H](O/C=C2\C(=O)O[C@@H]3[C@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O	ZINC000014416217	EE	Annotated	Anodyne	in-man
CC1=C[C@@H](O/C=C2\C(=O)O[C@@H]3[C@@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O	ZINC000014416219	EE	Annotated	Anodyne	in-man
CC1=C[C@H](O/C=C2\C(=O)O[C@@H]3[C@@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O	ZINC000014416221	EE	Annotated	Anodyne	in-man
C=C[C@@]12CN3CC[C@@H]1[C@@](C(=O)OC)(CO2)c1[nH]c2ccccc2c1C3	ZINC000014421853	EE	Annotated	Mild	 
CCO[C@H]1c2ccc(O)c(O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000014436102	EE	Annotated	Clean	 
CCO[C@@H]1c2ccc(O)c(O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000014436104	EE	Annotated	Clean	 
COC(=O)c1cc2c(cn1)CCCN1CCC3=CC[C@H](OC)C[C@]321	ZINC000014440148	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)[C@@H](O)C=C1CCN3CCC2	ZINC000014440758	EE	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)O[C@@H]2C[C@H](COC(C)=O)CC/C=C(/C(=O)OC)CC[C@@H]12	ZINC000014453278	EE	Annotated	Mild	 
CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=CC=C[C@H]1OC(C)=O	ZINC000014489398	EE	Annotated	Anodyne	 
CC(=O)O[C@@H]1C=CC=C(COC(=O)c2ccccc2)[C@H]1OC(C)=O	ZINC000014489402	EE	Annotated	Anodyne	 
O=C1N=c2ccc(F)cc2=C1c1[nH]c2ccc(Cl)cc2c1NO	ZINC000140027949	EE	Annotated	Anodyne	in-vivo
CC1(C)c2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O[C@H]1CO	ZINC000140038952	EE	Annotated	Bother	
C[C@]1(O)CC[C@@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	ZINC000140055665	EE	Annotated	Reactive	
C[C@@]1(O)CC[C@@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	ZINC000140055807	EE	Annotated	Reactive	
C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	ZINC000140055958	EE	Annotated	Reactive	
C[C@@]1(O)CC[C@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	ZINC000140056122	EE	Annotated	Reactive	
CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@@]1(C)O[C@H]1[C@@H](C)C[C@H](O)CC	ZINC000140073560	EE	Annotated	Anodyne	
CCC(=O)C[C@H](C)[C@@H]1O[C@]1(C)/C=C/C(=O)N[C@H](CO)[C@@H](C)CC	ZINC000140073830	EE	Annotated	Anodyne	
CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@](C)(O)[C@@H]1O[C@H](CC)C[C@@H]1C	ZINC000140073983	EE	Annotated	Anodyne	
O=c1c2c([nH]n1-c1ccc(OC(F)F)cc1)[C@@H]1COCC[C@@H]1N=C2	ZINC000140078561	EE	Annotated	Anodyne	
O=c1c2c([nH]n1-c1ccc(OC(F)F)cc1)[C@H]1COCC[C@@H]1N=C2	ZINC000140078715	EE	Annotated	Anodyne	
O=c1c2c([nH]n1-c1ccc(OC(F)F)cc1)[C@@H]1COCC[C@H]1N=C2	ZINC000140078862	EE	Annotated	Anodyne	
O=c1c2c([nH]n1-c1ccc(OC(F)F)cc1)[C@H]1COCC[C@H]1N=C2	ZINC000140079011	EE	Annotated	Anodyne	
C=C1C[C@H](O)[C@@H]2O[C@@]2(C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@H]12	ZINC000140245895	EE	Annotated	Mild	
C[C@]1(CO)C(=O)OC[C@@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@H]12	ZINC000140493549	EE	Annotated	Anodyne	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)[C@H](O)CC[C@H]3O	ZINC000140521755	EE	Annotated	Mild	
NC(=O)/C(=C\c1ccc(/C=C/C(=O)NO)cc1)c1ccc(F)cc1	ZINC000140643264	EE	Annotated	Anodyne	 
C#C/C=C/C[C@@H](O)[C@H]1C[C@H](Br)[C@H](C[C@H]2O[C@@H]2CC)O1	ZINC000140650989	EE	Annotated	Reactive	
COc1cccc(C2=NN3C(=NN/C3=C3\C=CC=CC3=O)SC2)c1	ZINC000141095682	EE	Annotated	Mild	 
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCCCN)[C@@H]2CC1	ZINC000141174261	EE	Annotated	Anodyne	
Cc1nn2c(C(N)=O)nnc2cc1Cc1c(Cl)cccc1Cl	ZINC000141433993	EE	Annotated	Anodyne	 
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C\CC/C(C)=C/CC[C@@]3(CO)O[C@@H]3C[C@H]12	ZINC000141611155	EE	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C\CC[C@@]3(CO)O[C@@H]3C[C@H]12	ZINC000141611376	EE	Annotated	Mild	
CC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4(C)C)[C@@H](O)[C@H]23)OC1=O	ZINC000141665734	EE	Annotated	Anodyne	
CC(=O)N(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)c1cccc(Cl)c1	ZINC000141914321	EE	Annotated	Anodyne	 
CCc1cc(C(=O)OC)c(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)s1	ZINC000141917266	EE	Annotated	Anodyne	 
CCn1ncnc1[C@@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1	ZINC000142081496	EE	Annotated	Anodyne	 
CCn1ncnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1	ZINC000142081714	EE	Annotated	Anodyne	 
Cc1nnc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)o1	ZINC000142082336	EE	Annotated	Anodyne	 
Cc1nnc([C@@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)o1	ZINC000142082530	EE	Annotated	Anodyne	 
CCn1cnnc1[C@@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1	ZINC000142083200	EE	Annotated	Anodyne	 
CCn1cnnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1	ZINC000142083434	EE	Annotated	Anodyne	 
Cc1noc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)n1	ZINC000142084070	EE	Annotated	Anodyne	 
Cc1noc([C@@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)n1	ZINC000142084280	EE	Annotated	Anodyne	 
CCOC(=O)C[C@@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1	ZINC000142119157	EE	Annotated	Anodyne	
CCOC(=O)C[C@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1	ZINC000142119349	EE	Annotated	Anodyne	
CCOC(=O)C[C@@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	ZINC000142119564	EE	Annotated	Anodyne	
CCOC(=O)C[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	ZINC000142119768	EE	Annotated	Anodyne	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncccn2)n1	ZINC000142128872	EE	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncccn2)n1	ZINC000142129079	EE	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnn(C)c2)n1	ZINC000142149670	EE	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cnn(C)c2)n1	ZINC000142149871	EE	Annotated	Anodyne	 
COC(=O)c1ccc(OCc2c(-c3ccncn3)noc2C)nc1	ZINC000142193501	EE	Annotated	Anodyne	
CC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1	ZINC000142306524	EE	Annotated	Anodyne	 
COC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1	ZINC000142317953	EE	Annotated	Anodyne	 
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCCF)nc2)cc1	ZINC000142363879	EE	Annotated	Mild	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NCCF)nc2)cc1	ZINC000142364067	EE	Annotated	Mild	
CCOC(=O)[C@H]1C(=O)[C@H](C(C)=O)C(=O)C[C@@H]1C[C@@H](C)SCC	ZINC000142523572	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C(=O)C[C@@H]1C[C@@H](C)SCC	ZINC000142523777	EE	Annotated	Anodyne	 
CCOC(=O)[C@H]1C(=O)[C@H](C(C)=O)C(=O)C[C@H]1C[C@@H](C)SCC	ZINC000142523973	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C(=O)C[C@H]1C[C@@H](C)SCC	ZINC000142524187	EE	Annotated	Anodyne	 
CN1CCN(Cc2ccc(Cl)cc2Cl)[C@@H](C2=NCCN2C)C1	ZINC000142569718	EE	Annotated	Anodyne	
Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21	ZINC000142677912	EE	Annotated	Anodyne	 
CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)CN1CCCCCC1)C2=O	ZINC000142690923	EE	Annotated	Anodyne	 
O=CCCO[P@](=O)(NCCCl)N(CCCl)CCCl	ZINC000142701067	EE	Annotated	Reactive	
O=CCCO[P@@](=O)(NCCCl)N(CCCl)CCCl	ZINC000142701248	EE	Annotated	Reactive	
NC(=O)c1ccc(COCc2conc2-c2ccc(F)cn2)nc1	ZINC000142713192	EE	Annotated	Anodyne	
CCn1nnc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21	ZINC000142825693	EE	Annotated	Anodyne	 
CCc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)o1	ZINC000142904312	EE	Annotated	Anodyne	 
COCCNC(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1	ZINC000142920447	EE	Annotated	Anodyne	 
C[C@@H](CO)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F	ZINC000142945859	EE	Annotated	Anodyne	 
C[C@H](CO)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F	ZINC000142946067	EE	Annotated	Anodyne	 
C/C(=C\C=C\[C@H](C)/C=C/CC(C)C)[C@H]1[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O	ZINC000142955326	EE	Annotated	Anodyne	
O=C(O)c1ccc([C@](O)(S)c2c3ccccc3cc[n+]2[O-])cc1	ZINC000142971889	EE	Annotated	Mild	
C#C/C=C\C[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](Br)C[C@@H]2O	ZINC000143002284	EE	Annotated	Reactive	
C#C/C=C/C[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](Br)C[C@@H]2O	ZINC000143002495	EE	Annotated	Reactive	
Cc1noc(-c2c(O)nn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1	ZINC000143026061	EE	Annotated	Anodyne	 
COc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1F	ZINC000143066620	EE	Annotated	Anodyne	 
CCc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)n1	ZINC000143103158	EE	Annotated	Anodyne	 
Cc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1	ZINC000143108395	EE	Annotated	Anodyne	 
CCNC(=O)c1ccc(OCc2c(-c3ccncn3)noc2C)nc1	ZINC000143129633	EE	Annotated	Anodyne	
CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21	ZINC000143139111	EE	Annotated	Anodyne	 
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C(=O)C(C)=C[C@@H]12)[C@H](O)[C@](C)(O)C3=O	ZINC000143177706	EE	Annotated	Mild	
CS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)CC2	ZINC000143189782	EE	Annotated	Anodyne	 
CS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N)CC2	ZINC000143190010	EE	Annotated	Anodyne	 
CS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N)CC2	ZINC000143190216	EE	Annotated	Anodyne	 
CS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N)CC2	ZINC000143190437	EE	Annotated	Anodyne	 
O=S(=O)(c1ccccc1)c1cc(CO)c2oc3c(c2c1)CNCC3	ZINC000143333513	EE	Annotated	Anodyne	 
O=C(NC[C@H]1CCCNC1)c1ccnc2[nH]c(-c3cccs3)nc12	ZINC000143337671	EE	Annotated	Anodyne	 
O=C(NC[C@@H]1CCCNC1)c1ccnc2[nH]c(-c3cccs3)nc12	ZINC000143337871	EE	Annotated	Anodyne	 
Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)o1	ZINC000143436026	EE	Annotated	Anodyne	 
Cc1onc(-c2ccc(F)cn2)c1COCc1ccc(C(N)=O)cn1	ZINC000143456816	EE	Annotated	Anodyne	
Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ncco1	ZINC000143499045	EE	Annotated	Anodyne	 
CC1(C)Oc2cc3oc4ccc(O)cc4c(=O)c3c(O)c2C[C@H]1O	ZINC000143613191	EE	Annotated	Anodyne	 
CC1(C)Oc2cc3oc4ccc(O)cc4c(=O)c3c(O)c2C[C@@H]1O	ZINC000143613341	EE	Annotated	Bother	
C[C@H]1CCC[C@@H](C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O	ZINC000143617911	EE	Annotated	Anodyne	 
NC(=O)c1cccc2c1C(=O)N(CCN1CCCc3ccccc31)C2	ZINC000143624982	EE	Annotated	Anodyne	 
Cc1nc(C)c(CNc2nc(OCCO)nc(Cl)c2C)s1	ZINC000143678224	EE	Annotated	Anodyne	 
CC(C)(O)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CC[C@@]3(C)O[C@H](O)[C@@]12O3	ZINC000143685261	EE	Annotated	Reactive	
CCOc1ccccc1CCn1cccc(/C=C/C(=O)NO)c1=O	ZINC000143877189	EE	Annotated	Anodyne	 
CCOc1ccccc1CCCn1cccc(/C=C/C(=O)NO)c1=O	ZINC000143878939	EE	Annotated	Anodyne	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@]4(C)CO)C[C@H]23)OC1=O	ZINC000144050894	EE	Annotated	Anodyne	
Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCCBr	ZINC000144461116	EE	Annotated	Reactive	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)C(C)C)[C@@H]1[C@H]2O	ZINC000144494431	EE	Annotated	Mild	
Cc1c(-c2ccc(Oc3nccc4[nH]ncc34)cc2)n(C)c(=O)[nH]c1=O	ZINC000144573869	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)C(=C)[C@@H](C(C)(C)CCCO)C[C@H]3O	ZINC000144782570	EE	Annotated	Mild	
[C-]#[N+]C1=C2COCCN2C2=C(C(=O)OC2)[C@H]1c1ccc2[nH]nc(C)c2c1	ZINC000144804444	EE	Annotated	Reactive	
[C-]#[N+]C1=C2COCCN2C2=C(C(=O)OC2)[C@@H]1c1ccc2[nH]nc(C)c2c1	ZINC000144804630	EE	Annotated	Reactive	
CC(C)(O)C1=CC2=C[C@H](O)[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1=O	ZINC000144812014	EE	Annotated	Mild	
CSc1ncc2ccc3c(C(N)=O)cn(CC(C)(C)CN)c3c2n1	ZINC000144867072	EE	Annotated	Anodyne	 
CSc1ncc2ccc3c(C(N)=O)cn(C4CCNCC4)c3c2n1	ZINC000144912475	EE	Annotated	Anodyne	 
COC(=O)c1cccc2nc3c(C(=O)OC)ccc(OC)c3nc12	ZINC000014502725	EE	Annotated	Bother	 
CC(C)(O)[C@@H]1Cc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1	ZINC000014514261	EE	Annotated	Bother	 
CC(C)(O)[C@H]1Cc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1	ZINC000014514264	EE	Annotated	Bother	 
COc1c(/C=C/C(=O)O)c2c(c3occc13)OC[C@@H](C(C)(C)O)O2	ZINC000014558119	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H]1[C@H]3C(=CC[C@H]1OC2=O)CC[N+]3(C)[O-]	ZINC000014583801	EE	Annotated	Bother	
Cn1cc2c3c1C(=O)C(N/C=C/c1ccc(O)cc1)=CC3=[N+](C)CC2	ZINC000014585420	EE	Annotated	Mild	 
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)[C@@H]3CC1=O	ZINC000014587535	EE	Annotated	Mild	in-vitro biogenic
COc1cc(CCc2c(OC)cc3c(c2OC)OCO3)oc(=O)c1	ZINC000014589634	EE	Annotated	Anodyne	in-vitro biogenic
COc1cc2c3c4c1O[C@]1(OC)C[C@]4(CC[C@H]1O)C[C@@H]3N(C)CC2	ZINC000014594455	EE	Annotated	Anodyne	
O=C(c1ccc(O)cc1)[C@H]1O[C@@H]1C[C@H](O)CCc1ccc(O)cc1	ZINC000014594461	EE	Annotated	Anodyne	
Cc1c(O)cc(C[C@H](C)O)c2cc(C3=CC(=O)C[C@@H](C)O3)c(=O)oc12	ZINC000014594760	EE	Annotated	Mild	 
COc1c(O)c2c3c([n+](C)ccc3c1OC)C(=O)c1cccc(O)c1-2	ZINC000014610311	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@]1(COc3cc(O)cc(O)c3C1=O)C2	ZINC000014611375	EE	Annotated	Anodyne	in-vitro biogenic
CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)[C@@H](O)CC[C@@]2(C)[C@@H]13	ZINC000014612053	EE	Annotated	Anodyne	 
C/C=C(/CO)[C@@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@@H]1CO	ZINC000014612556	EE	Annotated	Anodyne	 
CC[C@]1(O)CN(C)CC/C1=C\C=C1/C(=O)Nc2c(OC)cccc21	ZINC000014612975	EE	Annotated	Anodyne	 
Cc1c(CO)cc(CO)c2c1Oc1c(C=O)cc(O)c(C)c1C(=O)O2	ZINC000014613513	EE	Annotated	Anodyne	 
C[C@]1(CCC2=CC(=O)OC2)C(=O)CC[C@@]23COC(=O)C2=CCC[C@@H]31	ZINC000014615253	EE	Annotated	Anodyne	 
CC(=O)c1c(O)c2c(c3c1OC(C)(C)C=C3)OC(C)(C)[C@H](O)[C@H]2O	ZINC000014616773	EE	Annotated	Anodyne	 
CC(=O)c1c(O)c2c(c3c1OC(C)(C)[C@H](O)[C@H]3O)OC(C)(C)C=C2	ZINC000014616781	EE	Annotated	Anodyne	 
COc1ccc(OC)c2c1C[C@@H](O)c1c(OC)ccc(O)c1C2=O	ZINC000014618198	EE	Annotated	Anodyne	 
COc1nc2c3c(ccc2c(OC)c1C[C@@H](O)C(C)(C)OC)OCO3	ZINC000014618555	EE	Annotated	Anodyne	 
O=CN1CCc2cc3c(c4c2[C@@H]1Cc1ccc2c(c1-4)OCO2)OCO3	ZINC000014618839	EE	Annotated	Anodyne	 
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(O)c(OC)cc42)[C@@H]3CC1=O	ZINC000014636215	EE	Annotated	Mild	
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(OC)cc42)[C@@H]3CC1=O	ZINC000014636217	EE	Annotated	Mild	
C[C@@H](O)C[C@H]1O[C@@H]1/C=C\C=C\c1cc2cc(O)cc(O)c2c(=O)o1	ZINC000014637321	EE	Annotated	Anodyne	
COc1cc([C@@H](OC)[C@H](C)OC(C)=O)cc(OC)c1OC(C)=O	ZINC000014638091	EE	Annotated	Anodyne	 
COc1c(OC)c(OC)c2c(c1O)c(=O)c1cccc(O)c1n2C	ZINC000014639440	EE	Annotated	Bother	in-man
COc1cc2c(c(O)c1OC)c(=O)c1ccc(OC)c(OC)c1n2C	ZINC000014639461	EE	Annotated	Bother	 
Oc1c2c(cc3c1-c1c4c(cc5c1[C@H](C3)NCC5)OCO4)OCO2	ZINC000014639614	EE	Annotated	Anodyne	in-vitro biogenic
O=c1c2c(oc3c(O)c4c(c(O)c13)OCO4)-c1c(O)cccc1CO2	ZINC000014639742	EE	Annotated	Anodyne	in-vitro biogenic
Oc1ccc([C@H]2OC[C@@H]3[C@@H](c4cc(O)c(O)c(O)c4)OC[C@H]23)cc1O	ZINC000014641297	EE	Annotated	Clean	
COc1c(O)ccc([C@@H]2COc3cc(O)cc(O)c3C2=O)c1OC	ZINC000014645816	EE	Annotated	Anodyne	 
COc1c(O)ccc([C@H]2COc3cc(O)cc(O)c3C2=O)c1OC	ZINC000014645818	EE	Annotated	Anodyne	 
COc1ccc([C@H]2COc3cc(O)cc(O)c3C2=O)c(OC)c1O	ZINC000014645822	EE	Annotated	Anodyne	in-vitro biogenic
COc1cc(OC)c([C@@H]2COc3cc(O)cc(O)c3C2=O)cc1OC	ZINC000014645832	EE	Annotated	Anodyne	in-vitro biogenic
COc1cc2c(cc1[C@@H]1COc3cc(O)cc(O)c3C1=O)OCO2	ZINC000014645836	EE	Annotated	Anodyne	in-man
COc1cc2c(cc1[C@H]1COc3cc(O)cc(O)c3C1=O)OCO2	ZINC000014645838	EE	Annotated	Anodyne	in-man
COc1cc2c(c3c1OCO3)C(=O)c1c(O)cc(C)c(OC)c1C2=O	ZINC000014647391	EE	Annotated	Clean	 
COc1cc2c(c(O)c1C)C(=O)c1c(O)c(OC)cc(OC)c1C2=O	ZINC000014647517	EE	Annotated	Clean	 
COc1cc(OC)c2c(c1OC)C(=O)c1c(cc(O)c(C)c1O)C2=O	ZINC000014647519	EE	Annotated	Clean	 
COc1cc([C@@H]2COc3cc(O)c(C)c(O)c3C2=O)c(O)cc1O	ZINC000014647627	EE	Annotated	Anodyne	 
COc1cc([C@H]2COc3cc(O)c(C)c(O)c3C2=O)c(O)cc1O	ZINC000014647629	EE	Annotated	Anodyne	in-vitro biogenic
CCCc1cc(O)c2c(c1-c1cc(O)cc(=O)o1)C[C@@H](O)CC2=O	ZINC000014650431	EE	Annotated	Anodyne	 
O=C1C(=O)C(c2ccc(O)cc2)=C2OCOC2=C1c1ccc(O)cc1	ZINC000014652659	EE	Annotated	Mild	 
C[C@]1([C@H](O)CO)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]23C)C1	ZINC000014656898	EE	Annotated	Anodyne	
C=C(C)[C@H](O)Cc1c(OC)c2ccc(OC)c(OC)c2n(C)c1=O	ZINC000014679261	EE	Annotated	Mild	 
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C=O)CC2	ZINC000014679734	EE	Annotated	Mild	 
O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CCO	ZINC000014681394	EE	Annotated	Anodyne	
CC(=O)C1=c2oc3c(c2Oc2ccccc21)C(=O)C(C)(C)C(=O)C=3C	ZINC000014682420	EE	Annotated	Anodyne	in-vitro biogenic
C=C(C)[C@H](O)Cc1c(OC)c2cc(OC)cc(OC)c2n(C)c1=O	ZINC000014682494	EE	Annotated	Mild	 
COC(=O)[C@H](C)CCc1c(OC)c2ccc3c(c2n(C)c1=O)OCO3	ZINC000014682508	EE	Annotated	Anodyne	 
C=C(C)[C@H](Cc1c(OC)c2ccc3c(c2n(C)c1=O)OCO3)OC	ZINC000014682517	EE	Annotated	Mild	 
C[N+]1([O-])CCc2cc3c(c4c2[C@H]1[C@@H](O)c1cccc(O)c1-4)OCO3	ZINC000014683261	EE	Annotated	Bother	 
CC(=O)OCc1cc2c([nH]c3ccccc32)c([C@@H](O)COC(C)=O)n1	ZINC000014684143	EE	Annotated	Anodyne	 
CN1C(=O)[C@@H]2c3cc4c(cc3C[C@H]1c1cc3c(cc12)OCO3)OCO4	ZINC000014685302	EE	Annotated	Anodyne	 
C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@H](CO)[C@H]1C[C@H]24	ZINC000014685655	EE	Annotated	Anodyne	 
CCCC(=O)c1c(O)cc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O	ZINC000014686482	EE	Annotated	Clean	 
c1cc2c(c3c1C[C@@]14O[C@@H]3N[C@@H]1Cc1cc3c(cc14)OCO3)OCO2	ZINC000014686870	EE	Annotated	Anodyne	
CC1(C)C2=CC[C@H]3C[C@@](C)([C@@H](O)CO)CC[C@]3(C)[C@H]2C[C@@H](O)[C@H]1O	ZINC000014688214	EE	Annotated	Anodyne	
O=C(O)[C@@H]1Cc2ccc(O)c3c2C(=Cc2ccc(O)c(O)c2O3)C1=O	ZINC000014690036	EE	Annotated	Mild	in-man biogenic
O=C(O)[C@H]1Cc2ccc(O)c3c2C(=Cc2ccc(O)c(O)c2O3)C1=O	ZINC000014690038	EE	Annotated	Mild	in-man
CO[C@@H]1C=CC2=CC(=O)N3CCCc4cc5c(cc4[C@]23C1)OCO5	ZINC000014692289	EE	Annotated	Anodyne	 
CO[C@@H]1C=CC2=CCN3CCC(=O)c4cc5c(cc4[C@]23C1)OCO5	ZINC000014692296	EE	Annotated	Anodyne	 
CO[C@H]1CC=C2CCN3CC[C@@H](O)c4cc5c(cc4[C@]23C1)OCO5	ZINC000014692325	EE	Annotated	Anodyne	
COC(=O)c1c(O)cc(C)c2c1C(=O)C(=O)C1=C2O[C@H](C)C1(C)C	ZINC000014693105	EE	Annotated	Mild	 
C=C[C@@]12CN(C)CC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2	ZINC000014693443	EE	Annotated	Mild	
C=C[C@@]12CNCC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2	ZINC000014693450	EE	Annotated	Mild	 
CC(C)=CCOc1ccc(C[C@H]2C(=O)N(C)C(=S)C(=O)N2C)cc1	ZINC000014709096	EE	Annotated	Anodyne	 
COC1=CC(=O)c2cc3c4c(cc(OC)c(O)c4c2C1=O)CCN3C	ZINC000014711498	EE	Annotated	Mild	 
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C	ZINC000014714114	EE	Annotated	Anodyne	
C[N+]1([O-])C[C@@H](O)c2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3	ZINC000014715509	EE	Annotated	Bother	 
CC1=C[C@@H](O/C=C2/C(=O)O[C@H]3C4=C(C[C@@H]23)[C@@H](O)CCC4(C)C)OC1=O	ZINC000014717647	EE	Annotated	Anodyne	in-man endogenous
CC1=C[C@H](O/C=C2/C(=O)O[C@H]3C4=C(C[C@@H]23)[C@@H](O)CCC4(C)C)OC1=O	ZINC000014717649	EE	Annotated	Anodyne	in-man endogenous
CC(C)[C@@H](O)c1cc2c([nH]1)C(=O)c1cc([C@H](O)C(C)C)[nH]c1C2=O	ZINC000014721890	EE	Annotated	Clean	 
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(=O)CC[C@@H]3O	ZINC000014723533	EE	Annotated	Mild	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)[C@H](O)CCC3=O	ZINC000014723541	EE	Annotated	Mild	
O=C1C[C@@H]2C(=C3c4c2ccc(O)c4[C@H](O)C[C@H]3O)c2cccc(O)c21	ZINC000014724604	EE	Annotated	Anodyne	
COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](O)C2=O	ZINC000014728161	EE	Annotated	Anodyne	 
COc1c(O)c2c(c(O)c1OC)C(=O)[C@H](Cc1ccc(O)cc1)CO2	ZINC000014758456	EE	Annotated	Anodyne	in-man
COc1c(O)c2c(c(O)c1OC)C(=O)[C@@H](Cc1ccc(O)cc1)CO2	ZINC000014758458	EE	Annotated	Anodyne	in-man
CCOCc1c(O)cc2c(c1O)C(=O)c1ccc(OC)c(O)c1C2=O	ZINC000014758506	EE	Annotated	Clean	in-vitro biogenic
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@](C)(CO)CC[C@@H](O)[C@]3(C)[C@@]2(O)CC1	ZINC000014759378	EE	Annotated	Mild	
O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc2c(c1)OCO2	ZINC000014760223	EE	Annotated	Clean	 
COc1cc(C)cc(O)c1C(=O)c1c(OC)cc(O)cc1C(=O)O	ZINC000014761001	EE	Annotated	Anodyne	 
C[C@@H]1C[C@H]2OC(=O)C3=C2[C@@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000014765313	EE	Annotated	Anodyne	 
C[C@H]1C[C@H]2OC(=O)[C@@H]3C[C@@H](O)CC(=C23)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000014765327	EE	Annotated	Anodyne	 
COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2COC(C)=O	ZINC000014774883	EE	Annotated	Bother	in-vitro biogenic
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]23C)[C@@H]1C	ZINC000014777605	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]23C)[C@@H]1C	ZINC000014777610	EE	Annotated	Mild	in-man
COc1ccc(C[C@H]2C(=O)c3c(O)c(C)c(O)c(C)c3O[C@H]2O)cc1	ZINC000014811088	EE	Annotated	Anodyne	 
COc1ccc(C[C@@H]2C(=O)c3c(O)c(C)c(O)c(C)c3O[C@H]2O)cc1	ZINC000014811090	EE	Annotated	Anodyne	in-vitro biogenic
CCOCc1c(O)cc2c(c1O)C(=O)c1cccc(OC)c1C2=O	ZINC000014811230	EE	Annotated	Clean	 
CCC[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000014811467	EE	Annotated	Clean	 
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@]2(CO)C(=O)O[C@@H]([C@H]3O)[C@@H]21	ZINC000014812350	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@]2(CO)C(=O)O[C@@H]([C@H]3O)[C@@H]21	ZINC000014812352	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@@H]([C@H]3O)[C@H]12	ZINC000014812353	EE	Annotated	Mild	in-man endogenous
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@]2(CO)C(=O)O[C@@H]([C@H]3O)[C@@H]21	ZINC000014812355	EE	Annotated	Mild	in-man endogenous
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1C[C@H]3O	ZINC000014812493	EE	Annotated	Mild	in-vitro biogenic
C=C(C)[C@H](O)Cc1c(O)cc2c(c1O)c(=O)c1cccc(O)c1n2C	ZINC000014819120	EE	Annotated	Mild	 
CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(C)=O	ZINC000014826950	EE	Annotated	Anodyne	 
COc1c2c(c(O)c3c1C(=O)C1=C(C3=O)[C@@H](C)O[C@@H](C)C1)OCO2	ZINC000014827932	EE	Annotated	Mild	
COc1c2c(c(OC)c3c1C(=O)C1=C(C3=O)[C@@H](C)O[C@@H](C)C1)OCO2	ZINC000014827940	EE	Annotated	Mild	 
CCCCC[C@@H]1CCCCC[C@@H](O)C[C@@H](O)[C@@H](O)/C=C/C(=O)O1	ZINC000014852772	EE	Annotated	Anodyne	 
CCCCC[C@H]1CCCCC[C@@H](O)C[C@@H](O)[C@@H](O)/C=C/C(=O)O1	ZINC000014852774	EE	Annotated	Anodyne	 
CCCCC[C@@H]1CCCCC[C@H](O)C[C@@H](O)[C@@H](O)/C=C/C(=O)O1	ZINC000014852778	EE	Annotated	Anodyne	 
CN1C(=N)N(C)[C@@H](Cc2c[nH]c3cc(Br)ccc23)C1=O	ZINC000014854578	EE	Annotated	Anodyne	 
COc1cc2c3c(cc4c(c3c1OC)C(=O)[C@@H](O)CC4)N(C)CC2	ZINC000014856579	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@H]1CCCCCCCCCC[C@H](O)[C@@H](O)[C@@H](O)/C=C/C(=O)O1	ZINC000014857134	EE	Annotated	Anodyne	
CC[C@H](C)[C@@H]1C[C@@H]([C@H](C)CC)C=C1[C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O	ZINC000014858355	EE	Annotated	Anodyne	in-man endogenous
CC[C@H](C)[C@H]1C=C([C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O)[C@H]([C@@H](C)CC)C1	ZINC000014858356	EE	Annotated	Anodyne	in-man endogenous
CC[C@H](C)[C@@H]1C[C@H]([C@H](C)CC)C=C1[C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O	ZINC000014858357	EE	Annotated	Anodyne	in-man endogenous
CC[C@H](C)[C@@H]1C[C@H]([C@@H](C)CC)C=C1[C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O	ZINC000014858358	EE	Annotated	Anodyne	in-man endogenous
CNCCc1cn(C)c2c1C(=O)c1c(-c3ccc(O)cc3)c[nH]c1C2=O	ZINC000014888125	EE	Annotated	Clean	 
CNCCc1c[nH]c2c1C(=O)c1c(-c3ccc(O)cc3)c[nH]c1C2=O	ZINC000014888131	EE	Annotated	Clean	 
CCc1s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(C)c1C	ZINC000014944848	EE	Annotated	Bother	
CC(C)c1cn(C)/c(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)s1	ZINC000014944854	EE	Annotated	Bother	
C=Cc1s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(C)c1C	ZINC000014944865	EE	Annotated	Bother	
NC(=O)c1nn(-c2ccc(-c3ncc[nH]3)cc2)c2c1ccc1[nH]ncc12	ZINC000014945808	EE	Annotated	Anodyne	
CNCC#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2	ZINC000014947101	EE	Annotated	Mild	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](C)O)c21	ZINC000014947102	EE	Annotated	Mild	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](C)O)c21	ZINC000014947103	EE	Annotated	Mild	
COc1cc2c(cc1O)[C@@H]1[C@@H](O)c3cc4c(cc3[N+]1(C)CC2)OCO4	ZINC000014947722	EE	Annotated	Clean	
Cc1cccc2c1[C@]13O[C@H](C)[C@]4(C)C[C@H]5OC(=O)[C@@]1(C)[C@@H]5[C@]34C(=O)O2	ZINC000014950697	EE	Annotated	Anodyne	 
Cc1ccc(OCc2cc(C(=O)NC[C@@H]3COCCO3)no2)cc1C	ZINC000014951504	EE	Annotated	Anodyne	 
Cc1ccc(OCc2cc(C(=O)NC[C@H]3COCCO3)no2)cc1C	ZINC000014951510	EE	Annotated	Anodyne	 
Cc1cc(-c2nnc(CCC(=O)NCCc3ccccc3F)o2)no1	ZINC000014951707	EE	Annotated	Anodyne	 
CC(C)[C@H]1CN(C)CCN1c1nc2nonc2nc1NC1CCCC1	ZINC000014954031	EE	Annotated	Anodyne	 
CCOC(=O)Cn1nc(C)c2c(=O)c3cc(Cl)ccc3n(O)c21	ZINC000014959933	EE	Annotated	Anodyne	
NC(=O)c1sc(N)nc1-c1cccc(I)c1	ZINC000014960929	EE	Annotated	Anodyne	
Cc1c(CO)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O	ZINC000014965049	EE	Annotated	Anodyne	
COc1ccc2c(c1)C=C(CN1CC[C@@]3(CCCN(C)C3=O)C1)CO2	ZINC000014969322	EE	Annotated	Anodyne	 
COc1ccc2c(c1)C=C(CN1CC[C@]3(CCCN(C)C3=O)C1)CO2	ZINC000014969326	EE	Annotated	Anodyne	 
O=C(CCCn1cncn1)N[C@@H]1CCCN(C2CCCCCC2)C1	ZINC000014977647	EE	Annotated	Anodyne	 
O=C(CCCn1cncn1)N[C@H]1CCCN(C2CCCCCC2)C1	ZINC000014977650	EE	Annotated	Anodyne	 
CCN(CC)C(=O)c1cn(C2CCN(Cc3ccco3)CC2)nn1	ZINC000014981588	EE	Annotated	Anodyne	
O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(Cc3cccs3)nc12	ZINC000145128595	EE	Annotated	Anodyne	 
O=C(NCCc1cnc[nH]1)c1ccnc2nc(-c3cccs3)[nH]c12	ZINC000145145143	EE	Annotated	Anodyne	 
C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(O)(CO)CO)COC(=O)[C@@H]12	ZINC000145211989	EE	Annotated	Mild	 
C=C([C@H](O)/C=C/[C@@](C)(O)CO)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	ZINC000145395879	EE	Annotated	Mild	
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3[C@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O	ZINC000145636760	EE	Annotated	Anodyne	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3[C@@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O	ZINC000145637164	EE	Annotated	Anodyne	 
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@H]5C(=O)OC	ZINC000145708704	EE	Annotated	Anodyne	
CC(=O)N1c2ccccc2[C@@]23CCN4C[C@H]5[C@@H](C)OC[C@@H]([C@H]12)[C@H]5C[C@H]43	ZINC000145935891	EE	Annotated	Anodyne	
CC(=O)N1c2ccccc2[C@@]23CCN4C[C@H]5[C@H](C)OC[C@@H]([C@H]12)[C@H]5C[C@H]43	ZINC000145936107	EE	Annotated	Anodyne	
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)C(=O)CCC4(C)C)OC1=O	ZINC000146386599	EE	Annotated	Mild	
O=C1Nc2ccccc2[C@]12/C(=N/CC1CC1)NC(=S)N2CC1CC1	ZINC000146450706	EE	Annotated	Mild	
O=C1Nc2ccccc2[C@@]12/C(=N/CC1CC1)NC(=S)N2CC1CC1	ZINC000146450898	EE	Annotated	Mild	
CCOC(=O)[C@@H]1CN(C2c3ccccc3-c3ccccc32)C(=O)C1=O	ZINC000146518461	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000146622157	EE	Annotated	Anodyne	
CC(C)c1nnc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)[nH]1	ZINC000146697681	EE	Annotated	Anodyne	
N#Cc1c([C@H]2C[C@@H]2CO)[nH]c(SCc2cccc(F)c2F)nc1=O	ZINC000146720279	EE	Annotated	Anodyne	 
C=Cc1cncc(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CNC[C@@H]3[C@H]2C)c1	ZINC000146809319	EE	Annotated	Anodyne	
O[C@@H]1C[C@H]2CC[C@@H]3N4CCC[C@@H]5CCC[C@H]([C@@H]54)[C@H]4OC[C@H](C1)[C@@H]2N43	ZINC000147309217	EE	Annotated	Anodyne	 
CCCC[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1	ZINC000147344134	EE	Annotated	Anodyne	 
CCCC[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1	ZINC000147344391	EE	Annotated	Anodyne	 
CC(C)(C)c1nsc(NC(=O)[C@@H]2CCCN2C2CCOCC2)n1	ZINC000147469094	EE	Annotated	Anodyne	 
O=S(=O)(c1ccc(CO)cc1)c1ccc2oc3c(c2c1)CNCC3	ZINC000147469874	EE	Annotated	Anodyne	 
N#Cc1cc([C@]23CO[C@@H](CF)C[C@H]2CSC(N)=N3)c(F)cc1F	ZINC000147750169	EE	Annotated	Anodyne	 
Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CC(C)C)c1	ZINC000147781421	EE	Annotated	Anodyne	
CCc1ncnc(-c2ccc(OC)nc2)c1C#Cc1ccc(N)nc1	ZINC000148328101	EE	Annotated	Mild	
CCc1ncnc(-c2ccnc(OC)c2)c1C#Cc1ccc(N)nc1	ZINC000148859709	EE	Annotated	Mild	
Cc1ccc2c(c1)-c1c(ccc3[nH]c(C(=O)O)cc(=O)c13)S2(=O)=O	ZINC000149035480	EE	Annotated	Anodyne	
O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)(=O)c1ccccc1-3	ZINC000149035724	EE	Annotated	Anodyne	
Cc1cccc2c1S(=O)(=O)c1ccc3[nH]c(C(=O)O)cc(=O)c3c1-2	ZINC000149037716	EE	Annotated	Anodyne	
CC(=O)c1cccc2c1CCN1C(=O)CN=C(n3cnc(C)c3)C=C21	ZINC000149142298	EE	Annotated	Anodyne	
C=Cc1cccc2c1CCN1C(=O)CN=C(n3cnc(COC)c3)C=C21	ZINC000149150598	EE	Annotated	Anodyne	
CCc1ncnc(N2CCC(CO)CC2)c1C#Cc1ccc(C)nc1	ZINC000149154046	EE	Annotated	Mild	
CCc1ncnc(N2CCC(C)(O)CC2)c1C#Cc1ccc(C)nc1	ZINC000149155810	EE	Annotated	Mild	
COc1cc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)ccn1	ZINC000149163197	EE	Annotated	Anodyne	
CCOc1ccc(CCNC(=O)C2=C(C)OCCO2)cc1OCC	ZINC000149169495	EE	Annotated	Anodyne	
COc1cccc(C2=NCC(=O)N3CCc4c(OC)cccc4C3=C2)n1	ZINC000149208746	EE	Annotated	Anodyne	
CCc1ncnc(N2CCC(OC)CC2)c1C#Cc1ccc(N)nc1	ZINC000149222357	EE	Annotated	Mild	
NC(=O)c1ccncc1N1CCN(c2ccc3ncsc3c2)C1=O	ZINC000149229701	EE	Annotated	Anodyne	
CCc1ncnc(N2CCC[C@@H](CO)C2)c1C#Cc1ccc(C)nc1	ZINC000149278957	EE	Annotated	Mild	
CCc1ncnc(N2CCC[C@H](CO)C2)c1C#Cc1ccc(C)nc1	ZINC000149279186	EE	Annotated	Mild	
NC1=N[C@@]2(CO1)c1cc(Br)c(F)cc1OCC21CC1	ZINC000149297926	EE	Annotated	Anodyne	 
NC1=N[C@]2(CO1)c1cc(Br)c(F)cc1OCC21CC1	ZINC000149298143	EE	Annotated	Anodyne	 
CCc1ncnc(N2CCC3(CC2)COC3)c1C#Cc1ccc(N)nc1	ZINC000149402372	EE	Annotated	Mild	
N#Cc1ccnc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1	ZINC000149861810	EE	Annotated	Anodyne	 
N#Cc1ccnc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1	ZINC000149862020	EE	Annotated	Anodyne	 
Cc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)cc(C#N)n1	ZINC000149875817	EE	Annotated	Anodyne	 
Cc1nc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)ccc1C#N	ZINC000149890471	EE	Annotated	Anodyne	 
Cn1cc(-c2cnc3nnn(Cc4cc5cnccc5s4)c3n2)cn1	ZINC000149916261	EE	Annotated	Anodyne	 
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@@]4(O)CO	ZINC000149954751	EE	Annotated	Anodyne	
Cc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2F)cc(C#N)n1	ZINC000149956792	EE	Annotated	Anodyne	 
Cc1nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2F)ccc1C#N	ZINC000149958757	EE	Annotated	Anodyne	 
O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccncc1	ZINC000001508261	EE	Annotated	Reactive	 
O=C(O)C(=O)Cc1cc(Br)c(O)c(Br)c1	ZINC000001529910	EE	Annotated	Anodyne	in-vitro
N#CCCNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21	ZINC000001537648	EE	Annotated	Mild	
CCCCCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O	ZINC000001551194	EE	Annotated	Anodyne	
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C)NC1=O	ZINC000001560626	EE	Annotated	Mild	 
CN1c2ccccc2S(=O)(=O)n2c(COc3ccccc3)nnc21	ZINC000001589183	EE	Annotated	Anodyne	
COc1ccc2c(c1OC(C)=O)C1=CC(=O)CC[C@]13CCN[C@H]3C2	ZINC000001611735	EE	Annotated	Mild	
COc1ccc2c(c1OC(C)=O)C1=CC(=O)CC[C@]13CCN[C@@H]3C2	ZINC000001611736	EE	Annotated	Mild	
COc1ccc2c(c1OC(C)=O)C1=CC(=O)CC[C@@]13CCN[C@H]3C2	ZINC000001611737	EE	Annotated	Mild	
COc1ccc2c(c1OC(C)=O)C1=CC(=O)CC[C@@]13CCN[C@@H]3C2	ZINC000001611738	EE	Annotated	Mild	
O=C(NCCNCCO)c1cccc2ccc(-c3ccccc3)nc12	ZINC000001613468	EE	Annotated	Anodyne	
COC(=O)c1nc(C(=O)OC)c2c([nH]c3ccccc32)c1C(=O)OC	ZINC000001613931	EE	Annotated	Anodyne	
O=C1CC(C[C@H](O)[C@H]2CCCC[C@H]2O)CC(=O)N1Cc1ccccc1	ZINC000001616369	EE	Annotated	Anodyne	
O=C1CC(C[C@H](O)[C@@H]2CCCC[C@H]2O)CC(=O)N1Cc1ccccc1	ZINC000001616370	EE	Annotated	Anodyne	
O=C1CC(C[C@H](O)[C@H]2CCCC[C@@H]2O)CC(=O)N1Cc1ccccc1	ZINC000001616371	EE	Annotated	Anodyne	
O=C1CC(C[C@H](O)[C@@H]2CCCC[C@@H]2O)CC(=O)N1Cc1ccccc1	ZINC000001616372	EE	Annotated	Anodyne	
CCOc1ccc2c(c1)[n+]([O-])c(-c1ccccc1Cl)c(N)[n+]2[O-]	ZINC000001616532	EE	Annotated	Anodyne	
Nc1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000001616543	EE	Annotated	Anodyne	
C[C@@]12C(=O)N(CCN)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21	ZINC000001620036	EE	Annotated	Anodyne	
C[C@]12C(=O)N(CCN)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21	ZINC000001620037	EE	Annotated	Anodyne	
C[C@@]12C(=O)N(CCN)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21	ZINC000001620038	EE	Annotated	Anodyne	
C[C@]12C(=O)N(CCN)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21	ZINC000001620039	EE	Annotated	Anodyne	
C[C@@H](C(N)=O)N(C)C(=O)c1cc2ccccc2[n+](Cc2ccccc2)c1	ZINC000001620261	EE	Annotated	Anodyne	
COC(=O)Cc1nn2c(nc1=O)sc1ccc3ccccc3c12	ZINC000001622606	EE	Annotated	Bother	
O=C(O)CCc1nn2c(nc1=O)sc1ccc3ccccc3c12	ZINC000001622607	EE	Annotated	Bother	
COc1ccc([C@@]2(O)c3c(ccc(O)c3OC)[C@H]2OC)c(OC)c1	ZINC000001624592	EE	Annotated	Anodyne	
COc1cccc([C@@]2(O)c3c(ccc(O)c3OC)[C@H]2OC)c1OC	ZINC000001624596	EE	Annotated	Anodyne	
O[C@H]1OC[C@@H](COc2cc(Cl)c(Cl)cc2Cl)O[C@@H]1O	ZINC000001624610	EE	Annotated	Anodyne	
CC1(C)COC(C23C4C5C2C2C3C4C52I)=N1	ZINC000001626433	EE	Annotated	Anodyne	
CN(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C)C(C)(C)C)C(C)(C)C	ZINC000001626443	EE	Annotated	Anodyne	
NC(=O)c1csc(CCCCCCc2nc(C(N)=O)cs2)n1	ZINC000001628992	EE	Annotated	Anodyne	 
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1	ZINC000001629410	EE	Annotated	Bother	
COc1cc2c(c(OC)c1)C(=O)C(=O)C(CC1(C)OCCCO1)=C2	ZINC000001630442	EE	Annotated	Mild	
CS(=O)(=O)c1c(N)c2nc(Cl)cn2c2nc3ccccc3nc12	ZINC000001630870	EE	Annotated	Bother	
O=C1C(Br)=C(Br)C(=O)c2ccc(=O)ccc21	ZINC000001631902	EE	Annotated	Mild	
CN(C(=O)C12C3C4C1C1C2C3C41I)C(C)(C)C	ZINC000001631973	EE	Annotated	Anodyne	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1O	ZINC000001632056	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1O	ZINC000001632057	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@@H]1c1cccc(O)c1	ZINC000001632058	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@H]1c1cccc(O)c1	ZINC000001632059	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc(O)cc1	ZINC000001632068	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@H]1c1ccc(O)cc1	ZINC000001632069	EE	Annotated	Reactive	
COc1ccc(C(=O)NNC(=O)c2nsc3ccccc23)cc1	ZINC000001633444	EE	Annotated	Reactive	
CCOc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1	ZINC000001633596	EE	Annotated	Anodyne	 
Cc1[nH]c(=O)nc2c1[C@H](NCCCN(C)C)c1cc(Cl)ccc1N2	ZINC000001634541	EE	Annotated	Anodyne	
CSCCCNC(=O)c1csc(-c2csc(CCN)n2)n1	ZINC000001634824	EE	Annotated	Anodyne	 
COC1=C(OC)C(=O)c2cc(SC)c(=O)c(SC)cc2C1=O	ZINC000001634945	EE	Annotated	Mild	
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2ccc(Cl)cc2)n1	ZINC000001635049	EE	Annotated	Anodyne	
COc1ccc2c3c1O[C@@H]1C(OC)(OC)C[C@@]4(C=C2)CN(C)CC[C@@]314	ZINC000001636356	EE	Annotated	Anodyne	 
C=CCn1c(=O)c2ccccc2[n+]2c(C)c(C(=O)OCC)sc12	ZINC000001636467	EE	Annotated	Mild	
COc1ccc(N2C(=O)C(=O)C3(CCCCC3)C2=O)c(OC)c1OC	ZINC000001639046	EE	Annotated	Anodyne	
CCOC(=O)Cc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12	ZINC000001642077	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cc(O)cc2c1NCCC2	ZINC000001642737	EE	Annotated	Bother	
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(CC)c1=S	ZINC000001644421	EE	Annotated	Anodyne	
Nc1n2nc(-c3ccccc3)sc2n[n+]1CC(=O)c1ccccc1	ZINC000001644507	EE	Annotated	Mild	
CCOC(=O)NC(OCCN(C)C)(C(F)(F)F)C(F)(F)F	ZINC000001644582	EE	Annotated	Anodyne	
N#Cc1cnc(N)nc1NCC1(CO)CC(CCc2ccccc2)C1	ZINC000001645708	EE	Annotated	Mild	
Nc1ncc(N)c(NCC2(CO)CC(CCc3ccccc3)C2)n1	ZINC000001645710	EE	Annotated	Anodyne	
Nc1nc(Cl)cc(NCC2(CO)CC(OCc3ccccc3)C2)n1	ZINC000001645733	EE	Annotated	Anodyne	
C=CC[C@]1(OCc2ccccc2)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	ZINC000001646911	EE	Annotated	Mild	 
CC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41NC(=O)OC(C)(C)C	ZINC000001647632	EE	Annotated	Anodyne	
O=c1onc2n1-c1cc(Cl)ccc1C(=S)N1CSC[C@@H]21	ZINC000001649461	EE	Annotated	Anodyne	
O=c1onc2n1-c1ccc(Cl)cc1C(=S)N1CSC[C@@H]21	ZINC000001649464	EE	Annotated	Anodyne	
CNC(=O)N(CCC#N)CCCN(C(=O)N(C)C)c1ccccc1	ZINC000001651314	EE	Annotated	Mild	
CC1(C)O[C@@H]2O[C@H](C(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000001651479	EE	Annotated	Anodyne	 
CC(=O)c1cc(S(=O)(=O)c2ccc(O)c(C(C)=O)c2)ccc1O	ZINC000001651545	EE	Annotated	Anodyne	
C=CCN1CC[C@](O)(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1	ZINC000001653343	EE	Annotated	Mild	
CCOC(=O)c1csc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)n1	ZINC000001653383	EE	Annotated	Mild	
Cc1c2c(n(CCc3ccccc3)c1C)NN=C(C#N)S2(=O)=O	ZINC000001653546	EE	Annotated	Mild	
COc1ccc(N2CCN(c3ccc4c(c3)NCC(=O)N4)CC2)cc1	ZINC000001653930	EE	Annotated	Clean	
C/C(=C\C(=O)O)C(=O)N(C)c1ccccc1I	ZINC000001654050	EE	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CC(=O)N1CCCC[C@H]1C21OCCO1	ZINC000001654410	EE	Annotated	Anodyne	
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000001654977	EE	Annotated	Mild	
CCOC(=O)/C(C(=O)Nc1ccc(Cl)cc1)=C(/N)N1CCCC1	ZINC000001655329	EE	Annotated	Anodyne	
O=c1cc(N2CCCC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1	ZINC000001655340	EE	Annotated	Anodyne	 
O=C(NCCO)Nc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O	ZINC000001656559	EE	Annotated	Anodyne	
CNC(=O)Oc1ccc(-c2cn3cc(OC(=O)NC)ccc3n2)cc1	ZINC000001657517	EE	Annotated	Anodyne	
CC#CC#C/C=C1/O[C@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@@H]2O[C@H]12	ZINC000001658904	EE	Annotated	Mild	
COC(=O)c1nc2n(n1)-c1ccccc1C(=O)N(Cc1ccccc1)C2	ZINC000001659352	EE	Annotated	Anodyne	
COC(=O)/C=C1\CCCN1CCc1cc2c(cc1CC#N)OCO2	ZINC000001659613	EE	Annotated	Mild	
CC(=O)N1NC(c2ccccc2)=NC(=O)[C@H]1c1cc(C)c(O)c(C)c1	ZINC000001661582	EE	Annotated	Anodyne	
O[C@@]1(c2ccc(Cl)cc2)c2c(ccc3c2OCO3)C2=NCCN21	ZINC000001662061	EE	Annotated	Anodyne	
CCOC(OCC)[C@@H](CCc1ccccc1)c1c(N)nc(N)[nH]c1=O	ZINC000001662802	EE	Annotated	Anodyne	
C=C[C@H](CCc1ccc(C(=O)OCC)cc1)c1c(N)nc(N)[nH]c1=O	ZINC000001662804	EE	Annotated	Mild	
Cc1c(C(=O)NC(C)(C)C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	ZINC000001662904	EE	Annotated	Anodyne	
NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCCC1	ZINC000001662950	EE	Annotated	Anodyne	
COC(=O)c1c(O)ccc2c1c1c(n2C)C(=O)c2ccccc2C1=O	ZINC000001663094	EE	Annotated	Clean	
C=CCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	ZINC000001663174	EE	Annotated	Mild	
COC(=O)[C@@H]1C[C@]23C=CCN4C[C@H]([C@@H]2C)[C@@]2(c5ccccc5N[C@@H]12)[C@@H]43	ZINC000001704487	EE	Annotated	Anodyne	
COc1ccccc1/C=C/C=N/NC(=O)CCc1c(C)n[nH]c1O	ZINC000001741144	EE	Annotated	Reactive	
CCCSC1=C(N2CC2)C(=O)C(SCCC)=C(N2CC2)C1=O	ZINC000001746215	EE	Annotated	Mild	 
COCCN1C(=O)C(=O)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1	ZINC000001824871	EE	Annotated	Anodyne	
COCCN1C(=O)C(=O)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1	ZINC000001824872	EE	Annotated	Anodyne	
Cc1ccc(SC[C@@H](CF)OCn2cc(F)c(=O)[nH]c2=O)cc1	ZINC000001855781	EE	Annotated	Anodyne	
COc1ccc(-n2cnc3c(NC(C)(C)C(=O)O)ncnc32)cc1	ZINC000001858678	EE	Annotated	Anodyne	
CCN(CC)C(=S)SS(=O)(=O)c1ccccc1C(=O)O	ZINC000001860822	EE	Annotated	Reactive	
Cc1c2c(n(CCc3ccccc3)c1C)N(C)N=C(C#N)S2(=O)=O	ZINC000001860828	EE	Annotated	Mild	
CN(C)c1ccc(/C=C2\N=C(N/N=C/c3ccccc3)NC2=O)cc1	ZINC000001863888	EE	Annotated	Mild	
C=CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	ZINC000001912793	EE	Annotated	Mild	
COC1CCN(c2nc3nonc3nc2NCc2ccccc2)CC1	ZINC000015065727	EE	Annotated	Anodyne	 
Cc1cc(CN(C)C[C@@]2(O)CCCN(CC3CCCCC3)C2=O)on1	ZINC000015065742	EE	Annotated	Anodyne	 
Cc1cc(CN(C)C[C@]2(O)CCCN(CC3CCCCC3)C2=O)on1	ZINC000015065743	EE	Annotated	Anodyne	 
C[C@@H](CO)C1=C2CC=C(C=O)[C@H]3C(=O)[C@H](O)[C@H](C)[C@@H]3C[C@@]2(C)CC1	ZINC000015109023	EE	Annotated	Reactive	
C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@H]1O	ZINC000015114057	EE	Annotated	Mild	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000015119069	EE	Annotated	Mild	
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(O)c2O)cc1O	ZINC000015122068	EE	Annotated	Clean	 
COC1=CC(=O)[C@@]2(O)C[C@H]3[C@H](c4ccccc4C3(C)C)[C@@H](O)C2=C1	ZINC000015122218	EE	Annotated	Mild	
COc1cc2c(=O)oc3c4c(cc5c(=O)oc(c1OC)c2c35)OCO4	ZINC000015150757	EE	Annotated	Bother	 
CO[C@@H]1O[C@@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159846	EE	Annotated	Clean	in-man endogenous
CO[C@H]1O[C@@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159847	EE	Annotated	Clean	in-man endogenous
CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159848	EE	Annotated	Clean	in-man endogenous
CO[C@H]1O[C@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159849	EE	Annotated	Clean	in-man endogenous
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@]2(C)[C@@H](O)OC[C@H]21)COC3=O	ZINC000015166330	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@]2(C)C(=O)OC[C@H]21)COC3=O	ZINC000015166338	EE	Annotated	Mild	in-vitro biogenic
C[C@@H]1C=C2OC(=O)C3=C2[C@H](C[C@@H](O)C3)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000015169846	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3C[C@H]2O	ZINC000015203897	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])C[C@H]2O	ZINC000015203900	EE	Annotated	Bother	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C(=O)C=C1CCN3CC2	ZINC000015204026	EE	Annotated	Mild	 
COc1cc2c(c(O)c1Cl)C(=O)c1c(O)cc(C=O)cc1C2=O	ZINC000015212809	EE	Annotated	Clean	 
CC(=O)c1c(O)cc(O)cc1C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1	ZINC000015214955	EE	Annotated	Anodyne	in-vitro biogenic
COC1=CC(=O)c2c(cc3c4c(cc5c(c24)OCO5)CCN3C)C1=O	ZINC000015216310	EE	Annotated	Mild	 
COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=C[C@@]14O[C@H]4CN3CCC2	ZINC000015217669	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=C[C@@]14O[C@H]4CN3CCC2	ZINC000015217670	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@]13C[C@H](OC)C=C[C@@]14O[C@H]4CN3CCC2	ZINC000015217671	EE	Annotated	Anodyne	in-vitro biogenic
COc1ccc2c(c1O)-c1c(O)c(OC)cc3cc[n+](C)c(c13)C2=O	ZINC000015257692	EE	Annotated	Anodyne	 
O=C1O/C(=C/c2ccc(O)c(O)c2)C(=O)C(c2ccc(O)cc2)=C1O	ZINC000015263894	EE	Annotated	Mild	in-man
COc1c(O)ccc2c1O[C@@H]1c3cc(O)cc(O)c3CO[C@@H]1C2=O	ZINC000015265609	EE	Annotated	Anodyne	 
COc1c2c3c(c4c1OCO4)-c1ccc(O)cc1[C@@](C)(O)C3=NCC2	ZINC000015265661	EE	Annotated	Anodyne	 
COc1c2c3c(c4c1OCO4)-c1ccc(O)cc1[C@](C)(O)C3=NCC2	ZINC000015265663	EE	Annotated	Anodyne	 
COc1cc(O)cc2c1-c1c3c(cc4c1C(=NCC4)[C@@]2(C)O)OCO3	ZINC000015265665	EE	Annotated	Anodyne	 
COc1c(O)c2c3c(c1OC)CCN=C3[C@](C)(O)c1cc(O)ccc1-2	ZINC000015265673	EE	Annotated	Anodyne	 
COc1c(O)c(OC)c2c3c1CCN=C3[C@](C)(O)c1cc(O)ccc1-2	ZINC000015265681	EE	Annotated	Anodyne	 
COc1c(O)c(OC)c2c3c1CCN=C3[C@@](C)(O)c1cc(O)ccc1-2	ZINC000015265683	EE	Annotated	Anodyne	 
CC(C)(O)[C@H](O)Cc1c(O)c(C=O)cc2c1[nH]c1c(O)cccc12	ZINC000015272369	EE	Annotated	Anodyne	 
CC(C)(O)[C@H](O)Cc1c(O)c(C=O)cc2c1[nH]c1cc(O)ccc12	ZINC000015272375	EE	Annotated	Anodyne	 
C/C=C(/C)C(=O)OC[C@@](C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1	ZINC000015273849	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C(/C)C(=O)OC[C@](C)(O)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1	ZINC000015273852	EE	Annotated	Anodyne	 
CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](O)[C@@H]1OC(=O)CC(C)C	ZINC000015274162	EE	Annotated	Mild	
COCCOc1cnc(Nc2ccc([C@H]3CNCCO3)cc2F)nc1	ZINC000150033170	EE	Annotated	Anodyne	
COCCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1	ZINC000150034721	EE	Annotated	Anodyne	
Cc1nc2c(s1)CCN(C(=O)c1cc3ncc(Cl)cn3n1)CC2	ZINC000150224417	EE	Annotated	Anodyne	 
O=C(c1cc2ncc(Cl)cn2n1)N1CCc2ncsc2CC1	ZINC000150250277	EE	Annotated	Anodyne	 
CC[C@@H](C)N1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000150327192	EE	Annotated	Anodyne	 
CC[C@H](C)N1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000150327395	EE	Annotated	Anodyne	 
CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2	ZINC000150338658	EE	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2	ZINC000150338659	EE	Annotated	Anodyne	 
CC1(C)Oc2cc(O)c3c(=O)c4ccccc4[nH]c3c2C(=O)[C@@H]1O	ZINC000153730227	EE	Annotated	Bother	 
C=C1[C@H]2OC(=O)C=C(C)[C@H]2C[C@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@H]12	ZINC000154116081	EE	Annotated	Mild	 
COc1cc2c3c(cc4c(c3c1OC)C(=O)[C@H](O)CC4)N(C)CC2	ZINC000154357149	EE	Annotated	Anodyne	 
CC1=C(C)C(=O)[C@@](C)(C2=C(O)[C@@H]([C@H](O)c3ccccc3)NC2=O)C1	ZINC000154962591	EE	Annotated	Mild	 
COc1ccc(CNc2nc3nc4c(c(O)n3n2)CCCC4)cc1	ZINC000015668941	EE	Annotated	Anodyne	 
CCc1cc(O)n2nc(NCc3cccc(OC)c3OC)nc2n1	ZINC000015668952	EE	Annotated	Anodyne	 
CCCc1cc(O)n2nc(NCc3cccc(OC)c3OC)nc2n1	ZINC000015668955	EE	Annotated	Anodyne	 
CCc1cc(O)n2nc(NCc3cc(OC)ccc3OC)nc2n1	ZINC000015668956	EE	Annotated	Anodyne	 
CCCc1cc(O)n2nc(NCc3cc(OC)ccc3OC)nc2n1	ZINC000015668959	EE	Annotated	Anodyne	 
CCc1c(C)nc2nc(NCc3cccc(OC)c3OC)nn2c1O	ZINC000015668996	EE	Annotated	Anodyne	 
CCc1c(C)nc2nc(NCc3cc(OC)ccc3OC)nn2c1O	ZINC000015669004	EE	Annotated	Anodyne	 
CCCOc1c(Cl)cc(/C=C2/NC(=S)NC2=O)cc1OC	ZINC000015684586	EE	Annotated	Anodyne	 
Cc1ccsc1CN1CCc2nc(N3CCN(C)CC3)ncc2C1	ZINC000015779380	EE	Annotated	Anodyne	 
Cc1cc(C)cc(NC(=O)CSCc2cc(O)n3ncnc3n2)c1	ZINC000015785772	EE	Annotated	Anodyne	 
CCc1cc(C(=O)NN/C=C2\C=CC(=O)C=C2O)c2ccccc2n1	ZINC000015885214	EE	Annotated	Reactive	 
COC(=O)N1C(=O)[C@@](c2ccc(OC)cc2)(C(C)C)N1C(=O)OC	ZINC000015924751	EE	Annotated	Anodyne	 
COC(=O)N1C(=O)[C@](c2ccc(OC)cc2)(C(C)C)N1C(=O)OC	ZINC000015924756	EE	Annotated	Anodyne	 
NC(=O)CCn1c(C(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1[O-]	ZINC000015934846	EE	Annotated	Anodyne	 
CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)NN/C=C1/C=CC=N1)CO2	ZINC000015934881	EE	Annotated	Reactive	 
CC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)NN/C=C1/C=CC=N1)CO2	ZINC000015934882	EE	Annotated	Reactive	 
O=C(NCc1ccco1)C1(S(=O)(=O)c2ccccc2)CC=CC1	ZINC000015934982	EE	Annotated	Anodyne	 
O=Cc1ccccc1-c1cn(CN2C(=O)c3ccccc3C2=O)nn1	ZINC000015935311	EE	Annotated	Anodyne	 
CC1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1	ZINC000015936398	EE	Annotated	Anodyne	
CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000015937160	EE	Annotated	Bother	 
O=S1(=O)CCOCCCN1Cc1ccccc1Br	ZINC000015937282	EE	Annotated	Anodyne	 
O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(C(F)(F)F)c1)O3	ZINC000015937312	EE	Annotated	Anodyne	 
CCN1C(C)=C(C(=O)OC)[C@H](c2cccs2)N/C1=N\CCOC	ZINC000015937426	EE	Annotated	Mild	 
Cc1ccc(N(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1	ZINC000015941760	EE	Annotated	Anodyne	 
Cc1cc2c(cc1S(=O)(=O)N(C)C1CCCCC1)OCC(=O)N2	ZINC000015941779	EE	Annotated	Anodyne	 
Cc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1	ZINC000015943851	EE	Annotated	Anodyne	 
COC1=C/C(=C/NNc2nc3ccccc3s2)C=C([N+](=O)[O-])C1=O	ZINC000015952519	EE	Annotated	Mild	 
CCOC1=C/C(=C/NNc2nn3cnnc3c3ccccc23)C=CC1=O	ZINC000015952888	EE	Annotated	Mild	 
CCOC1=C/C(=C/NNc2nncc(-c3ccccc3)n2)C=CC1=O	ZINC000015953241	EE	Annotated	Mild	 
CN(Cc1nc(-c2cnccn2)no1)Cc1[nH]nc2c1CCCCC2	ZINC000015961910	EE	Annotated	Anodyne	 
O=C(CNC(=O)c1ccccc1F)N/N=C\C=C\c1ccccc1	ZINC000015967953	EE	Annotated	Reactive	 
Cc1nnc(N/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)n1N	ZINC000015973629	EE	Annotated	Mild	 
CCOC(=O)c1cnc2c(/N=N\c3ccccc3)c(N)nn2c1N	ZINC000015974468	EE	Annotated	Clean	 
COc1ccc(/C=N\n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1	ZINC000015987677	EE	Annotated	Mild	 
COc1cccc(/C=N\n2c(S)nnc2-c2cc(C)n[nH]2)c1OC	ZINC000015987700	EE	Annotated	Mild	 
COc1ccc(/C=N\n2c(S)nnc2-c2cc(C)n[nH]2)cc1OC	ZINC000015987768	EE	Annotated	Mild	 
C[C@@H](CO)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C	ZINC000156754338	EE	Annotated	Mild	 
O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1	ZINC000016052256	EE	Annotated	Anodyne	in-vivo
N#Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000016129080	EE	Annotated	Mild	
O=C1N=C(O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3O)o2)C(=O)N1	ZINC000016677885	EE	Annotated	Clean	 
COC(=O)[C@@H](CC(=O)c1ccc(Br)cc1)n1cncn1	ZINC000016844436	EE	Annotated	Anodyne	 
COC(=O)[C@H](CC(=O)c1ccc(Br)cc1)n1cncn1	ZINC000016844439	EE	Annotated	Anodyne	 
C=C1C[C@@H](O)[C@@H]2O[C@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12	ZINC000165583596	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)[C@@H](O)C[C@@H]1C3	ZINC000165978271	EE	Annotated	Mild	
CC(C)=C[C@@H]1C=C(C=O)[C@H]2CC[C@@]3(C)C[C@](O)(CC[C@H]3O)[C@@H]2[C@H]1O	ZINC000166189997	EE	Annotated	Reactive	
CC(C)[C@@]1(O)CC[C@@]2(C)C[C@H]3[C@](C)(O)C=C[C@H](O)[C@]3(C)C(=O)C[C@@H]21	ZINC000166190941	EE	Annotated	Anodyne	
CC(C)/C=C/C=C(\CO)[C@H]1CC[C@@]2(C)C[C@](O)(CC[C@H]2O)[C@@H]1CO	ZINC000166357768	EE	Annotated	Anodyne	
CC(C)=C[C@@H]1C=C(C=O)[C@H]2CC[C@@]3(C)C[C@@]4(O[C@@H]4C[C@H]3O)[C@@H]2[C@H]1O	ZINC000166433720	EE	Annotated	Reactive	
COc1cc(O)c2c(c1)OC[C@]1(Cc3cc(O)c(OC)cc31)C2=O	ZINC000166439289	EE	Annotated	Anodyne	
C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O	ZINC000166794629	EE	Annotated	Mild	
CC1(C)O[C@]2(C)[C@H]3C[C@H]4O[C@]2(C[C@H]1Br)O[C@@]4(C)C[C@@H]3O	ZINC000166797795	EE	Annotated	Reactive	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@H]4OC4(C)C)O[C@@H]3OC[C@@H]12	ZINC000166804603	EE	Annotated	Mild	
CC[C@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@H]3C1=O	ZINC000168109074	EE	Annotated	Anodyne	
N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1	ZINC000168355103	EE	Annotated	Mild	
COC(=O)Cc1c(O)cc(Br)c(O)c1Br	ZINC000169113587	EE	Annotated	Anodyne	
NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	ZINC000169253435	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C\CC/C(C)=C\CC[C@@]3(CO)O[C@@H]3C[C@H]12	ZINC000169292312	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(/C)CC/C=C(/C)[C@H]2O	ZINC000169292508	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(/C)CC/C=C(\C)[C@H]2O	ZINC000169292509	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(\C)CC/C=C(/C)[C@H]2O	ZINC000169292510	EE	Annotated	Mild	
CCCCC[C@H]1CCCCC[C@@H](O)C[C@H](O)[C@H](O)/C=C\C(=O)O1	ZINC000169293889	EE	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)c1	ZINC000169293956	EE	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)c1	ZINC000169293957	EE	Annotated	Anodyne	 
CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)c1	ZINC000169293958	EE	Annotated	Anodyne	 
CCCCC[C@@H]1CCCCC[C@H](O)C[C@H](O)[C@@H](O)/C=C\C(=O)O1	ZINC000169293973	EE	Annotated	Anodyne	
CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C/Cc2ccccc21	ZINC000169294037	EE	Annotated	Anodyne	
C[C@@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	ZINC000169294134	EE	Annotated	Anodyne	 
CC(C)OC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1	ZINC000169295038	EE	Annotated	Anodyne	 
CC(C)OC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1	ZINC000169295039	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Oc1ccccc1	ZINC000169295069	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Oc1ccccc1	ZINC000169295070	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)Oc1ccccc1	ZINC000169295071	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Oc1ccccc1	ZINC000169295072	EE	Annotated	Anodyne	 
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1	ZINC000169295387	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1	ZINC000169295388	EE	Annotated	Anodyne	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1	ZINC000169295389	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1	ZINC000169295390	EE	Annotated	Anodyne	
CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000169296313	EE	Annotated	Anodyne	 
C1CCCC(N2CN=C(N[C@H]3N[C@@H]4CCCC[C@H]4S3)NC2)CC1	ZINC000169300421	EE	Annotated	Anodyne	
C1CCCC(N2CN=C(N[C@@H]3N[C@@H]4CCCC[C@H]4S3)NC2)CC1	ZINC000169300422	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)c1ccccc1Cl	ZINC000169300484	EE	Annotated	Anodyne	 
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1Cl	ZINC000169300486	EE	Annotated	Anodyne	 
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)c1ccccc1Cl	ZINC000169300488	EE	Annotated	Anodyne	 
O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1Cl	ZINC000169300490	EE	Annotated	Anodyne	 
CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CC/C=C/Cc2ccccc21	ZINC000169302445	EE	Annotated	Anodyne	
C=CCNC(=S)NN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C(C)C)CC1	ZINC000169302818	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C(C)C)C=C[C@@]2(C)CC1	ZINC000169302819	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C(C)C)CC1	ZINC000169302820	EE	Annotated	Mild	
CC(=O)N1C[C@@H](CO)[C@@H](N(C)C(=O)C(C)(C)C)C[C@H]1c1ccccc1	ZINC000169303058	EE	Annotated	Anodyne	 
CCCCNC(=O)[C@@H]1c2ccccc2OCC(=O)N1CC(F)(F)F	ZINC000169304055	EE	Annotated	Anodyne	 
CCCCNC(=O)[C@H]1c2ccccc2OCC(=O)N1CC(F)(F)F	ZINC000169304057	EE	Annotated	Anodyne	 
C=CCNC(=S)NN1C(=O)[C@H]2[C@@H]3C[C@@H](C(C)C)[C@H](C=C3C)[C@@H]2C1=O	ZINC000169304343	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@H]2[C@@H]3C[C@@H](C(C)C)[C@H](C=C3C)[C@H]2C1=O	ZINC000169304345	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@H]2[C@H]3C=C(C)[C@@H](C[C@H]3C(C)C)[C@H]2C1=O	ZINC000169304349	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@@H]2[C@@H]3C[C@@H](C(C)C)[C@H](C=C3C)[C@H]2C1=O	ZINC000169304351	EE	Annotated	Mild	
O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1cccc(Cl)c1	ZINC000169304352	EE	Annotated	Anodyne	 
O=C(COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1cccc(Cl)c1	ZINC000169304353	EE	Annotated	Anodyne	 
Cc1ccnc(NC(=S)N2CCN(c3ccc(N)cc3)CC2)c1	ZINC000169304539	EE	Annotated	Clean	
CCC/C=C/[C@@H]1C(=O)[C@@H]2O[C@@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000169305746	EE	Annotated	Anodyne	
CCC/C=C/[C@H]1C(=O)[C@@H]2O[C@@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000169305747	EE	Annotated	Anodyne	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cnc(CO)c3)[C@@H]2CC1	ZINC000169308975	EE	Annotated	Anodyne	
CC(C)C1=C(O)C(=O)C2=CC3=C(CO)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C	ZINC000169309053	EE	Annotated	Mild	
CC1=C2C=C3C(=O)C(O)=C([C@H](C)CO)[C@@]3(C)CC[C@]2(C)C[C@@H](O)C1=O	ZINC000169309054	EE	Annotated	Mild	
Cc1cc(=O)n2c(C)cc3c(OCCNCCN(C)C)ccc1c32	ZINC000169310486	EE	Annotated	Anodyne	
Cc1cc(=O)n2c(C)cc3c(OCCCNCCN(C)C)ccc1c32	ZINC000169310489	EE	Annotated	Anodyne	
Nn1c(-c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000169311060	EE	Annotated	Bother	
CC(=O)c1cc(C)c(O)c(CC2=C(C)C(=O)C(O)=C(C)C2=O)c1O	ZINC000169311932	EE	Annotated	Mild	
COc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1	ZINC000169312407	EE	Annotated	Anodyne	
N#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1	ZINC000169312409	EE	Annotated	Mild	
NC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)ccc1F	ZINC000169312416	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000169313020	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)[C@H](O)CC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1C3	ZINC000169313026	EE	Annotated	Mild	
C=C1C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O	ZINC000169313027	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O	ZINC000169313028	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O	ZINC000169313029	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C=O)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000169313032	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000169313033	EE	Annotated	Mild	
O=C(Nc1cnc2ccc(Cl)cn2c1=O)OCc1ccccn1	ZINC000169313119	EE	Annotated	Anodyne	
C[C@](O)(COc1ccc(F)cc1)C(=O)N1CCc2c(C#N)cccc21	ZINC000169313268	EE	Annotated	Mild	
O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C\Cc2ccc(Cl)c1c2	ZINC000169313432	EE	Annotated	Anodyne	
O=C(O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1	ZINC000169314530	EE	Annotated	Anodyne	
COC(=O)c1cc(=O)c2cc([S@@](=O)c3ccccc3)ccc2[nH]1	ZINC000169314552	EE	Annotated	Anodyne	
COC(=O)c1cc(=O)c2cc([S@](=O)c3ccccc3)ccc2[nH]1	ZINC000169314553	EE	Annotated	Anodyne	
COC(=O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1	ZINC000169314557	EE	Annotated	Anodyne	
O=C(O)CCC(=O)O[C@@]12CCCC[C@@H]1[C@@H]1CCCC[C@@]1(O)OO2	ZINC000169314779	EE	Annotated	Reactive	
O=C(O)CCC(=O)O[C@]12CCCC[C@@H]1[C@@H]1CCCC[C@@]1(O)OO2	ZINC000169314781	EE	Annotated	Reactive	
O=C(O)CCC(=O)O[C@@]12CCCC[C@H]1[C@@H]1CCCC[C@@]1(O)OO2	ZINC000169314783	EE	Annotated	Reactive	
NS(=O)(=O)c1cc(C(=O)O)cc2c1Sc1ccccc1CN2	ZINC000169314968	EE	Annotated	Anodyne	
C[C@H](c1c[nH]c2ccccc12)[C@@H]1SC(NCCN(C)C)=NC1=O	ZINC000169315705	EE	Annotated	Anodyne	
Cc1ccc2c(c1)[C@]1(C)C=C(NC(=O)Cn3cccc3)C(=O)C[C@@H]1O2	ZINC000169316321	EE	Annotated	Mild	
CN(C)CCOC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2	ZINC000169318612	EE	Annotated	Anodyne	
CN(C)CCOC(=O)Cc1ccc2c(c1)OCc1ccccc1C2=O	ZINC000169318613	EE	Annotated	Anodyne	
O=C(O)c1cc(=O)c2ccc3c(c2[nH]1)-c1ccccc1S3(=O)=O	ZINC000169319934	EE	Annotated	Anodyne	
O=C(O)c1cc(=O)c2ccc3c(c2[nH]1)S(=O)(=O)c1ccccc1-3	ZINC000169319935	EE	Annotated	Anodyne	
O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)-c1ccccc1S3(=O)=O	ZINC000169319939	EE	Annotated	Anodyne	
O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)(=O)c1ccc(F)cc1-3	ZINC000169319962	EE	Annotated	Anodyne	
Cc1c2c(cc3c(=O)cc(C(=O)O)[nH]c13)S(=O)(=O)c1ccccc1-2	ZINC000169319975	EE	Annotated	Anodyne	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc3oc(C)nc3c2)C(=O)OC1=O	ZINC000169320157	EE	Annotated	Reactive	
CCOC(=O)/C(=C/c1ccc(Br)cc1)Cn1cnnn1	ZINC000169321224	EE	Annotated	Anodyne	
CCOC(=O)/C(=C/c1ccccc1Br)Cn1cnnn1	ZINC000169321233	EE	Annotated	Anodyne	
Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CCCN(C)C)[C@@H]1O2	ZINC000169323921	EE	Annotated	Anodyne	
COc1ccc(Cl)c2c1CCC(CN1CCN(CCO)CC1)=C2	ZINC000169324768	EE	Annotated	Anodyne	
CCN(C(=O)c1ccc2c(c1)S(=O)(=O)NCN2C)c1ccccc1	ZINC000169325237	EE	Annotated	Anodyne	
O[C@H]1CCN[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000169327523	EE	Annotated	Anodyne	
C[C@]1(CS(=O)(=O)c2ccc(F)cc2)OO[C@H]2C[C@H]1CC[C@@]2(C)O	ZINC000169328297	EE	Annotated	Reactive	
C[C@]1(O)CC[C@@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000169328298	EE	Annotated	Reactive	
C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000169328300	EE	Annotated	Reactive	
CCN1CNS(=O)(=O)c2cc(C(=O)Oc3ccccc3C)ccc21	ZINC000169328557	EE	Annotated	Anodyne	
CCc1ccccc1OC(=O)c1ccc2c(c1)S(=O)(=O)NCN2C	ZINC000169328564	EE	Annotated	Anodyne	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@H]1CC[C@@]2(C)O	ZINC000169328779	EE	Annotated	Reactive	
C[C@]1(O)CC[C@@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1	ZINC000169328780	EE	Annotated	Reactive	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@@H]1CC[C@@]2(C)O	ZINC000169328782	EE	Annotated	Reactive	
Cc1nn(C)c2nc3cc(C(=O)O)ccc3c(NCCCN(C)C)c12	ZINC000169329047	EE	Annotated	Anodyne	
C[C@@]1(O)CC[C@@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000169329300	EE	Annotated	Reactive	
C[C@]1(O)CC[C@@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000169329301	EE	Annotated	Reactive	
C[C@@]1(O)CC[C@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000169329303	EE	Annotated	Reactive	
C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccc(F)cc1	ZINC000169329305	EE	Annotated	Reactive	
Cc1nn(C)c2nc3cc(CO)ccc3c(NCCCN(C)C)c12	ZINC000169329620	EE	Annotated	Anodyne	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc(F)c1	ZINC000169330566	EE	Annotated	Reactive	
O=[N+]([O-])c1cc(COc2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1	ZINC000169331785	EE	Annotated	Bother	
O=C(O)C[C@@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1	ZINC000169332268	EE	Annotated	Anodyne	
O=C(O)C[C@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1	ZINC000169332269	EE	Annotated	Anodyne	
O=C(O)C[C@@H]1SC2=NCCCN2[C@]1(O)c1ccc(Cl)cc1	ZINC000169332272	EE	Annotated	Anodyne	
O=C(O)C[C@H]1SC2=NCCCN2[C@]1(O)c1ccc(Cl)cc1	ZINC000169332274	EE	Annotated	Anodyne	
C=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C\C(=O)[C@H](O)CC(=O)C1)OC2=O	ZINC000169332471	EE	Annotated	Mild	
Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(C(C)C)c1	ZINC000169333450	EE	Annotated	Anodyne	
Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CC2CC2)c1	ZINC000169334424	EE	Annotated	Anodyne	
O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000169334457	EE	Annotated	Anodyne	 
CC(C)NS(=O)(=O)Cc1noc2ccc(Br)cc12	ZINC000169335035	EE	Annotated	Anodyne	
CC1=C(N2[C@@H](C)[C@@H]2C)C(=O)C(Br)=C(N2[C@@H](C)[C@@H]2C)C1=O	ZINC000169335115	EE	Annotated	Mild	
CC1=C(N2[C@@H](C)[C@H]2C)C(=O)C(Br)=C(N2[C@@H](C)[C@@H]2C)C1=O	ZINC000169335118	EE	Annotated	Mild	
CC1=C(N2[C@H](C)[C@H]2C)C(=O)C(Br)=C(N2[C@@H](C)[C@@H]2C)C1=O	ZINC000169335121	EE	Annotated	Mild	
CCOC(=O)c1cnc(-c2cc(N(C)C)ccc2OCC)[nH]c1=O	ZINC000169335210	EE	Annotated	Clean	
Cc1nn(C)c2c1C(c1ccccc1Br)=NCC(=O)N2C	ZINC000169335511	EE	Annotated	Anodyne	
Cc1ccc(C2=Nc3ccc(Cl)cc3C3=NNCC(=O)NN23)cc1	ZINC000169339871	EE	Annotated	Anodyne	
C=CCNC1=C(NCCCN(CC)CC)C(=O)c2ccccc2C1=O	ZINC000169340154	EE	Annotated	Mild	
NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F	ZINC000169342585	EE	Annotated	Anodyne	
C[C@@]12COS(=O)(=O)CC1=C(c1ccc(C(F)(F)F)cc1)C(=O)O2	ZINC000169343889	EE	Annotated	Mild	
C[C@]12COS(=O)(=O)CC1=C(c1ccc(C(F)(F)F)cc1)C(=O)O2	ZINC000169343890	EE	Annotated	Mild	
C/C(=N\OCC(=O)OCCN(C)C)c1ccc(Br)cc1	ZINC000169344785	EE	Annotated	Mild	
O[C@H]1CCN[C@@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000169345186	EE	Annotated	Anodyne	
Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1	ZINC000169346037	EE	Annotated	Anodyne	
Cc1nc2c(nnn2-c2cccc(C(=O)c3ccccc3)c2)c(=O)[nH]1	ZINC000169346567	EE	Annotated	Anodyne	
CC(C)Oc1cccc(-n2nnc3c(=O)[nH]c(C(F)(F)F)nc32)c1	ZINC000169346578	EE	Annotated	Anodyne	
CC(C)Oc1cccc(-n2nnc3c(=O)[nH]c(-c4ccncc4)nc32)c1	ZINC000169346584	EE	Annotated	Anodyne	
Nc1cccc(-c2cc(Nc3ccc(P(=O)(O)O)cc3)ncn2)c1	ZINC000169346839	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)CCCCNC(=O)CI	ZINC000169348023	EE	Annotated	Reactive	
C=CCOC(=O)NCCCc1cc(=O)oc2c(C=O)c(O)ccc12	ZINC000169348336	EE	Annotated	Mild	
C=CCOC(=O)N1CCCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1	ZINC000169348338	EE	Annotated	Mild	
NC(=O)c1cccc2c1O/C(=C\c1ccc(OC[C@@H]3CO3)cc1)C2=O	ZINC000169348815	EE	Annotated	Mild	
NC(=O)c1cccc2c1O/C(=C\c1ccc(OC[C@H]3CO3)cc1)C2=O	ZINC000169348816	EE	Annotated	Mild	
Cc1cc(NNC(N)=S)nc(SCc2nc3ccccc3[nH]2)n1	ZINC000169349041	EE	Annotated	Anodyne	
Cc1cc(N2CCNCC2)nc(SCc2nc3ccccc3[nH]2)n1	ZINC000169349044	EE	Annotated	Anodyne	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@@H](O)CO)[C@@H]2C[C@@H]1CC3	ZINC000169349427	EE	Annotated	Mild	
N#Cc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)c(F)c2F)cn1	ZINC000169349762	EE	Annotated	Mild	
N#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1cc(O)c(O)c(O)c1	ZINC000169350306	EE	Annotated	Mild	
N#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1ccc(O)c(O)c1O	ZINC000169350307	EE	Annotated	Mild	
N#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1c(O)cc(O)cc1O	ZINC000169350308	EE	Annotated	Mild	
Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCCBr	ZINC000169350376	EE	Annotated	Reactive	
O=C1C=CC(=O)c2c1ccc1c2O[C@H](CI)C1	ZINC000169350642	EE	Annotated	Reactive	
O=C1C=CC(=O)c2c1ccc1c2O[C@@H](CI)C1	ZINC000169350643	EE	Annotated	Reactive	
COc1cc(OC)nc(N2C(=O)CS[C@@H]2c2ccc(C#N)cc2)n1	ZINC000169351008	EE	Annotated	Mild	
COc1cc(OC)nc(N2C(=O)CS[C@H]2c2ccc(C#N)cc2)n1	ZINC000169351009	EE	Annotated	Mild	
Cc1cnc2c(C(=O)NCCF)cn(Cc3ncc(C)nc3C)c2c1	ZINC000169351311	EE	Annotated	Anodyne	
O=C1CS[C@@H](c2c(F)cccc2F)N1n1cnc2cncnc21	ZINC000169351448	EE	Annotated	Anodyne	
O=C1CS[C@H](c2c(F)cccc2F)N1n1cnc2cncnc21	ZINC000169351449	EE	Annotated	Anodyne	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCl)nn2)O1	ZINC000169353696	EE	Annotated	Reactive	
CCCCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCl)nn2)O1	ZINC000169353698	EE	Annotated	Reactive	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccccn3)nn2)O1	ZINC000169353709	EE	Annotated	Mild	
O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(Cl)cc1	ZINC000169354794	EE	Annotated	Anodyne	 
O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(Cl)cc1	ZINC000169354795	EE	Annotated	Anodyne	 
O=C(COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(Cl)cc1	ZINC000169354796	EE	Annotated	Anodyne	 
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1	ZINC000169355026	EE	Annotated	Anodyne	
CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CC/C=C/Cc2ccccc21	ZINC000169355431	EE	Annotated	Anodyne	
Oc1ccc(O)c(/C=N\NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1	ZINC000169355911	EE	Annotated	Mild	
Oc1ccc(O)c(/C=N/NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1	ZINC000169355912	EE	Annotated	Mild	
Oc1ccc(O)c(/C=N\NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1	ZINC000169355913	EE	Annotated	Mild	
Oc1ccc(O)c(/C=N/NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@@H]2C=CC[C@@H]32)c1	ZINC000169355914	EE	Annotated	Mild	
COC(=O)C(C(=O)OC)[C@@H]1O[C@@]23COC=C[C@@]2(C)[C@@H]3c2ccccc21	ZINC000169356231	EE	Annotated	Anodyne	
COC(=O)C(C(=O)OC)[C@H]1O[C@@]23COC=C[C@@]2(C)[C@@H]3c2ccccc21	ZINC000169356232	EE	Annotated	Anodyne	
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COC=C[C@@]2(C)[C@@H]3c2ccccc21	ZINC000169356233	EE	Annotated	Anodyne	
COC(=O)C(C(=O)OC)[C@H]1O[C@]23COC=C[C@@]2(C)[C@@H]3c2ccccc21	ZINC000169356234	EE	Annotated	Anodyne	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(C[C@@H](O)CN1CCCCCC1)C2=O	ZINC000169357512	EE	Annotated	Anodyne	 
CCO[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]24OO3)[C@]1(C)O	ZINC000169358731	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]1(C)O)[C@@]24OO3	ZINC000169358732	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]1(C)O)[C@@]24OO3	ZINC000169358733	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]24OO3)[C@@]1(C)O	ZINC000169358881	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@@]1(C)O	ZINC000169358882	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@@]1(C)O	ZINC000169358883	EE	Annotated	Reactive	
O=C1C[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12	ZINC000169359151	EE	Annotated	Anodyne	
O=C1C[C@@H](O)[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12	ZINC000169359152	EE	Annotated	Anodyne	
O=C1C[C@H](O)[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12	ZINC000169359153	EE	Annotated	Anodyne	
CN1CCN(Cc2cc(Cl)cc(Cl)c2)[C@@H](C2=NCCN2)C1	ZINC000169359787	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1Cl	ZINC000169360886	EE	Annotated	Anodyne	
C/C=C/C[C@@H](O)C(=O)[C@@H](C)CCC[C@@]1(C)CO[C@@H](CC(=O)O)CO1	ZINC000169361097	EE	Annotated	Anodyne	
C/C=C/C[C@@H](O)C(=O)[C@H](C)CCC[C@@]1(C)CO[C@@H](CC(=O)O)CO1	ZINC000169361098	EE	Annotated	Anodyne	
N#C[C@@H]1CCC[C@@H]1C(=O)[C@@H]1CN([C@@H]2CCOc3ccccc32)C[C@@H]1N	ZINC000169363662	EE	Annotated	Mild	
C[C@@H]1O[C@@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000169365827	EE	Annotated	Anodyne	
C[C@H]1O[C@@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000169365828	EE	Annotated	Anodyne	
C[C@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000169365829	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc(Cl)c1	ZINC000169366918	EE	Annotated	Anodyne	
COc1cccc2c1O[C@@H]1C=C(OC[C@@]3(C)CO3)C=C(O)[C@@H]1C2=O	ZINC000169368025	EE	Annotated	Anodyne	
COc1cccc2c1O[C@H]1C=C(OC[C@@]3(C)CO3)C=C(O)[C@@H]1C2=O	ZINC000169368026	EE	Annotated	Anodyne	
COc1cccc2c1O[C@@H]1C=C(OC[C@]3(C)CO3)C=C(O)[C@@H]1C2=O	ZINC000169368027	EE	Annotated	Anodyne	
COc1cccc2c1O[C@H]1C=C(OC[C@]3(C)CO3)C=C(O)[C@@H]1C2=O	ZINC000169368028	EE	Annotated	Anodyne	
C[C@@H]1[C@H](O)C(=O)[C@H]2/C(C=O)=C/CC3=C([C@@H](C)CO)CC[C@@]3(C)C[C@H]12	ZINC000169370502	EE	Annotated	Reactive	 
C[C@H](CO)C1=C2C/C=C(\C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1	ZINC000169370503	EE	Annotated	Reactive	 
O=C1CC[C@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2(O)CC2)C3)C1	ZINC000169370832	EE	Annotated	Anodyne	
O=C1CC[C@]23Cc4ccc(O)cc4[C@]2(CCN(CC2(O)CC2)C3)C1	ZINC000169370833	EE	Annotated	Anodyne	
O=C1[C@@H]2C=C(Br)[C@H](C[C@@H]2OCCCCCCO)[C@]12CO2	ZINC000169371004	EE	Annotated	Anodyne	
O[C@@H]1C[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1OCc1ccccc1	ZINC000169373240	EE	Annotated	Anodyne	
O[C@H]1C[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]12	ZINC000169373241	EE	Annotated	Anodyne	
O[C@H]1C[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1OCc1ccccc1	ZINC000169373242	EE	Annotated	Anodyne	
O[C@H]1C[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1OCc1ccccc1	ZINC000169373243	EE	Annotated	Anodyne	
C[C@H]1C[C@@H]2[C@H](CC[C@](C)(O)/C=C3/[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C	ZINC000169373540	EE	Annotated	Anodyne	
CC1=C[C@@]2(O)C(=O)[C@@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2[C@@H]1O)C3(C)C	ZINC000169373541	EE	Annotated	Anodyne	
COC1=C[C@]23CCc4cc(OC)c(OC)cc4[C@]2(CCN3C)CC1=O	ZINC000169426636	EE	Annotated	Mild	
C[C@@]12C[C@@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000169443304	EE	Annotated	Anodyne	in-man
C[C@]12C[C@@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000169443314	EE	Annotated	Anodyne	in-man
C[C@]12C[C@H](c3ccoc3)O[C@@]13C[C@@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@@H]12)OC3=O	ZINC000169443329	EE	Annotated	Anodyne	in-man
CC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@@H]23)[C@@H](O)CCC4(C)C)OC1=O	ZINC000169461801	EE	Annotated	Anodyne	in-man
COc1ccc2c3c1O[C@H]1C(OC)(OC)C[C@]4(C=C2)CN(C)CC[C@@]314	ZINC000169463267	EE	Annotated	Anodyne	
COc1cc(O)c2c(c1)OC[C@@]1(Cc3ccc(OC)c(O)c31)C2=O	ZINC000169524522	EE	Annotated	Anodyne	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CC(=O)CC(CO)(CO)[C@@H]1[C@@H](O)C3	ZINC000169605232	EE	Annotated	Mild	
CC(=O)CC1=C2C(=O)O[C@@]3(C)CC[C@H]4[C@@H]([C@H]([C@H]23)[C@](C)(O)C1=O)C4(C)C	ZINC000169648841	EE	Annotated	Mild	
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@]23O[C@]12CC[C@@H]1C[C@@]2(C[C@H]3O)C[C@@]1(C)O	ZINC000169649806	EE	Annotated	Mild	
C=C(C)[C@H]1CC[C@@]23CO[C@@]4(OO2)C2=C(C(=O)C(C)=C[C@H]1[C@H]23)[C@@H](O)[C@H]4C	ZINC000169652783	EE	Annotated	Reactive	
C[C@@]1(CO)C2=CC[C@@H]3C[C@](C)([C@H](O)CO)CC[C@@]3(C)[C@@H]2CC[C@@H]1O	ZINC000169653167	EE	Annotated	Anodyne	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@]12CCC[C@@](C)(CO)[C@H]1[C@@H](OC2=O)[C@@H]3O	ZINC000169654470	EE	Annotated	Mild	
C[C@H]1CO[C@H]2C(=O)C3=C4OC(=O)C5=C4[C@@](C)(CC[C@@H]5O)CC[C@]3(C)[C@@H]12	ZINC000169657269	EE	Annotated	Mild	
C[C@H]1CO[C@H]2C(=O)C3=C4OC(=O)C5=C4[C@@](C)(CCC5=O)CC[C@]3(C)[C@@H]12	ZINC000169657271	EE	Annotated	Mild	
O=C1C[C@@H]2O[C@@H]3CC[C@H](O)[C@H]1[C@@H]3C21Oc2cccc3cccc(c23)O1	ZINC000169663928	EE	Annotated	Anodyne	
CCCCC[C@H]1OC(=O)[C@@H](C)C(=O)C[C@H](OC(C)=O)CC[C@@H]1O	ZINC000169667423	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O	ZINC000169667442	EE	Annotated	Anodyne	
C=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](O)[C@]1(C)CC(=O)O2	ZINC000169674824	EE	Annotated	Mild	
CC1(C)[C@@H]2CC(=O)[C@]3(CC(=O)[C@@]4(O)[C@H]5C[C@@H](C[C@H]4OO3)C5(C)C)[C@H]1C2	ZINC000169674964	EE	Annotated	Reactive	
CNS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccccc32)cc1	ZINC000169685172	EE	Annotated	Mild	
CNS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)cc1	ZINC000169685173	EE	Annotated	Mild	
CNC(=O)c1ccc(OCc2c([C@@H]3CCCCN3)noc2C)nc1	ZINC000169685410	EE	Annotated	Anodyne	
CNC(=O)c1ccc(OCc2c([C@H]3CCCCN3)noc2C)nc1	ZINC000169685411	EE	Annotated	Anodyne	
CCNC(=O)c1ccc(OCc2conc2[C@@H]2CC[C@@H](F)CN2)nc1	ZINC000169685453	EE	Annotated	Anodyne	
CCNC(=O)c1ccc(OCc2conc2[C@H]2CC[C@@H](F)CN2)nc1	ZINC000169685454	EE	Annotated	Anodyne	
CCNC(=O)c1ccc(OCc2conc2[C@@H]2CC[C@H](F)CN2)nc1	ZINC000169685455	EE	Annotated	Anodyne	
CCNC(=O)c1ccc(OCc2conc2[C@H]2CC[C@H](F)CN2)nc1	ZINC000169685456	EE	Annotated	Anodyne	
COCCOC(=O)[C@@H]1C(C)=Nc2nc(C)nn2[C@@H]1c1ccc(F)cc1	ZINC000169686639	EE	Annotated	Anodyne	
COCCOC(=O)[C@H]1C(C)=Nc2nc(C)nn2[C@@H]1c1ccc(F)cc1	ZINC000169686640	EE	Annotated	Anodyne	
COCCOC(=O)[C@@H]1C(C)=Nc2nc(C)nn2[C@H]1c1ccc(F)cc1	ZINC000169686641	EE	Annotated	Anodyne	
COCCOC(=O)[C@H]1C(C)=Nc2nc(C)nn2[C@H]1c1ccc(F)cc1	ZINC000169686642	EE	Annotated	Anodyne	
COc1ccc(-n2c(O)cc(Sc3nnc[nH]3)c2O)c(OC)c1	ZINC000169686939	EE	Annotated	Anodyne	
COCCN1C(=O)C(=O)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1	ZINC000169687363	EE	Annotated	Anodyne	
COCCN1C(=O)C(=O)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1	ZINC000169687365	EE	Annotated	Anodyne	
CC[C@H](C)N1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@H]3C1=O	ZINC000169687734	EE	Annotated	Anodyne	
Oc1c2c(c(O)n1-c1nnc(Cc3ccc(F)cc3)[nH]1)CC=CC2	ZINC000169688157	EE	Annotated	Anodyne	
COc1ccc(Cc2nnc(-n3c(O)c4c(c3O)CC=CC4)[nH]2)cc1	ZINC000169688159	EE	Annotated	Anodyne	
COc1cccc(Cc2nnc(-n3c(O)c4c(c3O)CCCC4)[nH]2)c1	ZINC000169688160	EE	Annotated	Anodyne	
COc1cccc(Cc2nnc(-n3c(O)c4c(c3O)CC=CC4)[nH]2)c1	ZINC000169688161	EE	Annotated	Anodyne	
COc1ccc(Cc2nnc(-n3c(O)c4c(c3O)CCCC4)[nH]2)cc1	ZINC000169688162	EE	Annotated	Anodyne	
C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/C=C\c1ccc(N(C)C)cc1	ZINC000169688327	EE	Annotated	Clean	
O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccccn1	ZINC000169688755	EE	Annotated	Mild	
CCOC(=O)C1=C(C)OC(=N)[C@@H](C#N)[C@@H]1c1ccc(O)c(OC)c1	ZINC000169688823	EE	Annotated	Mild	
CCOC(=O)C1=C(C)OC(=N)[C@H](C#N)[C@@H]1c1ccc(O)c(OC)c1	ZINC000169688824	EE	Annotated	Mild	
COc1cccc(C/N=N/c2cc(N3CCOCC3)ncn2)c1O	ZINC000169689053	EE	Annotated	Clean	
O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1	ZINC000169689264	EE	Annotated	Mild	
Cc1ccc(-n2c(O)c(/C=N/n3cnnc3)c3ccccc3c2=O)cc1	ZINC000169689265	EE	Annotated	Mild	
CCOc1ccc([C@@H]2C[C@@H](C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1	ZINC000169689334	EE	Annotated	Anodyne	
CCOc1ccc([C@H]2C[C@@H](C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1	ZINC000169689335	EE	Annotated	Anodyne	
CCOc1ccc([C@@H]2C[C@H](C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1	ZINC000169689336	EE	Annotated	Anodyne	
CCOc1ccc([C@H]2C[C@H](C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1	ZINC000169689337	EE	Annotated	Anodyne	
Cc1cc(/N=N/Cc2ccc(O)cc2O)nc(N2CCOCC2)n1	ZINC000169689807	EE	Annotated	Clean	
N#C[C@H]1C(=N)NC(=S)[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000169689876	EE	Annotated	Mild	
Cc1ccc2c(c1)[N+](Cc1ccc([N+](=O)[O-])cc1)=CNS2(=O)=O	ZINC000169690078	EE	Annotated	Bother	
O=C(COC(=O)[C@@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)Nc1cccc(Cl)c1	ZINC000169690094	EE	Annotated	Anodyne	
O=C(COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)Nc1cccc(Cl)c1	ZINC000169690096	EE	Annotated	Anodyne	
Cc1ncc(C=O)c(CNNc2ccc(C(F)(F)F)cn2)c1O	ZINC000169690332	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1	ZINC000169690510	EE	Annotated	Clean	
CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1	ZINC000169690511	EE	Annotated	Clean	
CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1	ZINC000169690512	EE	Annotated	Clean	
CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1	ZINC000169690513	EE	Annotated	Clean	
CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1cc(OC)ccc1OC	ZINC000169690583	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1cc(OC)ccc1OC	ZINC000169690584	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1cc(OC)ccc1OC	ZINC000169690585	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1cc(OC)ccc1OC	ZINC000169690586	EE	Annotated	Anodyne	
Cc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)[C@@H](C#N)C(=N)O2	ZINC000169690846	EE	Annotated	Mild	
Cc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)[C@H](C#N)C(=N)O2	ZINC000169690847	EE	Annotated	Mild	
COCc1n[nH]c2c1[C@@H](c1ccc(OC)c(OC)c1)[C@@H](C#N)C(=N)O2	ZINC000169690866	EE	Annotated	Mild	
COCc1n[nH]c2c1[C@H](c1ccc(OC)c(OC)c1)[C@@H](C#N)C(=N)O2	ZINC000169690867	EE	Annotated	Mild	
COC(=O)Cc1n[nH]c2c1[C@@H](c1c[nH]c3ccccc13)[C@@H](C#N)C(=N)O2	ZINC000169690875	EE	Annotated	Mild	
COC(=O)Cc1n[nH]c2c1[C@H](c1c[nH]c3ccccc13)[C@@H](C#N)C(=N)O2	ZINC000169690876	EE	Annotated	Mild	
COc1cc([C@@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)cc2c1OCO2	ZINC000169690885	EE	Annotated	Mild	
COc1cc([C@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)cc2c1OCO2	ZINC000169690886	EE	Annotated	Mild	
CN1C(=O)C([C@@H]2C[C@@H](c3ccc(Cl)cc3)N=N2)C(=O)N(C)C1=O	ZINC000169691260	EE	Annotated	Anodyne	
CN1C(=O)C([C@H]2C[C@@H](c3ccc(Cl)cc3)N=N2)C(=O)N(C)C1=O	ZINC000169691261	EE	Annotated	Anodyne	
CN1C(=O)C([C@@H]2C[C@H](c3ccc(Cl)cc3)N=N2)C(=O)N(C)C1=O	ZINC000169691262	EE	Annotated	Anodyne	
CN1C(=O)C([C@H]2C[C@H](c3ccc(Cl)cc3)N=N2)C(=O)N(C)C1=O	ZINC000169691263	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C12CC2	ZINC000169691456	EE	Annotated	Mild	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc2[nH]c(=O)[nH]c2c1	ZINC000169692312	EE	Annotated	Mild	
CCC[C@@H]1CC2=C(OCC=N2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@@H]12	ZINC000169692893	EE	Annotated	Anodyne	
CCC[C@H]1CC2=C(OCC=N2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@@H]12	ZINC000169692894	EE	Annotated	Anodyne	
CCC[C@@H]1CC2=C(OCC=N2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@H]12	ZINC000169692895	EE	Annotated	Anodyne	
CCC[C@H]1CC2=C(OCC=N2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@H]12	ZINC000169692896	EE	Annotated	Anodyne	
CCC[C@@H]1CC2=C(OCC=N2)[C@@]2(NC(=O)CC(=O)O)C=CCC[C@@H]12	ZINC000169692897	EE	Annotated	Anodyne	
CCC[C@H]1CC2=C(OCC=N2)[C@@]2(NC(=O)CC(=O)O)C=CCC[C@@H]12	ZINC000169692898	EE	Annotated	Anodyne	
Cc1ncc(C=O)c(CNNC(=O)c2cc3c(s2)CCCC3)c1O	ZINC000169693066	EE	Annotated	Reactive	
Cc1nc(/N=N/Cc2ccc(O)cc2O)cc(N2CCOCC2)n1	ZINC000169693073	EE	Annotated	Clean	
Cc1c2c(n(Cc3ccco3)c1C)N=CN1C=CS(=O)(=O)N[C@@H]21	ZINC000169693179	EE	Annotated	Anodyne	
Cc1c2c(n(Cc3ccco3)c1C)N=CN1C=CS(=O)(=O)N[C@H]21	ZINC000169693180	EE	Annotated	Anodyne	
C[N+](C)(C)CCn1cc(COc2cc([O])nc3ccccc23)nn1	ZINC000169693356	EE	Annotated	Bother	
C[C-](/N=N/c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1	ZINC000169693887	EE	Annotated	Clean	
N#CCC(=O)N1CCC[C@@]12CCN(c1c(Cl)cnc3[nH]ncc13)C2	ZINC000169699028	EE	Annotated	Mild	
N#CCC(=O)N1CCC[C@]12CCN(c1c(Cl)cnc3[nH]ncc13)C2	ZINC000169699029	EE	Annotated	Mild	
COc1cc(-c2cccc(C(=O)N3CCOCC3)c2)cc(C=O)c1O	ZINC000169699644	EE	Annotated	Anodyne	
CCc1ncnc(N2CCOC(C)(C)C2)c1C#Cc1ccc(N)nc1	ZINC000169699819	EE	Annotated	Mild	
COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(N)N(C)O1	ZINC000169700447	EE	Annotated	Mild	
COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(N)N(C)O1	ZINC000169700448	EE	Annotated	Mild	
CC(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1	ZINC000169701182	EE	Annotated	Anodyne	
CCC(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1	ZINC000169701188	EE	Annotated	Anodyne	
CCOc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1	ZINC000169701189	EE	Annotated	Anodyne	
C[C@]1(c2cc(N[C@@H]3CCCOC3)ccc2F)N=C(N)COC[C@@H]1F	ZINC000169702879	EE	Annotated	Anodyne	
C[C@]1(c2cc(N[C@H]3CCCOC3)ccc2F)N=C(N)COC[C@@H]1F	ZINC000169702880	EE	Annotated	Anodyne	
C[C@]1(c2cc(NC3CCOCC3)ccc2F)N=C(N)COC[C@@H]1F	ZINC000169702881	EE	Annotated	Anodyne	
NC1=N[C@@]2(c3ccccc3)CN(c3ncc(F)cn3)C[C@H]2CS1	ZINC000169703442	EE	Annotated	Anodyne	
NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1	ZINC000169703443	EE	Annotated	Anodyne	
NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1	ZINC000169703445	EE	Annotated	Anodyne	
CC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1	ZINC000169704055	EE	Annotated	Anodyne	
CCN(C)c1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1	ZINC000169706343	EE	Annotated	Mild	
CCN(C)c1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1	ZINC000169706344	EE	Annotated	Mild	
Nc1ncc2c(n1)CCN(c1cccc(C(=O)NC3CCCC3)c1)C2	ZINC000169710057	EE	Annotated	Anodyne	
CCN(CC)C(=O)c1cccc(N2CCc3nc(N)ncc3C2)c1	ZINC000169710059	EE	Annotated	Anodyne	
O=C1N=Nc2nc(CN3CCC4(CC3)OCCO4)nc3cccc1c23	ZINC000169710141	EE	Annotated	Anodyne	
CCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O	ZINC000169710924	EE	Annotated	Anodyne	
CC(C)Oc1ncccc1CNC(=O)n1sc2ncccc2c1=O	ZINC000169711342	EE	Annotated	Anodyne	
O=C(O)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(O)cc(=O)c-2c1O	ZINC000169712528	EE	Annotated	Bother	
COCCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@H]1C	ZINC000169712605	EE	Annotated	Anodyne	
COCCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@H]1C	ZINC000169712606	EE	Annotated	Anodyne	
O=C1C(=O)C(c2c[nH]c3ccccc23)C(=O)C(=O)C1c1ccccc1	ZINC000169716544	EE	Annotated	Clean	
Cc1c(/C=C/C(=O)N2CCN(C)CC2)c(O)c2c(O)cccc2c1O	ZINC000169716733	EE	Annotated	Anodyne	
Cc1c(/C=C/C(=O)N2CCN(C)CC2)c(O)c2ccccc2c1O	ZINC000169716761	EE	Annotated	Anodyne	
CCCCN(CC)C[C@@H](C(C)=O)[C@@H]1C(=O)O[C@@H]2C=CCC=C2C1=O	ZINC000169717775	EE	Annotated	Mild	
CCCCN(CC)C[C@H](C(C)=O)[C@@H]1C(=O)O[C@@H]2C=CCC=C2C1=O	ZINC000169717776	EE	Annotated	Mild	
O=c1n(CCCNCc2ccccc2)c(O)c2n1Cc1ccccc1C2	ZINC000169718914	EE	Annotated	Anodyne	
CN(CCn1c(O)c2n(c1=O)Cc1ccccc1C2)Cc1ccccc1	ZINC000169718924	EE	Annotated	Anodyne	
N#Cc1ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)cc1-c1ccccc1	ZINC000169719903	EE	Annotated	Mild	
CCOC(=O)[C@@H]1C(C)=NC(=S)N[C@@H]1c1cccc(OC(C)=O)c1	ZINC000169720095	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1C(C)=NC(=S)N[C@@H]1c1cccc(OC(C)=O)c1	ZINC000169720096	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C(C)=NC(=S)N[C@H]1c1cccc(OC(C)=O)c1	ZINC000169720097	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1C(C)=NC(=S)N[C@H]1c1cccc(OC(C)=O)c1	ZINC000169720098	EE	Annotated	Anodyne	
C/C=C/CC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1	ZINC000169721735	EE	Annotated	Anodyne	
CC/C=C/C(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1	ZINC000169721740	EE	Annotated	Anodyne	
C=CCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1	ZINC000169721742	EE	Annotated	Mild	
COC(=O)c1c(NC(=O)Cc2sc(N)nc2O)sc(C)c1C	ZINC000169722482	EE	Annotated	Anodyne	
O=C1C=C[C@@]23C[C@@H](N=C4C(=O)c5[nH]cc6c5C(=NCC6)[C@@H]42)SC3=C1	ZINC000169723179	EE	Annotated	Mild	
O=C1C=C[C@@]23C[C@@H](N=C4C(=O)c5[nH]cc6c5C(=NCC6)[C@H]42)SC3=C1	ZINC000169723180	EE	Annotated	Mild	
COC(=O)[C@@H]1C2=Nc3ccccc3[C@]23CCN2C[C@@H](C(C)=O)[C@H]1C[C@@H]23	ZINC000169723799	EE	Annotated	Anodyne	
COC(=O)[C@H]1C2=Nc3ccccc3[C@]23CCN2C[C@@H](C(C)=O)[C@H]1C[C@@H]23	ZINC000169723800	EE	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc(/N=C/[C@H]2C(=O)Nc3ccccc32)cc1	ZINC000169726566	EE	Annotated	Mild	
CS(=O)(=O)Nc1ccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)cc1	ZINC000169726567	EE	Annotated	Mild	
Cc1cccc2c1NC(=O)[C@@H]2/C=N/c1ccc(S(N)(=O)=O)cc1	ZINC000169727075	EE	Annotated	Mild	
Cc1cccc2c1NC(=O)[C@H]2/C=N/c1ccc(S(N)(=O)=O)cc1	ZINC000169727076	EE	Annotated	Mild	
C[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2c(N)ccc3nccn23)c1O	ZINC000169727146	EE	Annotated	Anodyne	
C[C@]12CC[C@@](C)(O1)c1c2c(O)n(-c2c(N)ccc3nccn23)c1O	ZINC000169727147	EE	Annotated	Anodyne	
C[C@@]12CC[C@](C)(O1)c1c2c(O)n(-c2c(N)ccc3nccn23)c1O	ZINC000169727148	EE	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)[C@@H]1C(=O)N[C@@H](CCc2ccccc2)C1=O	ZINC000169727310	EE	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)[C@H]1C(=O)N[C@@H](CCc2ccccc2)C1=O	ZINC000169727311	EE	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)[C@@H]1C(=O)N[C@H](CCc2ccccc2)C1=O	ZINC000169727312	EE	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)[C@H]1C(=O)N[C@H](CCc2ccccc2)C1=O	ZINC000169727313	EE	Annotated	Anodyne	
COC[C@@H]1NC(=O)[C@@H](C(=O)Nc2ccc(C3CCCCC3)cc2)C1=O	ZINC000169727314	EE	Annotated	Anodyne	
COC[C@H]1NC(=O)[C@@H](C(=O)Nc2ccc(C3CCCCC3)cc2)C1=O	ZINC000169727315	EE	Annotated	Anodyne	
COC[C@@H]1NC(=O)[C@H](C(=O)Nc2ccc(C3CCCCC3)cc2)C1=O	ZINC000169727316	EE	Annotated	Anodyne	
COC[C@H]1NC(=O)[C@H](C(=O)Nc2ccc(C3CCCCC3)cc2)C1=O	ZINC000169727317	EE	Annotated	Anodyne	
Cc1cc(C)c2c(c1)[C@@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2	ZINC000169727358	EE	Annotated	Mild	
Cc1cc(C)c2c(c1)[C@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2	ZINC000169727359	EE	Annotated	Mild	
CCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)/C=C\[C@H](O)CC(=O)O1	ZINC000169727818	EE	Annotated	Mild	
NS(=O)(=O)c1ccc(/N=N/[CH-]c2ccc(O)cc2)c([N+](=O)[O-])c1	ZINC000169728226	EE	Annotated	Clean	
NS(=O)(=O)c1ccc(/N=N/[CH-]c2ccccc2O)c([N+](=O)[O-])c1	ZINC000169728227	EE	Annotated	Clean	
NS(=O)(=O)c1ccc(/N=N/[CH-]c2cccc(O)c2)c([N+](=O)[O-])c1	ZINC000169728228	EE	Annotated	Clean	
CC(=O)Nc1cccc(-n2nc3c(c(C#N)c2=N)CC(C)(C)OC3)c1	ZINC000169730342	EE	Annotated	Mild	
CC(=O)Nc1ccc(-n2nc3c(c(C#N)c2=N)CC(C)(C)OC3)cc1	ZINC000169730343	EE	Annotated	Mild	
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1CNc1ccc(Cl)c(Cl)c1	ZINC000017111622	EE	Annotated	Anodyne	 
CS/C(N)=N/NC(=O)CCC(=O)Nc1ccccc1C(F)(F)F	ZINC000017176549	EE	Annotated	Reactive	
N#C[C@@H](c1ccc(Cl)cc1)c1c(O)nc2ccc(N)cc2[n+]1[O-]	ZINC000017188007	EE	Annotated	Mild	
N#C[C@H](c1ccc(Cl)cc1)c1c(O)nc2ccc(N)cc2[n+]1[O-]	ZINC000017188009	EE	Annotated	Mild	
O[C@H]1O[C@H](COc2cc(Cl)c(Cl)cc2Cl)CO[C@H]1O	ZINC000017197274	EE	Annotated	Anodyne	
O[C@H]1O[C@@H](COc2cc(Cl)c(Cl)cc2Cl)CO[C@H]1O	ZINC000017197277	EE	Annotated	Anodyne	
O[C@H]1OC[C@H](COc2cc(Cl)c(Cl)cc2Cl)O[C@@H]1O	ZINC000017197279	EE	Annotated	Anodyne	
Cc1cc(=O)nc(NN2[C@@H](c3ccc(Cl)cc3)C(=O)[C@H]2Cl)[nH]1	ZINC000017218997	EE	Annotated	Reactive	
Cc1cc(=O)nc(NN2[C@@H](c3cccc(Cl)c3)C(=O)[C@H]2Cl)[nH]1	ZINC000017219002	EE	Annotated	Reactive	
CSCCCNC(=O)c1csc(-c2c[s+]c(CCN)[nH]2)n1	ZINC000017220556	EE	Annotated	Anodyne	
COc1ccc2c3c1O[C@H]1C(OC)(OC)C[C@@]4(C=C2)CN(C)CC[C@@]314	ZINC000017222208	EE	Annotated	Anodyne	
Nc1n[n+](CC(=O)c2ccccc2)c2sc(-c3ccccc3)nn12	ZINC000017256256	EE	Annotated	Mild	
C=CC[C@@]1(OCc2ccccc2)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	ZINC000017259959	EE	Annotated	Mild	
C=CC[C@@]1(OCc2ccccc2)C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	ZINC000017259963	EE	Annotated	Mild	
C=CC[C@@]1(OCc2ccccc2)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	ZINC000017259967	EE	Annotated	Mild	
C=CC[C@@]1(OCc2ccccc2)C(=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	ZINC000017259971	EE	Annotated	Mild	
Cc1ccc(-n2nnc3c(NNc4ccccc4)n[nH]c(=O)c32)cc1	ZINC000017261343	EE	Annotated	Anodyne	
CC(C)C[C@@H](CO)C[Si](CN)(c1ccccc1)c1ccccc1	ZINC000170039488	EE	Annotated	Anodyne	
N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(Br)c1	ZINC000017747283	EE	Annotated	Reactive	
Cc1ccc(S(=O)(=O)NCC/N=C\c2ccc(N(C)C)cc2)cc1	ZINC000017778642	EE	Annotated	Mild	 
O=C(O)c1ccccc1NCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	ZINC000018061326	EE	Annotated	Anodyne	 
CN(C)/C=N\c1ncnc2c1cnn2-c1ccc(C(F)(F)F)cn1	ZINC000018062156	EE	Annotated	Mild	 
Cc1ccc(Cl)cc1-n1c(=O)cc(N2C[C@H](C)O[C@H](C)C2)[nH]c1=O	ZINC000018066564	EE	Annotated	Anodyne	 
OCCNC1=Nc2ccc(Cl)cc2C(=S)N2CSC[C@@H]12	ZINC000018115064	EE	Annotated	Anodyne	
CCOc1ccccc1CNc1nc2nc3c(c(O)n2n1)CCC3	ZINC000018156418	EE	Annotated	Anodyne	 
COc1cc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc(OC)c1OC	ZINC000018325176	EE	Annotated	Reactive	 
CCOC(=O)N1CCN(C(=O)c2ccc([C@@H]3CCCN3)s2)CC1	ZINC000019110968	EE	Annotated	Anodyne	 
CCOC(=O)N1CCN(C(=O)c2ccc([C@H]3CCCN3)s2)CC1	ZINC000019110972	EE	Annotated	Anodyne	 
COc1ccc([C@H]2c3c(n[nH]c3C)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC	ZINC000019134717	EE	Annotated	Anodyne	 
Cc1ncc2c(c1-c1noc(COC[C@@H]3CCCCO3)n1)CCNC2	ZINC000019146384	EE	Annotated	Anodyne	 
Cc1ncc2c(c1-c1noc(COC[C@H]3CCCCO3)n1)CCNC2	ZINC000019146387	EE	Annotated	Anodyne	 
Cc1ccc(CN2CCN(Cc3cnc(C)s3)C[C@@H]2CCO)o1	ZINC000019225949	EE	Annotated	Anodyne	 
Cc1ccccc1CN1CC[C@@H](c2nn(CCN)c3nccnc23)C1	ZINC000019237157	EE	Annotated	Anodyne	 
Cc1ccccc1CN1CC[C@H](c2nn(CCN)c3nccnc23)C1	ZINC000019237158	EE	Annotated	Anodyne	 
COC(=O)c1ccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)cc1	ZINC000019300986	EE	Annotated	Anodyne	 
CCN1CCN([C@H](c2ccccc2)c2nnnn2C(C)(C)C)CC1	ZINC000019365216	EE	Annotated	Anodyne	 
N#CC1(C#N)N[C@@H](c2ccccc2)C(C#N)(C#N)N[C@H]1c1ccccc1	ZINC000019365560	EE	Annotated	Mild	
N#CC1(C#N)N[C@H](c2ccccc2)C(C#N)(C#N)N[C@@H]1c1ccccc1	ZINC000019365561	EE	Annotated	Mild	
CCC(C)(C)n1nnnc1CN1CCN(c2ccc(OC)cc2)CC1	ZINC000019499758	EE	Annotated	Clean	 
CCn1cc(CN2CCC(O)(Cn3ccc4ncccc43)CC2)cn1	ZINC000019524896	EE	Annotated	Anodyne	 
CCc1cccc(C)c1N1C[C@@H](c2nc(C(=O)NC)c(C)[nH]2)CC1=O	ZINC000019642279	EE	Annotated	Anodyne	 
CCc1cccc(C)c1N1C[C@H](c2nc(C(=O)NC)c(C)[nH]2)CC1=O	ZINC000019642285	EE	Annotated	Anodyne	 
CC(C)CN1CCN(Cc2cccc3nccnc23)C[C@@H]1CCO	ZINC000019758227	EE	Annotated	Anodyne	 
COc1ccc(CN2CCC(Cn3cc([C@@H](C)O)nn3)CC2)c(F)c1	ZINC000019760137	EE	Annotated	Anodyne	 
COc1ccc(CN2CCC(Cn3cc([C@H](C)O)nn3)CC2)c(F)c1	ZINC000019760140	EE	Annotated	Anodyne	 
Cc1noc(C)c1CCc1nc(-c2c(C)ncc3c2CCNC3)no1	ZINC000019770859	EE	Annotated	Anodyne	 
Cn1cnnc1[C@@H]1CCCN(Cc2nc(Cc3ccccc3)no2)C1	ZINC000019772348	EE	Annotated	Anodyne	 
Cn1cnnc1[C@H]1CCCN(Cc2nc(Cc3ccccc3)no2)C1	ZINC000019772350	EE	Annotated	Anodyne	 
OCC[C@H]1CN(Cc2ccc3c(c2)CCO3)CCN1C1CCCC1	ZINC000019782128	EE	Annotated	Anodyne	 
CC(C)N1CCN(Cc2coc3ccccc3c2=O)C[C@@H]1CCO	ZINC000019789843	EE	Annotated	Anodyne	 
Cc1cc(F)ccc1N1CCC(N2CCN(C)[C@@H](CCO)C2)CC1	ZINC000019865967	EE	Annotated	Anodyne	 
Cc1ncc2c(c1-c1noc(-c3cnn4ccccc34)n1)CCNC2	ZINC000019883366	EE	Annotated	Anodyne	 
O=C1C=C(NC2=C[C@H]3O[C@@H](c4ccccc4)OC[C@@H]3OC2=O)CCC1	ZINC000019924575	EE	Annotated	Mild	 
O=C1C=C(NC2=C[C@H]3O[C@H](c4ccccc4)OC[C@@H]3OC2=O)CCC1	ZINC000019924582	EE	Annotated	Mild	 
CS[P@@]1(=S)N=C(N2CCN(C)CC2)C(C#N)=C2CCCN21	ZINC000019933543	EE	Annotated	Reactive	 
CS[P@]1(=S)N=C(N2CCN(C)CC2)C(C#N)=C2CCCN21	ZINC000019933545	EE	Annotated	Reactive	 
O=C(OB(c1ccsc1)c1cccc(Cl)c1)c1ncccc1O	ZINC000195133406	EE	Annotated	Anodyne	
C[C@@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000195137156	EE	Annotated	Anodyne	
C[C@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000195137166	EE	Annotated	Anodyne	
O=C(OB(c1cccc(F)c1)c1cccc(F)c1)c1ncccc1O	ZINC000195152822	EE	Annotated	Unstable	
C=CCNC(=S)NN1C(=O)[C@@H]2[C@@H]3C[C@@H](C(C)C)[C@@H](C=C3C)[C@H]2C1=O	ZINC000195180968	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@@H]2[C@@H]3C[C@H](C(C)C)[C@@H](C=C3C)[C@H]2C1=O	ZINC000195181092	EE	Annotated	Mild	
CN(C)CCC1=CN2[C@@H]3C1=CC=C[C@H]3c1ccccc1S2(=O)=O	ZINC000195227889	EE	Annotated	Anodyne	
O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)Oc1ccccc1	ZINC000195283564	EE	Annotated	Anodyne	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1c(F)cccc1F	ZINC000195297241	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1c(F)cccc1F	ZINC000195297250	EE	Annotated	Anodyne	 
CCO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]1(C)O)[C@@]24OO3	ZINC000195300617	EE	Annotated	Reactive	
CCO[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]1(C)O)[C@@]24OO3	ZINC000195300630	EE	Annotated	Reactive	
CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]1(C)O)[C@]42OO3	ZINC000195304103	EE	Annotated	Reactive	
CCO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@]24OO3)[C@@]1(C)O	ZINC000195304117	EE	Annotated	Reactive	
CCO[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]1(C)O)[C@@]24OO3	ZINC000195304128	EE	Annotated	Reactive	
CC[C@@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000195319972	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)c1ccc(Cl)cc1	ZINC000195338252	EE	Annotated	Anodyne	
C[N+](C)([BH2-]C#N)CCCCCCCCCCCC[N+](C)(C)[BH2-]C#N	ZINC000195340587	EE	Annotated	Bother	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)c([N+](=O)[O-])c1	ZINC000195347568	EE	Annotated	Bother	
O=C1[C@H]2C=C(Br)[C@H](C[C@H]2OCCCCCCO)[C@]12CO2	ZINC000195366906	EE	Annotated	Anodyne	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)c([N+](=O)[O-])c1	ZINC000195373218	EE	Annotated	Bother	
COc1ccc([C@H]2c3ccccc3O[C@@H]3NC(=S)N=C(N)[C@H]32)cc1	ZINC000195377639	EE	Annotated	Anodyne	
COc1ccc([C@@H]2c3ccccc3O[C@@H]3NC(=S)N=C(N)[C@H]32)cc1	ZINC000195377644	EE	Annotated	Anodyne	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21	ZINC000195380139	EE	Annotated	Bother	
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@@H](O)CO)[C@H]2C[C@@H]1CC3	ZINC000195411662	EE	Annotated	Mild	
CC(=O)N(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)c1cccc(Cl)c1	ZINC000195422122	EE	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C=CCN4C[C@@H]([C@@H]2C)[C@]2(c5ccccc5N[C@H]12)[C@@H]43	ZINC000195427331	EE	Annotated	Anodyne	
COC(=O)[C@H]1C[C@@]23C=CCN4C[C@@H]([C@@H]2C)[C@]2(c5ccccc5N[C@H]12)[C@@H]43	ZINC000195427336	EE	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@]23C=CCN4C[C@@H]([C@@H]2C)[C@]2(c5ccccc5N[C@H]12)[C@@H]43	ZINC000195427343	EE	Annotated	Anodyne	
COC(=O)[C@H]1C[C@]23C=CCN4C[C@@H]([C@@H]2C)[C@]2(c5ccccc5N[C@H]12)[C@@H]43	ZINC000195427351	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)c1ccccc1Cl	ZINC000195447782	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)c1cccc(Cl)c1	ZINC000195452321	EE	Annotated	Anodyne	
CCc1cc(C(=O)OC)c(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)s1	ZINC000195461682	EE	Annotated	Anodyne	 
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	ZINC000195463285	EE	Annotated	Mild	
CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	ZINC000195463292	EE	Annotated	Mild	
C/C=C\[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@@H](OCOC)[C@@H]12	ZINC000195492769	EE	Annotated	Anodyne	
C/C=C\[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@H](OCOC)[C@@H]12	ZINC000195492774	EE	Annotated	Anodyne	
CC(=O)[C@]1(C)[C@H](C)O[C@](C)(CO)[C@H]1O[Si](C)(C)c1ccccc1	ZINC000195495764	EE	Annotated	Reactive	
CCOC(=O)C1=C(O)[C@H]2[C@@H]3C[C@H]4[C@H]2C(O)=C(C(=O)OCC)[C@H]2[C@H]1[C@H]3[C@@H]42	ZINC000195504748	EE	Annotated	Anodyne	
CCOC(=O)C1=C(O)[C@@H]2[C@H]3C(O)=C(C(=O)OCC)[C@H]4[C@H]1[C@@H]1[C@H]2C[C@@H]3[C@@H]41	ZINC000195504751	EE	Annotated	Anodyne	
CCOC(=O)C1=C(O)[C@H]2[C@H]3C(O)=C(C(=O)OCC)[C@H]4[C@H]1[C@@H]1[C@@H]2C[C@@H]3[C@@H]41	ZINC000195504754	EE	Annotated	Anodyne	
CCOC(=O)C1=C(O)[C@@H]2[C@H]3C(O)=C(C(=O)OCC)[C@H]4[C@H]1[C@@H]1[C@@H]2C[C@@H]3[C@@H]41	ZINC000195504756	EE	Annotated	Anodyne	
C=C[C@@H]1[C@]2(C)C[C@H](C(=O)[C@@]1(C)CO)[C@]1(C)O[C@H]3/C(=C\C)C(=O)O[C@H]3[C@H]21	ZINC000195839292	EE	Annotated	Mild	
C[C@H]1C[C@H]2[C@@H]3C(C)(C)O[C@@H]4C(=O)[C@]5(O)[C@@H](C)CC[C@H]1[C@]25C(=O)[C@@]43C	ZINC000196021476	EE	Annotated	Anodyne	
C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@H]1OC(C)(C)O[C@H]1C	ZINC000196099588	EE	Annotated	Anodyne	
COc1cc2c(c(O)c1O)C(=O)c1c(OC)cc(C)c(OC)c1C2=O	ZINC000196149455	EE	Annotated	Clean	
COc1cc2c(c(O)c1OC)C(=O)c1c(OC)cc(C)c(O)c1C2=O	ZINC000196149491	EE	Annotated	Clean	
C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CC(=O)c1ccoc1	ZINC000196392502	EE	Annotated	Mild	
Cn1nc2c(c1C(=O)NCc1ccc([Si](C)(C)C)cc1)CCC2	ZINC000196955328	EE	Annotated	Anodyne	 
C/C=C1/CN2CC[C@@]34C5=CC(=O)C=CC5=N[C@@]23CC[C@@H]1[C@@H]4C(=O)OC	ZINC000197216883	EE	Annotated	Mild	
COc1c2c(cc3c1[C@@H](OC)N1CC[C@]34C=C[C@H](OC)C[C@@H]14)OCO2	ZINC000197264295	EE	Annotated	Anodyne	
C[C@@H]1C[C@H]2OC(=O)C3=C2[C@H](C[C@@H](O)C3)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000197330385	EE	Annotated	Anodyne	
C[C@@H]1C[C@H]2OC(=O)[C@H]3C[C@H](O)CC(=C32)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000197330421	EE	Annotated	Anodyne	
C=C(C)[C@H]1CC[C@]23CO[C@]4(OO2)C2=C(C(=O)C(C)=C[C@H]1[C@H]23)[C@@H](O)[C@@H]4C	ZINC000197398054	EE	Annotated	Reactive	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000197452874	EE	Annotated	Mild	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12	ZINC000197456058	EE	Annotated	Mild	
C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1cc(OC)ccc15	ZINC000197879839	EE	Annotated	Anodyne	
CCC/C=C/[C@@H]1C(=O)[C@@H]2O[C@H]2C2(OCC(CC)(CC)CO2)[C@H]1CO	ZINC000198013670	EE	Annotated	Anodyne	 
C/C=C/[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@@H](OCOC)[C@H]12	ZINC000198017787	EE	Annotated	Anodyne	 
Cc1ccc(N2C(=O)NC[C@@H](C(=O)N3CCc4ccccc43)C2=O)cc1	ZINC000198117241	EE	Annotated	Anodyne	 
Cc1ccc(N2C(=O)NC[C@H](C(=O)N3CCc4ccccc43)C2=O)cc1	ZINC000198117253	EE	Annotated	Anodyne	 
C=C1[C@H](O)[C@H]2O[C@@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@@]1(C)[C@@H](O)C(=O)[C@]32C	ZINC000198332475	EE	Annotated	Mild	
C=C1[C@H](O)[C@H]2O[C@@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@@]1(C)C(=O)C(=O)[C@]32C	ZINC000198332510	EE	Annotated	Mild	
C/C(=C/COc1cc(O)c2c3c(c(O)cc(C)c13)C(=O)OC2=O)CO	ZINC000198421041	EE	Annotated	Reactive	
C/C(=C\COc1cc(O)c2c3c(c(O)cc(C)c13)C(=O)OC2=O)CO	ZINC000198421053	EE	Annotated	Reactive	
CC1=C[C@@]2(O)C(=O)[C@](C)(O)[C@@H]3[C@@H]4[C@H](CC[C@@]3(C)C=C2C1=O)C4(C)C	ZINC000198502296	EE	Annotated	Mild	
C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@@H](O)C[C@@H]1O	ZINC000198521942	EE	Annotated	Mild	
COC1=CC(=O)C2=C(O[C@@H](c3ccc(OC)c(OC)c3)CC2)C1=O	ZINC000198729017	EE	Annotated	Mild	
C=C[C@@]1(C)C=C2C(=O)C=C3[C@@](C)([C@H](O)CC[C@@]3(C)C(=O)O)[C@]2(O)CC1	ZINC000198844732	EE	Annotated	Mild	
Nc1ccc2c(c1)[nH]c1[n+]2CCN(C[C@@H]2CCCN3CCCC[C@H]23)C1	ZINC000199099819	EE	Annotated	Anodyne	 
Nc1ccc2c(c1)[nH]c1[n+]2CCN(C[C@H]2CCCN3CCCC[C@H]23)C1	ZINC000199099850	EE	Annotated	Anodyne	 
Cc1cc2c(cc1C)=N/C(=C1/N=NNN1c1c(C)cccc1C)C(=O)N=2	ZINC000199202652	EE	Annotated	Anodyne	 
COCCN1C(=O)COc2ccccc2[C@H]1C(=O)NC1CCCCC1	ZINC000199207463	EE	Annotated	Anodyne	 
COCCN1C(=O)COc2ccccc2[C@@H]1C(=O)NC1CCCCC1	ZINC000199207480	EE	Annotated	Anodyne	 
CC(C)(C)NC(=O)[C@@H]1c2ccccc2OCC(=O)N1CC(F)(F)F	ZINC000199208063	EE	Annotated	Anodyne	 
CC(C)(C)NC(=O)[C@H]1c2ccccc2OCC(=O)N1CC(F)(F)F	ZINC000199208080	EE	Annotated	Anodyne	 
C[C@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1Cc1ccco1	ZINC000199213884	EE	Annotated	Anodyne	 
C[C@@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1Cc1ccco1	ZINC000199213896	EE	Annotated	Anodyne	 
C[C@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1CC(F)(F)F	ZINC000199215000	EE	Annotated	Anodyne	 
C[C@@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1CC(F)(F)F	ZINC000199215012	EE	Annotated	Anodyne	 
CCCCn1nnnc1[C@]1(C)CCC(=O)N1CCc1ccc(O)cc1	ZINC000199215154	EE	Annotated	Anodyne	 
CCCCn1nnnc1[C@@]1(C)CCC(=O)N1CCc1ccc(O)cc1	ZINC000199215167	EE	Annotated	Anodyne	 
CCCCn1nnnc1[C@]1(C)CCC(=O)N1CCOc1ccccc1	ZINC000199215228	EE	Annotated	Anodyne	 
CCCCn1nnnc1[C@@]1(C)CCC(=O)N1CCOc1ccccc1	ZINC000199215241	EE	Annotated	Anodyne	 
CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(CC)CC1	ZINC000199216975	EE	Annotated	Anodyne	 
CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(CC)CC1	ZINC000199216987	EE	Annotated	Anodyne	 
CC[C@@H](c1nnnn1-c1c(C)cccc1C)N1CCN(CC)CC1	ZINC000199217426	EE	Annotated	Anodyne	 
CC[C@H](c1nnnn1-c1c(C)cccc1C)N1CCN(CC)CC1	ZINC000199217446	EE	Annotated	Anodyne	 
O=C1c2ccccc2[C@@H](c2nnnn2Cc2ccccc2)N1C1CC1	ZINC000199225225	EE	Annotated	Anodyne	 
O=C1c2ccccc2[C@H](c2nnnn2Cc2ccccc2)N1C1CC1	ZINC000199225242	EE	Annotated	Anodyne	 
C[C@]1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1ccco1	ZINC000199230789	EE	Annotated	Anodyne	 
C[C@@]1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1ccco1	ZINC000199230809	EE	Annotated	Anodyne	 
COCCN1C(=O)CSC[C@@]1(C)C(=O)Nc1c(C)cccc1C	ZINC000199231757	EE	Annotated	Anodyne	 
COCCN1C(=O)CSC[C@]1(C)C(=O)Nc1c(C)cccc1C	ZINC000199231777	EE	Annotated	Anodyne	 
CC(C)CNC(=O)[C@@H]1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C	ZINC000199248845	EE	Annotated	Anodyne	 
CC(C)CNC(=O)[C@H]1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C	ZINC000199248858	EE	Annotated	Anodyne	 
COCc1cc(N2CCNC[C@H]2C)ccc1N1C[C@H](C)O[C@H](C)C1	ZINC000199267856	EE	Annotated	Anodyne	 
COCc1cc(N2CCNC[C@@H]2C)ccc1N1C[C@H](C)O[C@H](C)C1	ZINC000199269315	EE	Annotated	Anodyne	 
CC(C)CCN1CCC(CN2C(=O)C(=O)NC[C@@H]2CC(C)C)CC1	ZINC000199369598	EE	Annotated	Anodyne	 
O=C1Nc2ccccc2CN2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]12	ZINC000199392025	EE	Annotated	Anodyne	 
O=C1Nc2ccccc2CN2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]12	ZINC000199392044	EE	Annotated	Anodyne	 
C=CCN1C(=O)c2n[nH]c(COC)c2[C@H]1c1ccc2c(c1)OCO2	ZINC000199728921	EE	Annotated	Mild	 
C=CCN1C(=O)c2n[nH]c(COC)c2[C@@H]1c1ccc2c(c1)OCO2	ZINC000199728950	EE	Annotated	Mild	 
COCC/N=C1\Sc2ccccc2[C@@H]2C[C@H]3[C@H](CON3C)CN12	ZINC000199734449	EE	Annotated	Mild	 
COC(=O)N1C[C@H](Oc2ncccn2)[C@H]2C[C@@H]1c1ccccc1O2	ZINC000199735536	EE	Annotated	Anodyne	 
C[C@@H]1ON(C)[C@H]2C[C@H]3c4cc(N5CCOCC5)ccc4CCN3C[C@@H]12	ZINC000199740153	EE	Annotated	Anodyne	 
Cc1cc2c(c(=O)o1)[C@@]1(C(=O)N(C)c3ccccc31)C1=C(CCC1=O)O2	ZINC000199741593	EE	Annotated	Mild	 
O=C(O)Cc1cc(O)c(O)c(Br)c1Br	ZINC000199773812	EE	Annotated	Clean	
O=C1C[C@@]23CCCN4C[C@H]1[C@@]1(c5ccccc5N[C@@]1(C(=O)O)CC2)[C@@H]43	ZINC000199802273	EE	Annotated	Anodyne	
C=C[C@@]1(C)CCC2=C([C@H]1O)[C@@H](O)C(=O)[C@H]1C(C)(C)CC[C@@H](O)[C@]21C	ZINC000199894508	EE	Annotated	Mild	
CCOC(=O)c1cc(C(=O)O)cc2c1C(=O)c1cccc(O)c1C2=O	ZINC000199900866	EE	Annotated	Clean	
C[C@H]1C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2[C@@H]1O)C3(C)C	ZINC000199956557	EE	Annotated	Anodyne	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2[C@@H]1O)C3(C)C	ZINC000199956590	EE	Annotated	Anodyne	
CCCNCC(=O)Nc1ccc([C@@H]2NC(=O)Cc3ccccc32)cc1	ZINC000002003340	EE	Annotated	Anodyne	 
CCCNCC(=O)Nc1ccc([C@H]2NC(=O)Cc3ccccc32)cc1	ZINC000002003341	EE	Annotated	Anodyne	 
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1OCCO	ZINC000002006852	EE	Annotated	Anodyne	 
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1OCCO	ZINC000002006854	EE	Annotated	Anodyne	 
C=C(C)C(=O)O[C@@H]1CC2=C[C@@H](CC(C)=C[C@@H]3OC(=O)C(=C)[C@@H]31)OC2=O	ZINC000002031772	EE	Annotated	Anodyne	 
C=C(C)C(=O)O[C@@H]1CC2=C[C@@H](CC(C)=C[C@@H]3OC(=O)C(=C)[C@H]31)OC2=O	ZINC000002031774	EE	Annotated	Anodyne	 
CN1c2ccccc2C(C#N)(C(=O)NCCC(=O)O)c2ccccc21	ZINC000002047786	EE	Annotated	Mild	in-vivo
CSc1nc(NNC=O)cc(Oc2ccc(NC(C)=O)cc2)n1	ZINC000002182903	EE	Annotated	Reactive	 
COCCCN1C(=O)C(=O)[C@@H](C(=O)c2ccco2)[C@@H]1c1ccccc1	ZINC000002308081	EE	Annotated	Anodyne	
COCCCN1C(=O)C(=O)[C@H](C(=O)c2ccco2)[C@H]1c1ccccc1	ZINC000002308082	EE	Annotated	Anodyne	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)CN1CCCCCC1)C2=O	ZINC000002337138	EE	Annotated	Anodyne	 
CCCNC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C	ZINC000002452502	EE	Annotated	Anodyne	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)Nc1ccc(F)c(F)c1	ZINC000002457113	EE	Annotated	Anodyne	
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1	ZINC000002460806	EE	Annotated	Anodyne	
O=C(Cn1c(=O)sc2ccccc21)NCCOc1ccccc1F	ZINC000002461529	EE	Annotated	Anodyne	 
O=S1(=O)C[C@H]2SC(Nc3ccc(Br)cc3)=N[C@@H]2C1	ZINC000002463059	EE	Annotated	Anodyne	 
O=S1(=O)C[C@H]2N=C(Nc3ccc(Br)cc3)S[C@H]2C1	ZINC000002463061	EE	Annotated	Anodyne	 
COc1ccc(Cl)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1	ZINC000002463065	EE	Annotated	Anodyne	 
COc1ccc(Cl)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000002463067	EE	Annotated	Anodyne	 
CC[C@@H](C)[C@@H](CO)NC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1	ZINC000002466581	EE	Annotated	Anodyne	
CCCCCCn1c(=O)[nH]c2nc3cc(N(C)C)ccc3nc2c1=O	ZINC000002467147	EE	Annotated	Bother	 
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NCCN(CC)CC	ZINC000002467845	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)NCCN(CC)CC	ZINC000002467847	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@H]1CCCC[C@H]1O	ZINC000002468124	EE	Annotated	Anodyne	 
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@@H](CO)[C@H](C)CC	ZINC000002468415	EE	Annotated	Anodyne	
CC(C)(C)c1noc(-c2ccccc2)c1C(=O)NCCOCCO	ZINC000002483751	EE	Annotated	Anodyne	
CC(C)(C)c1noc(-c2ccsc2)c1C(=O)NCCOCCO	ZINC000002483867	EE	Annotated	Anodyne	
COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCO)c(OC)c1	ZINC000002485773	EE	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000002491915	EE	Annotated	Anodyne	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000002491916	EE	Annotated	Anodyne	
COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000002491920	EE	Annotated	Anodyne	
COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000002491922	EE	Annotated	Anodyne	
CCN1[C@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O	ZINC000002494948	EE	Annotated	Anodyne	
CCN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O	ZINC000002494950	EE	Annotated	Anodyne	
CCCN(CCOC)c1ccc2[nH]c(=O)c(CCSC)nc2n1	ZINC000002497989	EE	Annotated	Anodyne	
CCCCCCN(C)c1ccc2[nH]c(=O)c(CC(=O)OCC)nc2n1	ZINC000002499594	EE	Annotated	Anodyne	
Cc1cc(C)nc(Cn2ncc(N(C)Cc3ccccc3)cc2=O)n1	ZINC000020118862	EE	Annotated	Anodyne	 
COc1ccc(N2C(=O)C[C@H](NCc3cccc(F)c3)C2=O)cc1	ZINC000020138000	EE	Annotated	Anodyne	 
CCCn1ncc(-c2ccnc(N(C)Cc3nonc3C)n2)c1C	ZINC000020166148	EE	Annotated	Anodyne	 
OCC[C@@H]1CN(Cc2cccc3c2OCO3)CCN1C1CCCC1	ZINC000020202679	EE	Annotated	Anodyne	 
OCC[C@H]1CN(Cc2cccc3c2OCO3)CCN1C1CCCC1	ZINC000020202682	EE	Annotated	Anodyne	 
Cc1ncc2c(c1-c1noc(C[C@H]3CCCCN3C)n1)CCNC2	ZINC000020233772	EE	Annotated	Anodyne	 
Cc1ncc2c(c1-c1noc(C[C@@H]3CCCCN3C)n1)CCNC2	ZINC000020233775	EE	Annotated	Anodyne	 
O=C(CCN1CCCCO1)N1CCc2[nH]nc(C3CCCC3)c2C1	ZINC000020235449	EE	Annotated	Anodyne	 
Cc1cc(C)n([C@@H]2CCN(C(=O)Nc3n[nH]c(-c4ccco4)n3)C2)n1	ZINC000020255187	EE	Annotated	Anodyne	 
Cc1cc(C)n([C@H]2CCN(C(=O)Nc3n[nH]c(-c4ccco4)n3)C2)n1	ZINC000020255189	EE	Annotated	Anodyne	 
CCOC(=O)C1CCN(Cc2c(O)oc3ccccc3c2=O)CC1	ZINC000020272266	EE	Annotated	Anodyne	
OCC[C@H]1CN(Cc2ccccn2)CCN1Cc1ccc(F)c(F)c1	ZINC000020294154	EE	Annotated	Anodyne	 
CNC(=O)c1[nH]c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc1C	ZINC000020364098	EE	Annotated	Anodyne	 
CNC(=O)c1[nH]c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc1C	ZINC000020364100	EE	Annotated	Anodyne	 
CCCN1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1	ZINC000020414866	EE	Annotated	Anodyne	 
C[C@H]1CCc2nn(CC(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)cc2C1	ZINC000020415907	EE	Annotated	Anodyne	 
C[C@@H]1CCc2nn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc2C1	ZINC000020415909	EE	Annotated	Anodyne	 
COc1cccc([C@@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)c1OC	ZINC000020437736	EE	Annotated	Anodyne	 
COc1cccc([C@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)c1OC	ZINC000020437741	EE	Annotated	Anodyne	 
COc1cccc([C@@H]2[C@@H]3C(=NN2C(C)=O)C2CCN3CC2)c1OC	ZINC000020437745	EE	Annotated	Anodyne	 
COc1cccc([C@H]2[C@@H]3C(=NN2C(C)=O)C2CCN3CC2)c1OC	ZINC000020437748	EE	Annotated	Anodyne	 
CCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1cccc(OC)c1OC	ZINC000020437755	EE	Annotated	Anodyne	 
CCC(=O)N1N=C2C3CCN(CC3)[C@@H]2[C@H]1c1cccc(OC)c1OC	ZINC000020437759	EE	Annotated	Anodyne	 
CCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@H]1c1cccc(OC)c1OC	ZINC000020437763	EE	Annotated	Anodyne	 
COc1ccc(OC)c([C@@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)c1	ZINC000020437767	EE	Annotated	Anodyne	 
COc1ccc(OC)c([C@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)c1	ZINC000020437770	EE	Annotated	Anodyne	 
COc1ccc(OC)c([C@@H]2[C@@H]3C(=NN2C(C)=O)C2CCN3CC2)c1	ZINC000020437775	EE	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)cc1OC	ZINC000020438020	EE	Annotated	Anodyne	 
COc1ccc([C@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)cc1OC	ZINC000020438023	EE	Annotated	Anodyne	 
COc1ccc([C@@H]2[C@@H]3C(=NN2C(C)=O)C2CCN3CC2)cc1OC	ZINC000020438027	EE	Annotated	Anodyne	 
C[C@@H]1CN(C(=O)CCC(=O)NCc2ccco2)c2ccccc2O1	ZINC000020466204	EE	Annotated	Anodyne	
C[C@H]1CN(C(=O)CCC(=O)NCc2ccco2)c2ccccc2O1	ZINC000020466207	EE	Annotated	Anodyne	
Cc1ccc2nc(CNC(=O)C3(N(C)C)Cc4ccccc4C3)cn2c1	ZINC000020481289	EE	Annotated	Anodyne	 
C=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1C1=C(C[C@@](C)(O)C1=O)C(=O)[C@@]3(C)O)C2(C)C	ZINC000200479718	EE	Annotated	Mild	
C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@@H](O)[C@H](O)C[C@@]23C)[C@H]1O	ZINC000200556336	EE	Annotated	Mild	
CC1(C)[C@@H](Br)[C@@H](O)C[C@]2(O)C[C@@](C)(O)[C@@H]3CC[C@]12C3	ZINC000200688868	EE	Annotated	Reactive	
COc1cc([C@H](OC)[C@@H]2OC[C@@H](O)[C@H]2c2ccc(O)cc2)ccc1O	ZINC000200979469	EE	Annotated	Anodyne	
CCCC(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2	ZINC000201161654	EE	Annotated	Anodyne	
O=C(O)CCc1ncc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12	ZINC000201421636	EE	Annotated	Anodyne	 
O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(F)cc1F	ZINC000201448128	EE	Annotated	Anodyne	 
COc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)N2CCCCC2)cc1OC	ZINC000201462329	EE	Annotated	Anodyne	 
COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)N2CCCCC2)cc1OC	ZINC000201462461	EE	Annotated	Anodyne	 
C[C@H](NCc1ccco1)C(=O)N1CCN(Cc2ccccc2F)CC1	ZINC000201486150	EE	Annotated	Anodyne	 
C[C@@H](NCc1ccco1)C(=O)N1CCN(Cc2ccccc2F)CC1	ZINC000201486177	EE	Annotated	Anodyne	 
c1ccc(CCn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1	ZINC000201486916	EE	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)c1cn([C@@H](C)c2ccccc2)nn1	ZINC000201487496	EE	Annotated	Anodyne	 
CCN(CC)CCCNC(=O)c1cn([C@H](C)c2ccccc2)nn1	ZINC000201487528	EE	Annotated	Anodyne	 
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCO)ccc12	ZINC000202394051	EE	Annotated	Mild	 
CC(C)[C@H]1[C@@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C	ZINC000202800958	EE	Annotated	Mild	
C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1	ZINC000203290883	EE	Annotated	Mild	 
CCOC(=O)c1cccc(-c2cc(C(=O)OC)c3n(c2=O)CCC3)c1	ZINC000203460053	EE	Annotated	Anodyne	 
CC(=O)c1cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)c(=O)n2c1CCC2	ZINC000203460089	EE	Annotated	Bother	 
COC(=O)c1cc(-c2ccc(OC)c(OC)c2)c(=O)n2c1CCC2	ZINC000203460967	EE	Annotated	Anodyne	 
CC(C)n1nnnc1[C@]1(C)CSCC(=O)N1Cc1cccc(F)c1	ZINC000203465349	EE	Annotated	Anodyne	 
CC(C)n1nnnc1[C@@]1(C)CSCC(=O)N1Cc1cccc(F)c1	ZINC000203465352	EE	Annotated	Anodyne	 
CCCCCn1nnnc1[C@]1(C)CSCC(=O)N1Cc1ccco1	ZINC000203465395	EE	Annotated	Anodyne	 
CCCCCn1nnnc1[C@@]1(C)CSCC(=O)N1Cc1ccco1	ZINC000203465401	EE	Annotated	Anodyne	 
O=c1c2cc3cc4c(cc3nc2ncn1Cc1cccnc1)OCO4	ZINC000203467104	EE	Annotated	Bother	 
CN1C(=O)C[C@@](C#N)(C(=O)NCc2ccccc2)[C@H]1c1ccccc1	ZINC000203470003	EE	Annotated	Mild	 
CN1C(=O)C[C@@](C#N)(C(=O)NCCc2ccccc2)[C@H]1c1ccccc1	ZINC000203470015	EE	Annotated	Mild	 
C=CCN1[C@H](C#N)[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@H]1CO	ZINC000203473498	EE	Annotated	Mild	 
C=CCN1[C@H](CO)[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]1C#N	ZINC000203473543	EE	Annotated	Mild	 
O=C(NCc1ccccc1)[C@]1(C(=O)C2CC2)CC(c2ccccn2)=NO1	ZINC000203474188	EE	Annotated	Anodyne	 
O=C(NCc1ccccc1)[C@@]1(C(=O)C2CC2)CC(c2ccccn2)=NO1	ZINC000203474193	EE	Annotated	Anodyne	 
N#Cc1ccc(Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1	ZINC000203474424	EE	Annotated	Mild	 
CCCCN1CCN(C(=O)CSc2nc3cccnc3n2C)CC1	ZINC000203475378	EE	Annotated	Anodyne	 
CCCCN1CCN(C(=O)c2cn([C@@H](C)c3ccccc3)nn2)CC1	ZINC000203475649	EE	Annotated	Anodyne	 
CCCCN1CCN(C(=O)c2cn([C@H](C)c3ccccc3)nn2)CC1	ZINC000203475653	EE	Annotated	Anodyne	 
COc1cc2ncc3c(c2cc1O)n(-c1ccc(C#N)cc1)c(=O)n3C	ZINC000204229150	EE	Annotated	Mild	 
OC[C@H](NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1)C1CC1	ZINC000204407547	EE	Annotated	Anodyne	 
C[C@H](NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1)[C@@H](C)O	ZINC000204407987	EE	Annotated	Anodyne	 
C[C@@H](O)[C@@H](C)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1	ZINC000204408004	EE	Annotated	Anodyne	 
C[C@H](O)[C@H](C)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1	ZINC000204408019	EE	Annotated	Anodyne	 
C[C@H](O)[C@@H](C)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1	ZINC000204408032	EE	Annotated	Anodyne	 
CC[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1	ZINC000204408417	EE	Annotated	Anodyne	 
CC[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cn2)n1	ZINC000204412208	EE	Annotated	Anodyne	 
COC[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1	ZINC000204414028	EE	Annotated	Anodyne	 
COC[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1	ZINC000204414041	EE	Annotated	Anodyne	 
OC[C@H](NCc1ccnc(-c2ccc(C(F)(F)F)cn2)n1)C1CC1	ZINC000204425490	EE	Annotated	Anodyne	 
COc1ccc(CN2CC[C@@H]3C=CC[C@@H](C(=O)O)[C@H]3C2=O)cc1OC	ZINC000204832593	EE	Annotated	Anodyne	 
CN(CC1(CO)CCCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O	ZINC000020514152	EE	Annotated	Anodyne	 
CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1cccs1	ZINC000020531729	EE	Annotated	Anodyne	 
CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCc1cccs1	ZINC000020531734	EE	Annotated	Anodyne	 
CC(=O)c1c(C)nn([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)c1C	ZINC000020534191	EE	Annotated	Anodyne	 
CC(C)=CCN1CCN(Cc2cccc3nonc23)C[C@@H]1CCO	ZINC000020539102	EE	Annotated	Anodyne	 
Cc1nc2ccccc2nc1CN1CCN(CC(C)C)[C@@H](CCO)C1	ZINC000020542631	EE	Annotated	Anodyne	 
CCCN(CCC)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1	ZINC000020574714	EE	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC[C@@H]1C	ZINC000020574860	EE	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC[C@H]1C	ZINC000020574861	EE	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C)CC1	ZINC000020574864	EE	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccc(C)o1	ZINC000020574937	EE	Annotated	Anodyne	 
c1ccc2c(c1)c(N1CCN(C3CCCCC3)CC1)nn1nnnc21	ZINC000020579885	EE	Annotated	Anodyne	 
Cc1cccc(-n2ccnc2CN2CCN(C(C)C)[C@@H](CCO)C2)c1	ZINC000020599775	EE	Annotated	Anodyne	 
CC(C)(CNc1nncc(-c2cccc(F)c2)n1)N1CCOCC1	ZINC000020601091	EE	Annotated	Anodyne	 
Cc1cccc(N2CCN(C(=O)[C@H]3CCC(=O)N3C(C)C)C[C@@H]2C)c1	ZINC000020683692	EE	Annotated	Anodyne	 
CCC(CC)(CO)CN(C)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O	ZINC000020684198	EE	Annotated	Anodyne	 
Cc1noc(C)c1Cn1ncc(N2CCc3ccccc3C2)cc1=O	ZINC000020774755	EE	Annotated	Anodyne	 
Cc1nn(CCO)cc1-c1nc2c(cnn2C[C@H]2CC=CCC2)[nH]1	ZINC000020777414	EE	Annotated	Anodyne	 
Cc1nn(CCO)cc1-c1nc2c(cnn2C[C@@H]2CC=CCC2)[nH]1	ZINC000020777418	EE	Annotated	Anodyne	 
OCC[C@H]1CN(Cc2ccccn2)CCN1Cc1ccc(F)cc1	ZINC000020780414	EE	Annotated	Anodyne	 
Cc1ccc(-n2cc(CN3CCO[C@H](CCN(C)C)C3)cn2)cc1	ZINC000020782849	EE	Annotated	Anodyne	 
Cc1ccc(-n2cc(CN3CCO[C@@H](CCN(C)C)C3)cn2)cc1	ZINC000020782852	EE	Annotated	Anodyne	 
Cc1cc2ccccc2n1CCNC(=O)C[C@H]1C=CS(=O)(=O)C1	ZINC000020856811	EE	Annotated	Anodyne	 
Cc1cc2ccccc2n1CCNC(=O)C[C@@H]1C=CS(=O)(=O)C1	ZINC000020856816	EE	Annotated	Anodyne	 
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCC(n3cc(CO)nn3)CC1)C2	ZINC000020863320	EE	Annotated	Mild	 
Cc1cnc(NCCCn2nnc3ccccc32)nc1-c1ccnn1C	ZINC000020877723	EE	Annotated	Anodyne	 
CC(C)(C)CN1CC[C@@H](C2CCN(C(=O)c3ccc(O)nn3)CC2)C1	ZINC000020908889	EE	Annotated	Anodyne	 
CC(C)(C)CN1CC[C@H](C2CCN(C(=O)c3ccc(O)nn3)CC2)C1	ZINC000020908892	EE	Annotated	Anodyne	 
CSc1ncc(CN2CCN(C3CCCC3)[C@@H](CCO)C2)cn1	ZINC000020915544	EE	Annotated	Anodyne	 
CCCn1cnc(NC(=O)N2CCC[C@@H](C(=O)c3ccccn3)C2)n1	ZINC000020993530	EE	Annotated	Anodyne	 
CCCn1cnc(NC(=O)N2CCC[C@H](C(=O)c3ccccn3)C2)n1	ZINC000020993533	EE	Annotated	Anodyne	 
CN(CCCN1CCCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O	ZINC000020996061	EE	Annotated	Anodyne	 
CCCNC(=O)N1CCC2(CC1)c1ccccc1[C@@H](N(C)C)[C@@H]2O	ZINC000020999642	EE	Annotated	Anodyne	 
COC[C@@H](O)CN1CCC(=O)N(CC=C(C)C)Cc2ccccc21	ZINC000205126322	EE	Annotated	Anodyne	 
COC[C@H](O)CN1CCC(=O)N(CC=C(C)C)Cc2ccccc21	ZINC000205126346	EE	Annotated	Anodyne	 
C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c2cccn2c1=O	ZINC000205634632	EE	Annotated	Mild	
C[C@H]1[C@@H](NC(=O)[C@@H]2CCOC2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	ZINC000205711344	EE	Annotated	Anodyne	 
C[C@H]1[C@@H](NC(=O)[C@H]2CCOC2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	ZINC000205711369	EE	Annotated	Anodyne	 
O=C(O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1)N1CCOCC1	ZINC000205712627	EE	Annotated	Anodyne	 
CC[C@@]12CCCN3C(=O)[C@H](O)[C@H]4c5ccccc5N(C(=O)CC1)[C@]432	ZINC000205784195	EE	Annotated	Anodyne	
Nc1ncnn2c([C@H](O)C3CC3)cc(-c3cc(F)c(CO)c(F)c3)c12	ZINC000205817565	EE	Annotated	Anodyne	 
Nc1ncnn2c([C@@H](O)C3CC3)cc(-c3cc(F)c(CO)c(F)c3)c12	ZINC000205817581	EE	Annotated	Anodyne	 
Nc1nc(-c2cc(-c3ccc(CO)cc3)c3c(N)ncnn23)cs1	ZINC000205819101	EE	Annotated	Anodyne	 
CCCCCn1nnnc1[C@@](C)(CC(=O)OC)NCc1ccco1	ZINC000205858051	EE	Annotated	Anodyne	 
CCCCCn1nnnc1[C@](C)(CC(=O)OC)NCc1ccco1	ZINC000205858070	EE	Annotated	Anodyne	 
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@@]23CC(=O)[C@@](C)(CC[C@@H]12)C3	ZINC000205950675	EE	Annotated	Mild	
COC(=O)c1ccc2c(c1)[n+](=O)c(C(=O)c1ccccc1)c(C)n2O	ZINC000205977591	EE	Annotated	Anodyne	 
COC(=O)[C@]1(C#N)[C@H](C)C(=O)N(C(C)C)[C@@H]1c1ccc(OC)cc1	ZINC000206021195	EE	Annotated	Mild	 
Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2noc3ccccc23)c1	ZINC000206030463	EE	Annotated	Anodyne	 
Cn1cnc(S(=O)(=O)N2CCC(c3noc4ccccc34)CC2)c1	ZINC000206032095	EE	Annotated	Anodyne	 
C=C1N(S(=O)(=O)C(F)(F)F)CC[C@@]12CN(C)c1ccccc12	ZINC000206037471	EE	Annotated	Mild	 
C=C1N(S(=O)(=O)C(F)(F)F)CC[C@]12CN(C)c1ccccc12	ZINC000206037493	EE	Annotated	Mild	 
CC(C)(C)OC(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)n1	ZINC000206045209	EE	Annotated	Mild	 
Nc1c(Cl)cc(-c2cn(CCC(=O)O)c(=O)cn2)cc1Cl	ZINC000206061908	EE	Annotated	Anodyne	 
CC(C)(C)n1nnnc1[C@@H](C1CC1)N1C(=O)C(=O)c2ccccc21	ZINC000206063238	EE	Annotated	Anodyne	 
CC(C)(C)n1nnnc1[C@H](C1CC1)N1C(=O)C(=O)c2ccccc21	ZINC000206063266	EE	Annotated	Anodyne	 
Nc1ncc(/C=C/CNC(=O)c2cc(Cl)c(Br)[nH]2)[nH]1	ZINC000206063483	EE	Annotated	Anodyne	 
CCOC(=O)c1ncc([B-](OC(C)C)(OC(C)C)OC(C)C)n1C	ZINC000206076910	EE	Annotated	Mild	 
CC(C)(C)OC(=O)N1Cc2ncc(B3OC(C)(C)C(C)(C)O3)nc2C1	ZINC000206078408	EE	Annotated	Mild	 
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nc(C(F)(F)F)c1	ZINC000206084332	EE	Annotated	Mild	 
COC(=O)c1cc(C(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)n1	ZINC000206085230	EE	Annotated	Mild	 
CN(C)C(=O)c1c(OC2CC2)cccc1B1OC(C)(C)C(C)(C)O1	ZINC000206136937	EE	Annotated	Mild	 
CN(C)C(=O)c1cc(OC2CC2)ccc1B1OC(C)(C)C(C)(C)O1	ZINC000206137045	EE	Annotated	Mild	 
CN(C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC1CC1	ZINC000206137090	EE	Annotated	Mild	 
CN(C)C(=O)c1cc(OC2CC2)cc(B2OC(C)(C)C(C)(C)O2)c1	ZINC000206137210	EE	Annotated	Mild	 
CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC2CC2)c1	ZINC000206137292	EE	Annotated	Mild	 
CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC1CC1	ZINC000206137329	EE	Annotated	Mild	 
CN(C)C(=O)c1ccc(OC2CC2)c(B2OC(C)(C)C(C)(C)O2)c1	ZINC000206137369	EE	Annotated	Mild	 
CN(C)C(=O)c1ccc(OC2CC2)cc1B1OC(C)(C)C(C)(C)O1	ZINC000206137448	EE	Annotated	Mild	 
CN(C)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1OC1CC1	ZINC000206138365	EE	Annotated	Mild	 
CN(C)C(=O)c1cccc(OC2CC2)c1B1OC(C)(C)C(C)(C)O1	ZINC000206138405	EE	Annotated	Mild	 
COCCn1cc(Br)c(B2OC(C)(C)C(C)(C)O2)c1	ZINC000206163779	EE	Annotated	Mild	 
COCCn1c(Br)ccc1B1OC(C)(C)C(C)(C)O1	ZINC000206167047	EE	Annotated	Mild	 
CC1(C)OB(c2ccnc(C(=O)NCc3ccccc3)c2)OC1(C)C	ZINC000206170877	EE	Annotated	Mild	 
CC1(C)OB(c2cccnc2C(=O)NCc2ccccc2)OC1(C)C	ZINC000206170952	EE	Annotated	Mild	 
CC1(C)OB(c2cccc(NNC(=O)c3ccccc3)n2)OC1(C)C	ZINC000206171642	EE	Annotated	Reactive	 
CC1(C)OB(c2cnc(N3CCCCC3)c([N+](=O)[O-])c2)OC1(C)C	ZINC000206189651	EE	Annotated	Mild	 
COc1nc(OCc2ccccc2)ncc1B1OC(C)(C)C(C)(C)O1	ZINC000206195167	EE	Annotated	Mild	 
CCOc1nc(N2CCCCC2)ncc1B1OC(C)(C)C(C)(C)O1	ZINC000206196020	EE	Annotated	Mild	 
CNc1nc(OCc2ccccc2)ncc1B1OC(C)(C)C(C)(C)O1	ZINC000206196498	EE	Annotated	Mild	 
CC(C)Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1N1CCOCC1	ZINC000206201721	EE	Annotated	Mild	 
CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCOCC1	ZINC000206202757	EE	Annotated	Mild	 
CC1(C)OB(c2cnc(N3CCOCC3)c(C3CC3)c2)OC1(C)C	ZINC000206202803	EE	Annotated	Mild	 
CC(C)Oc1ncnc(N2CCCC2)c1B1OC(C)(C)C(C)(C)O1	ZINC000206203898	EE	Annotated	Mild	 
CC(C)Oc1ncnc(-n2cccc2)c1B1OC(C)(C)C(C)(C)O1	ZINC000206203983	EE	Annotated	Mild	 
CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@@]1(C)O[C@@H]1[C@@H](C)C[C@H](O)CC	ZINC000206227175	EE	Annotated	Anodyne	
Cc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@@H]12	ZINC000206391107	EE	Annotated	Clean	 
Cc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@H]12	ZINC000206391140	EE	Annotated	Clean	 
CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CCC[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@]213	ZINC000206404029	EE	Annotated	Anodyne	
Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCCl)cc21	ZINC000206709719	EE	Annotated	Reactive	 
O=C(O)/C=C/c1ccc2c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2	ZINC000206734476	EE	Annotated	Clean	
C/C=C\c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C(=O)O)c1CO2	ZINC000207601249	EE	Annotated	Clean	
C=C(CO)[C@H]1CC2=CC[C@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)CO)[C@@H]2C[C@@H]1O	ZINC000207619220	EE	Annotated	Mild	
C=C(CO)[C@H]1CC2=CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2[C@@H](O)C1	ZINC000207619284	EE	Annotated	Mild	
CC1(C)Oc2ccc3[nH]c4cc(O)c(C=O)cc4c3c2[C@@H](O)[C@H]1O	ZINC000207902101	EE	Annotated	Anodyne	
O=C1Cc2ccc3c(c2CNCCc2cc4c(cc21)OCO4)OCO3	ZINC000208880756	EE	Annotated	Anodyne	
O=C1O/C(=C(\C(=O)O)c2ccc(O)cc2)C(O)=C1c1ccc(O)cc1	ZINC000209176338	EE	Annotated	Anodyne	
CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21	ZINC000209238178	EE	Annotated	Anodyne	 
Clc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl	ZINC000209660738	EE	Annotated	Anodyne	 
Cc1cccc(-c2n[nH]c(SCc3cc(O)n4ncnc4n3)n2)c1	ZINC000021093306	EE	Annotated	Anodyne	 
Cc1ccc(-c2n[nH]c(SCc3cc(O)n4ncnc4n3)n2)cc1	ZINC000021093310	EE	Annotated	Anodyne	 
O=C1NC(=S)N/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)s1	ZINC000210355947	EE	Annotated	Anodyne	 
CC1(C)c2cc(CC(=O)c3ccc(O)cc3O)c(O)cc2O[C@H]1CO	ZINC000210537504	EE	Annotated	Anodyne	
C=C[C@@](C)(O)Cc1cc(CC(=O)c2ccc(O)cc2O)c(O)cc1O	ZINC000210537582	EE	Annotated	Mild	
C=C[C@](C)(CO)c1cc(CC(=O)c2ccc(O)cc2O)c(O)cc1O	ZINC000210537653	EE	Annotated	Mild	
COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1	ZINC000210843035	EE	Annotated	Anodyne	 
CCC(=O)C[C@H](C)[C@@H]1O[C@]1(C)/C=C\C(=O)N[C@H](CO)[C@@H](C)CC	ZINC000210913566	EE	Annotated	Anodyne	
O=C1CC[C@@H](C(=O)Nc2nc3ccccc3n2C2CCCCC2)NN1	ZINC000212062353	EE	Annotated	Anodyne	 
O=C1CC[C@H](C(=O)Nc2nc3ccccc3n2C2CCCCC2)NN1	ZINC000212062414	EE	Annotated	Anodyne	 
C[C@@H]1CCC/C=C/[C@]2(O)CC(=O)c3c(cc(O)cc3O2)CC(=O)O1	ZINC000212667586	EE	Annotated	Anodyne	
O=C1CC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)NN1	ZINC000213736110	EE	Annotated	Anodyne	 
O=C1CC[C@H](C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)NN1	ZINC000213736168	EE	Annotated	Anodyne	 
CCOC(=O)c1noc2nc(C)nc(NCCN3CCC(C)CC3)c12	ZINC000021539140	EE	Annotated	Anodyne	 
CCOC(=O)c1noc2nc(C)n(Cc3ccc(F)cc3)c(=O)c12	ZINC000021648679	EE	Annotated	Anodyne	 
CCOCCCNC(=O)c1sc(N2CCCC2)nc1COCC	ZINC000021651573	EE	Annotated	Anodyne	 
COCCNc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2n1	ZINC000021881921	EE	Annotated	Anodyne	 
COC(=O)c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12	ZINC000215508915	EE	Annotated	Anodyne	 
O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21	ZINC000215558792	EE	Annotated	Anodyne	 
CC(C)(O)C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2	ZINC000215739486	EE	Annotated	Mild	 
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)c1[nH]c(C(N)=O)nc1-2	ZINC000215771998	EE	Annotated	Mild	 
Cn1c(C(N)=O)nc2c1C1CC(C1)c1ccc(C#CC(C)(C)O)cc1-2	ZINC000215773351	EE	Annotated	Mild	 
C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C)cc2)n1	ZINC000215894839	EE	Annotated	Reactive	 
CCc1noc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C[C@@]34C=C[C@H]2O4)n1	ZINC000216249967	EE	Annotated	Anodyne	 
CCc1noc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C[C@@]34C=C[C@H]2O4)n1	ZINC000216250014	EE	Annotated	Anodyne	 
O=C(COc1ccc(F)cc1)NCC(=O)Nc1c(F)cccc1F	ZINC000217488801	EE	Annotated	Anodyne	 
Cc1cccc(OCC(=O)NCC(=O)Nc2c(F)cccc2F)c1	ZINC000217494027	EE	Annotated	Anodyne	 
NC1=N[C@@]2(CS1)c1cc(Br)ccc1OCC21COC1	ZINC000218002097	EE	Annotated	Anodyne	 
NC1=N[C@]2(CS1)c1cc(Br)ccc1OCC21COC1	ZINC000218002172	EE	Annotated	Anodyne	 
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCNCC2)n1	ZINC000218482441	EE	Annotated	Anodyne	 
O=C(O)CCCCSS[C@H]1C=CC=CN1N1C(=O)CCC1=O	ZINC000218486418	EE	Annotated	Reactive	 
O=C(O)CCCCSS[C@@H]1C=CC=CN1N1C(=O)CCC1=O	ZINC000218486486	EE	Annotated	Reactive	 
COCCNC(=O)Nc1cc2[nH]nc(-c3ccc(C#N)cc3)c2cn1	ZINC000218534291	EE	Annotated	Mild	 
Cc1cccc(C)c1CN1C(=O)c2nnc(-c3cnccn3)n2C[C@@H]1C	ZINC000219128301	EE	Annotated	Anodyne	 
C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1[C@@H](C)c1ccccc1	ZINC000219134432	EE	Annotated	Anodyne	 
C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1[C@H](C)c1ccccc1	ZINC000219134507	EE	Annotated	Anodyne	 
C[C@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)CF	ZINC000219438171	EE	Annotated	Mild	 
C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)CF	ZINC000219438239	EE	Annotated	Mild	 
O=C(N[C@H]1CNC1=O)OCCCCc1ccc(C(F)(F)F)cc1	ZINC000219539113	EE	Annotated	Anodyne	 
NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCC3)ccc1C1CC2C1	ZINC000219546005	EE	Annotated	Mild	 
O=c1cc(-c2ccc3c(c2)OCO3)nc2nc(Cc3ccccc3)[nH]n12	ZINC000219598520	EE	Annotated	Anodyne	 
O=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3ccccn3)[nH]n12	ZINC000219598734	EE	Annotated	Anodyne	 
C[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O	ZINC000219955422	EE	Annotated	Anodyne	in-vitro
C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O	ZINC000219955493	EE	Annotated	Anodyne	in-vitro
CCN1CCN([C@@H](c2ccccc2)c2nnnn2C(C)(C)C)CC1	ZINC000022032549	EE	Annotated	Anodyne	 
COc1ccc2c(c1)[C@H](N1CCN(C)CC1)c1cccnc1CO2	ZINC000022441281	EE	Annotated	Anodyne	
CNC(=O)COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1	ZINC000220425313	EE	Annotated	Anodyne	 
O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CCC(=O)C1O	ZINC000220465393	EE	Annotated	Anodyne	 
COC/C=C/c1ccc2c(c1)[C@]1(COC(N)=N1)C1(COC1)C(C)(C)O2	ZINC000220720653	EE	Annotated	Anodyne	 
COC/C=C/c1ccc2c(c1)[C@@]1(COC(N)=N1)C1(COC1)C(C)(C)O2	ZINC000220720729	EE	Annotated	Anodyne	 
O=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)F)n2)ncc1F	ZINC000221101051	EE	Annotated	Anodyne	 
N#Cc1cncc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)c1	ZINC000221150600	EE	Annotated	Mild	 
N#C[C@H]1C[C@@H](N)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	ZINC000221156468	EE	Annotated	Mild	 
N#C[C@H]1C[C@@H](N)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	ZINC000221156539	EE	Annotated	Mild	 
N#Cc1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cn1	ZINC000221164894	EE	Annotated	Mild	 
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CN)cc2)n1	ZINC000221195872	EE	Annotated	Mild	 
N#C[C@H]1C[C@@H](O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	ZINC000221213021	EE	Annotated	Mild	 
N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	ZINC000221213080	EE	Annotated	Mild	 
N#C[C@H]1C[C@H](O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	ZINC000221213141	EE	Annotated	Mild	 
N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	ZINC000221213193	EE	Annotated	Mild	 
N#CC1(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CCC1	ZINC000221231190	EE	Annotated	Mild	 
Nc1ncc(-c2cc(N3CC4CC3C4)cc(N3CC4CC3C4)n2)cn1	ZINC000221269648	EE	Annotated	Anodyne	 
C[C@@H]1CCCN1c1nc(-c2cnc(N)nc2)cc(C2CCOCC2)n1	ZINC000221269925	EE	Annotated	Anodyne	 
C[C@H]1CCCN1c1nc(-c2cnc(N)nc2)cc(C2CCOCC2)n1	ZINC000221269968	EE	Annotated	Anodyne	 
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccnc(F)c1	ZINC000221634867	EE	Annotated	Mild	 
Cc1cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)ccn1	ZINC000221634948	EE	Annotated	Mild	 
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccncc1F	ZINC000221635178	EE	Annotated	Mild	 
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(F)nc1	ZINC000221635896	EE	Annotated	Mild	 
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cccnc1F	ZINC000221636395	EE	Annotated	Mild	 
COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3c(F)ccc(F)c32)cc1	ZINC000221943671	EE	Annotated	Anodyne	 
COc1ccc(C(=O)C[C@]2(O)C(=O)Nc3c(F)ccc(F)c32)cc1	ZINC000221943721	EE	Annotated	Anodyne	 
O=C(O)c1cc(S(=O)(=O)N2CCCCC2)c2ccccc2c1O	ZINC000222176142	EE	Annotated	Anodyne	 
COC1CCN(c2nccc(Nc3cc4nc[nH]c4cn3)n2)CC1	ZINC000222736553	EE	Annotated	Anodyne	 
N#Cc1cc([C@@]23CO[C@@H](CF)C[C@H]2CSC(N)=N3)c(F)cc1F	ZINC000223174069	EE	Annotated	Mild	 
CN(C[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)c1ccn(C(F)F)n1	ZINC000223358446	EE	Annotated	Anodyne	 
CN(C[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)c1ccn(C(F)F)n1	ZINC000223358507	EE	Annotated	Anodyne	 
CN1CCc2c(sc3nc(-c4ccncc4)nc(NCCN)c23)C1	ZINC000223681502	EE	Annotated	Anodyne	 
Cn1cc(-c2nc(NCCN)c3c4c(sc3n2)CCCC4)cn1	ZINC000223687184	EE	Annotated	Anodyne	 
c1n[nH]cc1-c1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3	ZINC000223691883	EE	Annotated	Anodyne	 
COc1ccc(-c2cnc3ccc(NCCCO)nn23)c(OC)c1	ZINC000223806140	EE	Annotated	Anodyne	 
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@H]1CCCO1)c2O	ZINC000224229501	EE	Annotated	Clean	
CNC[C@H](O)COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F	ZINC000224545508	EE	Annotated	Anodyne	 
CNC[C@@H](O)COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F	ZINC000224545551	EE	Annotated	Anodyne	 
Nc1ncc(-c2ccc(-c3cccnc3OCCO)cc2F)cn1	ZINC000224786160	EE	Annotated	Anodyne	 
Nc1cnc(-c2ccc(-c3cccnc3OCCO)cc2F)cn1	ZINC000224819631	EE	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccccc2O)c1C	ZINC000022573539	EE	Annotated	Reactive	 
OCC[C@@H]1CN(Cc2ccon2)CCN1Cc1ccc(F)c(F)c1	ZINC000022853548	EE	Annotated	Anodyne	 
OCC[C@H]1CN(Cc2ccon2)CCN1Cc1ccc(F)c(F)c1	ZINC000022853551	EE	Annotated	Anodyne	 
CN(C)CCNC[C@@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1	ZINC000022872559	EE	Annotated	Anodyne	
CN(C)CCNC[C@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1	ZINC000022872561	EE	Annotated	Anodyne	
OCC[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCN1C1CCCC1	ZINC000022916422	EE	Annotated	Anodyne	 
OCC[C@H]1CN(Cc2nc3ccccc3[nH]2)CCN1C1CCCC1	ZINC000022916427	EE	Annotated	Anodyne	 
O[C@H]1CN(Cc2ccc(C3CCCC3)s2)C[C@@H]1N1CCOCC1	ZINC000022919019	EE	Annotated	Anodyne	 
OCCN1CCN([C@@H]2Cn3cccc3Sc3ccc(F)cc32)CC1	ZINC000022925253	EE	Annotated	Anodyne	
OCCN1CCN([C@H]2Cn3cccc3Sc3ccc(F)cc32)CC1	ZINC000022925258	EE	Annotated	Anodyne	
CC(C)=CCN1CCN(Cc2cc(CC(C)C)[nH]n2)C[C@@H]1CCO	ZINC000022926541	EE	Annotated	Anodyne	 
CCn1ccnc1CN1CCN(Cc2cccs2)[C@@H](CCO)C1	ZINC000022926586	EE	Annotated	Anodyne	 
CSc1ncc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)cn1	ZINC000022932548	EE	Annotated	Anodyne	 
CC(=O)Nc1ccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)cc1	ZINC000022932716	EE	Annotated	Anodyne	 
CC(C)=CCN1CCN(Cc2c(C)nn(C)c2Cl)C[C@@H]1CCO	ZINC000022932838	EE	Annotated	Anodyne	 
Cc1c(C)c2c(c(C)c1O)[C@H](CN1CCN(CCO)CC1)C(C)(C)O2	ZINC000022934282	EE	Annotated	Anodyne	
Cc1c(C)c2c(c(C)c1O)[C@@H](CN1CCN(CCO)CC1)C(C)(C)O2	ZINC000022934286	EE	Annotated	Anodyne	
CCCC[C@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H](N)CS	ZINC000022938318	EE	Annotated	Mild	
CC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS	ZINC000022938332	EE	Annotated	Mild	
COc1ccc2c(c1)[C@@H](N1CCN(C)CC1)c1cccnc1CO2	ZINC000022942260	EE	Annotated	Anodyne	
COCc1c(O)cc2c(c1O)C(=O)c1ccc(OC)c(OC)c1C2=O	ZINC000225601076	EE	Annotated	Clean	
CN(C)c1ccc(/C=N\[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000228944485	EE	Annotated	Mild	 
O=c1cc([C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)nc[nH]1	ZINC000023144967	EE	Annotated	Anodyne	 
O=c1cc([C@H]2CCCN(Cc3cccn3-c3nccs3)C2)nc[nH]1	ZINC000023144972	EE	Annotated	Anodyne	 
COc1ccc(OCc2nc(C3CCN(C)CC3)cc(=O)[nH]2)cc1	ZINC000023145720	EE	Annotated	Anodyne	 
CN(CCc1ccccn1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O	ZINC000023146104	EE	Annotated	Anodyne	 
C[C@@H]1Cc2cc(C(=O)N3CCC(c4cc(=O)[nH]cn4)CC3)ccc2O1	ZINC000023214524	EE	Annotated	Anodyne	 
C[C@H]1Cc2cc(C(=O)N3CCC(c4cc(=O)[nH]cn4)CC3)ccc2O1	ZINC000023214527	EE	Annotated	Anodyne	 
Cc1cnc(NCCCn2nnc3ccccc32)nc1-c1cnn(C)c1	ZINC000023232089	EE	Annotated	Anodyne	 
Cc1cc(-c2[nH]nc3c2CN(C(=O)Cn2cccn2)CC3)c(C)o1	ZINC000023251584	EE	Annotated	Anodyne	 
Cc1cnc(N2CCC[C@@H](Cn3ccnc3)C2)nc1-c1cnn(C)c1	ZINC000023251617	EE	Annotated	Anodyne	 
Cc1cnc(N2CCC[C@H](Cn3ccnc3)C2)nc1-c1cnn(C)c1	ZINC000023251620	EE	Annotated	Anodyne	 
O[C@H]1[C@H](N2CCOC3(CCCC3)C2)c2ccccc2C12CCNCC2	ZINC000023251740	EE	Annotated	Anodyne	 
O=C(Cc1cnc2ccccn12)N1CCc2[nH]nc(C3CCC3)c2C1	ZINC000023310836	EE	Annotated	Anodyne	 
O=C(NCc1[nH]nc2c1CCC2)Nc1nnc(-c2ccco2)s1	ZINC000023311107	EE	Annotated	Anodyne	 
Cc1nc(CCN(C)C(=O)Nc2n[nH]c(C3CCCCC3)n2)no1	ZINC000023311364	EE	Annotated	Anodyne	 
Cc1nc(-c2ccc(CN3CCC[C@@H](N(C)C)C3)cc2)[nH]c(=O)c1F	ZINC000023338946	EE	Annotated	Anodyne	 
Cc1nc(-c2ccc(CN3CCC[C@H](N(C)C)C3)cc2)[nH]c(=O)c1F	ZINC000023338948	EE	Annotated	Anodyne	 
O=C(CCc1ccc(-c2cccs2)o1)NCc1cc(=O)[nH]cn1	ZINC000023379724	EE	Annotated	Anodyne	 
CN(CCC1CCOCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O	ZINC000023399288	EE	Annotated	Anodyne	 
O=c1cc(C2CCNCC2)nc(C2(c3ccccc3)CCOCC2)[nH]1	ZINC000023399424	EE	Annotated	Anodyne	 
Cn1ncnc1-c1ccnc(NCc2cccc(OC(F)F)c2)n1	ZINC000023399665	EE	Annotated	Anodyne	 
CCOc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OCC	ZINC000023408588	EE	Annotated	Bother	 
OCc1ccc(CN2CCC(n3cc(-c4ccccn4)nn3)CC2)o1	ZINC000023429660	EE	Annotated	Anodyne	 
CCCCS(=O)(=O)N1CCc2[nH]nc(-c3c(C)noc3C)c2C1	ZINC000023478233	EE	Annotated	Anodyne	 
N#CC1(C#N)N[C@H](c2ccccc2)C(C#N)(C#N)N[C@H]1c1ccccc1	ZINC000023478276	EE	Annotated	Mild	
CCn1nc(C)c(-c2ccnc(NCc3nnc4n3CCC4)n2)c1C	ZINC000023478404	EE	Annotated	Anodyne	 
Cc1cnc(NCc2cccc(-n3cncn3)c2)nc1-c1ccnn1C	ZINC000023478900	EE	Annotated	Anodyne	 
Cn1cncc1C(=O)N1CCc2[nH]nc(CCc3ccccc3)c2C1	ZINC000023478949	EE	Annotated	Anodyne	 
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000230074037	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000230074043	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000230074048	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000230074054	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(CC[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	ZINC000230080315	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(CC[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	ZINC000230080318	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(CC[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	ZINC000230080328	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080610	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080619	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080631	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080638	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000230080644	EE	Annotated	Mild	in-man
C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000230080651	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@@]4(C)CCC[C@]23OC4=O)[C@@H]1O	ZINC000230080657	EE	Annotated	Mild	in-man
C=C1[C@@H]2CC[C@@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@@]4(C)CCC[C@]23OC4=O)[C@@H]1O	ZINC000230080663	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080765	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000230080769	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]([C@@H]21)[C@@H]3O	ZINC000230086758	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]3O)[C@@H]21	ZINC000230086764	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]([C@@H]21)[C@@H]3O	ZINC000230086771	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@]2(CO)C(=O)O[C@@H]([C@@H]21)[C@@H]3O	ZINC000230087148	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@@H]3O)[C@@H]21	ZINC000230087154	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCC[C@@]2(CO)C(=O)O[C@@H]([C@@H]21)[C@@H]3O	ZINC000230087159	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000230088041	EE	Annotated	Mild	in-man
C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000230088046	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@@]4(C)CCC[C@@]32COC4=O)[C@@H]1O	ZINC000230088052	EE	Annotated	Mild	in-man
C=C1[C@@H]2CC[C@@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@@]4(C)CCC[C@@]32COC4=O)[C@@H]1O	ZINC000230088059	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230091742	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230091748	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230091754	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230091760	EE	Annotated	Mild	in-man
CC[C@H](C)[C@H]1C[C@H]([C@H](C)CC)C=C1[C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O	ZINC000230093207	EE	Annotated	Anodyne	in-man
CC[C@H](C)[C@@H]1C=C([C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O)[C@@H]([C@@H](C)CC)C1	ZINC000230093212	EE	Annotated	Anodyne	in-man
CC[C@H](C)[C@H]1C[C@@H]([C@H](C)CC)C=C1[C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O	ZINC000230093219	EE	Annotated	Anodyne	in-man
CC[C@H](C)[C@H]1C=C([C@@H](O)C[C@@H](O)[C@@H](O)C(=O)O)[C@@H]([C@@H](C)CC)C1	ZINC000230093225	EE	Annotated	Anodyne	in-man
C=C1C[C@@]23C[C@@H]1CC=C2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230096384	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@H]1CC=C2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230096388	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@H]1CC=C2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230096394	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230096399	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]23C)[C@@H]1C	ZINC000230102555	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]23C)[C@@H]1C	ZINC000230102562	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230103801	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230103806	EE	Annotated	Mild	in-man
C=C1C[C@]23C[C@]1(O)CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000230103810	EE	Annotated	Mild	in-man
CC1=C[C@@H](O/C=C2\C(=O)O[C@H]3[C@@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000230104020	EE	Annotated	Anodyne	in-man
CC1=C[C@H](O/C=C2\C(=O)O[C@H]3[C@@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000230104027	EE	Annotated	Anodyne	in-man
CC(C)c1csc(C(=O)N[C@@H](c2cnn(C)c2)C2CC(O)C2)n1	ZINC000230462007	EE	Annotated	Anodyne	 
COc1cncc([C@@H](NC2CSCCSC2)C2CC(O)C2)c1	ZINC000230490190	EE	Annotated	Anodyne	 
O=C(N[C@@H](c1cccs1)C1CC(O)C1)c1ccc2n[nH]nc2c1	ZINC000230507212	EE	Annotated	Anodyne	 
O=C(N[C@@H](c1cccs1)C1CC(O)C1)C1(Cn2ccnc2)CC1	ZINC000230508297	EE	Annotated	Anodyne	 
COCc1c(C(=O)N[C@@H](c2cccs2)C2CC(O)C2)noc1C	ZINC000230515679	EE	Annotated	Anodyne	 
Cn1cc([C@H](NC(=O)c2ccc3scnc3c2)C2CC(O)C2)cn1	ZINC000230532621	EE	Annotated	Anodyne	 
Cn1cc([C@H](NC(=O)c2ccc(Cl)s2)C2CC(O)C2)cn1	ZINC000230552706	EE	Annotated	Anodyne	 
O=C(N[C@@H](c1cccs1)C1CC(O)C1)c1cnc2cccnn12	ZINC000230560404	EE	Annotated	Anodyne	 
Cc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(N)c1-c1ccccc1	ZINC000230560712	EE	Annotated	Anodyne	 
CCc1nc(C)c(C(=O)N[C@@H](c2ccc(OC)nc2)C2CC(O)C2)o1	ZINC000230561007	EE	Annotated	Anodyne	 
Cc1cccc(NS(=O)(=O)c2cnc3sc(C)cn3c2=O)c1	ZINC000230564247	EE	Annotated	Anodyne	 
O=C(Cn1cnc2ccccc21)N[C@H](c1ccccn1)C1CC(O)C1	ZINC000230582428	EE	Annotated	Anodyne	 
O=C(N[C@@H](Cc1ccccn1)C1CC(O)C1)c1ccc2c(c1)CCO2	ZINC000230582942	EE	Annotated	Anodyne	 
Cc1cc(C)c(C(=O)N[C@H](C2CCNCC2)C2CC(O)C2)c(C)c1	ZINC000230596536	EE	Annotated	Anodyne	 
C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000231170533	EE	Annotated	Mild	
Cc1cnc(N2CC[C@@]3(O)CCCC[C@H]3C2)nc1-c1ccnn1C	ZINC000023505879	EE	Annotated	Anodyne	 
Cc1n[nH]c(SCC(=O)N2CCc3[nH]nc(CC(C)(C)C)c3C2)n1	ZINC000023542212	EE	Annotated	Anodyne	 
COc1cc(F)c(CN2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cc1OC	ZINC000023543551	EE	Annotated	Anodyne	 
COc1cc(F)c(CN2CCC[C@H](c3cc(=O)[nH]cn3)C2)cc1OC	ZINC000023543554	EE	Annotated	Anodyne	 
Cc1cc2ncn(Cc3nc([C@@H]4CCCNC4)cc(=O)[nH]3)c2cc1C	ZINC000023580861	EE	Annotated	Anodyne	 
Cc1cc2ncn(Cc3nc([C@H]4CCCNC4)cc(=O)[nH]3)c2cc1C	ZINC000023580863	EE	Annotated	Anodyne	 
CN(C)Cc1cn(C[C@@H]2CCCN(c3nccc4occc34)C2)nn1	ZINC000023580901	EE	Annotated	Anodyne	 
CN(C)Cc1cn(C[C@H]2CCCN(c3nccc4occc34)C2)nn1	ZINC000023580903	EE	Annotated	Anodyne	 
Cc1nc(C2CCN(C(=O)c3cc(C(C)C)no3)CC2)cc(=O)[nH]1	ZINC000023581207	EE	Annotated	Anodyne	 
Cc1nc(C2CCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)cc(=O)[nH]1	ZINC000023581428	EE	Annotated	Anodyne	 
CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H]2c2ccc(C(N)=O)s2)O1	ZINC000023619591	EE	Annotated	Mild	 
CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H]2c2ccc(C(N)=O)s2)O1	ZINC000023619592	EE	Annotated	Mild	 
CCc1nnc(CN(C)/C(O)=N/c2nc(-c3cccc(C)c3)n[nH]2)o1	ZINC000023619941	EE	Annotated	Mild	 
Cc1n[nH]c(NC(=O)NCc2c[nH]nc2-c2ccc(Cl)cc2)n1	ZINC000023620005	EE	Annotated	Anodyne	 
CC(C)C(=O)OCc1ccc([C@@](C)(O)COC(=O)C(C)C)c(O)c1	ZINC000238730914	EE	Annotated	Anodyne	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	ZINC000238731051	EE	Annotated	Mild	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000238731084	EE	Annotated	Mild	
COc1ccc2c(c1)N[C@H]1[C@@H]3[C@H](OC)OC=C4CN5CC[C@]21[C@@H]5C[C@@H]43	ZINC000238731100	EE	Annotated	Anodyne	
COc1cc2c3c4c1O[C@]1(OC)C[C@]4(CC[C@@H]1O)C[C@@H]3N(C)CC2	ZINC000238731340	EE	Annotated	Anodyne	
CO[C@H]1O[C@]2(OC)C[C@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@H](OC)C2=C1C	ZINC000238732017	EE	Annotated	Clean	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	ZINC000238732023	EE	Annotated	Mild	
C/C=C1\CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@H]4N(C)c1c(OC)cccc15	ZINC000238732068	EE	Annotated	Anodyne	
C=C[C@H]1CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@H]5C(=O)OC	ZINC000238732076	EE	Annotated	Mild	
CC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@@H](C)[C@](O)(c4ccccc4)[C@@H](C[C@@]1(C)O)N32	ZINC000238732382	EE	Annotated	Anodyne	
CC1=C[C@]2(O)C(=O)/C(C)=C/[C@@H]3[C@H](C[C@@H](O)/C(C)=C/[C@H]2C1=O)C3(C)C	ZINC000238732398	EE	Annotated	Mild	
CC(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]21C)=C\CO	ZINC000238732407	EE	Annotated	Anodyne	
C=CCc1cc(-c2c(O)ccc(C[C@H](O)CO)c2OC)ccc1O	ZINC000238732470	EE	Annotated	Mild	
C/C=C\C(=O)O[C@@H]1C[C@@H]2OC[C@@]23O[C@@H]2C=C(C)C(=O)C[C@]2(C)[C@@]13C	ZINC000238732604	EE	Annotated	Mild	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]1(CCC[C@@]2(C)CO[C@H](O)[C@H]21)COC3=O	ZINC000238732658	EE	Annotated	Anodyne	
CC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@@H](C)[C@](O)(c4ccccc4)[C@H](C[C@@]1(C)O)N32	ZINC000238732907	EE	Annotated	Anodyne	
CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@@H](OC(=O)C(C)C)C[C@@]2(C)O	ZINC000238732948	EE	Annotated	Anodyne	
O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1C[C@@H](O)C[C@H](c2ccco2)N1C3	ZINC000238733073	EE	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@@H](O)[C@]3(C)C[C@@H](OCC(C)C)[C@@H]12	ZINC000238733336	EE	Annotated	Mild	
CC(=O)O[C@H]1[C@@H](O)C[C@]2(C)[C@H]3[C@H]4C[C@@]2([C@H](OC(C)=O)[C@]43C)C1(C)C	ZINC000238733673	EE	Annotated	Anodyne	
CC(=O)O[C@@H](C)[C@H](/C=C1\C=C(C)C2=NCC[C@H]3O[C@]213)OC(=O)C(C)C	ZINC000238733975	EE	Annotated	Anodyne	
CCC[C@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1ccccc1C3=O	ZINC000238733990	EE	Annotated	Clean	
CCC(=O)O[C@H]1C=CC2=C(C[C@@H]3C(=O)[C@@H](C)C[C@]24NCCC[C@@H]34)N1	ZINC000238734163	EE	Annotated	Anodyne	
C=C1[C@H](O)[C@H]2O[C@@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@@]1(C)C(=O)[C@H](O)[C@@]23C	ZINC000238734386	EE	Annotated	Mild	
C/C=C1\CN2CC[C@]34C(=O)c5ccccc5N3[C@H](C(=O)OC)[C@H]1C[C@H]24	ZINC000238734482	EE	Annotated	Anodyne	
C/C=C1\CN2CC[C@]34c5cc(OC)ccc5N[C@H]3[C@H](CO)[C@H]1C[C@H]24	ZINC000238734800	EE	Annotated	Anodyne	
C[C@@H]1[C@H](O)[C@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000238734901	EE	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(/C(=O)OC)CC[C@@H]12	ZINC000238734906	EE	Annotated	Mild	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C	ZINC000238734957	EE	Annotated	Mild	
C=C(C)C(=O)O[C@H]1CCC(CO)=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]21C	ZINC000238734961	EE	Annotated	Mild	
C/C1=C\[C@H](O)[C@H](O)[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C1	ZINC000238735135	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2C[C@]3(CO)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12	ZINC000238735173	EE	Annotated	Mild	
C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@H]3C(=O)OC	ZINC000238735216	EE	Annotated	Anodyne	
COc1c(O)cc2c(c1O)C(=O)/C(=C/c1ccc(O)c(O)c1)CO2	ZINC000238735231	EE	Annotated	Mild	
CC(=O)Oc1c2c(cc3ccc(=O)oc13)C[C@@H](C(C)(C)OC(C)=O)O2	ZINC000238735355	EE	Annotated	Anodyne	
COc1c(O)cccc1-c1coc2c(O)c3c(c(O)c2c1=O)OCO3	ZINC000238735558	EE	Annotated	Anodyne	
COc1ccc(C[C@@]2(O)Oc3cc(OC)cc(OC)c3C2=O)cc1	ZINC000238736047	EE	Annotated	Anodyne	
CC/C=C/C/C=C\[C@H]1CC(=O)NCCCN(C(C)=O)CCCCN1	ZINC000238736081	EE	Annotated	Anodyne	
C/C=C1\CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O	ZINC000238736274	EE	Annotated	Clean	
C=C1[C@@H]2CC[C@@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000238736371	EE	Annotated	Mild	
C=CC(C)(C)[C@]1(C)OC=C[C@@]1(C)CC(=O)[C@H](O)[C@H](OC)[C@H](C)O	ZINC000238736432	EE	Annotated	Mild	
C[C@]12CCC[C@]3(OC1=O)[C@H]2[C@@H](C(=O)O)[C@@]12C[C@@H](CC[C@@H]31)[C@](C)(O)C2	ZINC000238736608	EE	Annotated	Anodyne	
C[C@]1([C@H](O)CO)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@H](O)[C@]3(C)CO)C1	ZINC000238736777	EE	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]12	ZINC000238736977	EE	Annotated	Mild	
CO[C@@](C)(C(=O)O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(C)=O)[C@@H]2C	ZINC000238737023	EE	Annotated	Mild	
C=C1CO[C@H]2[C@H]3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](O)[C@]3(C)CC(=O)O[C@]123	ZINC000238737146	EE	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)C(C)C)C(=C)[C@H]21	ZINC000238737318	EE	Annotated	Mild	
C=C[C@]12C[N+](C)([O-])[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@@H]32	ZINC000238737399	EE	Annotated	Mild	
C[C@@]1([C@H](O)CO)C=C2CC[C@@H]3[C@@](C)(CO)CC(=O)C[C@@]3(C)[C@@H]2CC1	ZINC000238737484	EE	Annotated	Anodyne	
C=C1CC[C@@H]2C[C@@H](O)C3=C(C(=O)[C@@H](/C(C)=C/[C@@H](O)C1)[C@H]3O)C2(C)C	ZINC000238737541	EE	Annotated	Mild	
CC1(C)C[C@@H](O)C[C@@]2(C)[C@H]1CC=C(CO)[C@@H]2CC/C(=C/CO)CO	ZINC000238737596	EE	Annotated	Anodyne	
C/C1=C\[C@@H]2[C@H](C[C@@H](O)/C(C)=C/[C@H]3C(=O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	ZINC000238737828	EE	Annotated	Mild	
C=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@@H]3O	ZINC000238738000	EE	Annotated	Mild	
C[C@@]1([C@H](O)CO)CC[C@H]2C(=CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]32C)C1	ZINC000238738350	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	ZINC000238738366	EE	Annotated	Mild	
CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@](O)(CO)[C@H](C[C@@H]21)C[C@H]3O	ZINC000238738840	EE	Annotated	Anodyne	
C/C1=C\[C@@H]2[C@H](C[C@@H](O)/C(C)=C/[C@H]3C(=O)[C@H](C)C[C@]3(O)C1=O)C2(C)C	ZINC000238738867	EE	Annotated	Mild	
C[C@]12C[C@@H](c3ccoc3)O[C@]13C[C@@H](OC3=O)[C@H]1[C@@H]3C[C@H](C[C@@H]12)OC3=O	ZINC000238739238	EE	Annotated	Anodyne	
COC(=O)[C@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/[C@H](O)C[C@H](C)O	ZINC000238739424	EE	Annotated	Mild	
COc1cc2c(c3c1OCO3)C(=O)c1c(OC)cc(C)c(O)c1C2=O	ZINC000238739528	EE	Annotated	Clean	
C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@@H]2C[C@H]3O	ZINC000238739530	EE	Annotated	Mild	
CC1=CC[C@H](OS(=O)(=O)O)[C@@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12	ZINC000238739656	EE	Annotated	Anodyne	
C/C=C1\CN2[C@H]3C[C@@]45c6cccc(OC)c6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O	ZINC000238739708	EE	Annotated	Anodyne	
COc1c(/C=C\C(=O)O)c2c(c3occc13)OC[C@H](C(C)(C)O)O2	ZINC000238739871	EE	Annotated	Anodyne	
COC1=C(O)C(=O)c2c(OC)c3c(c(O)c2C1=O)[C@@H](C)O[C@@H](C)C3	ZINC000238739938	EE	Annotated	Mild	
C=C(C)O[C@H]1C[C@@](C)(O)[C@]23CC[C@](C)(OO2)[C@H]3[C@H]2OC(=O)C(=C)[C@@H]12	ZINC000238740042	EE	Annotated	Reactive	
C=C1C[C@]23C[C@H]1[C@@H](O)C=C2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000238740225	EE	Annotated	Mild	
C[C@]1([C@H](O)CO)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@H](O)[C@@]3(C)CO)C1	ZINC000238740298	EE	Annotated	Anodyne	
COc1cc2c3c(c1O)C1=C(C=C[C@H](OC)[C@@H]1O)C[C@H]3[N+](C)(C)CC2	ZINC000238740535	EE	Annotated	Bother	
CC(C)=C[C@@H]1C=C(C=O)[C@H]2CC[C@@]3(C)C[C@@](O)(CC[C@@H]3O)[C@@H]2[C@H]1O	ZINC000238740539	EE	Annotated	Reactive	
COc1ccc2c(c1O)[C@@]13CCN(C)[C@@](OC)(C1)C(=O)C=C3C=C2	ZINC000238740726	EE	Annotated	Mild	
CC[C@@H]1CO[C@@H](O)[C@H]2[C@H]1C[C@@H]1N[C@H]2[C@@H](O)c2c1n(C)c1ccccc21	ZINC000238741016	EE	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	ZINC000238741143	EE	Annotated	Mild	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@@]4(O[C@H]4C)[C@H]1C[C@@H]23	ZINC000238741198	EE	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C	ZINC000238741332	EE	Annotated	Mild	
C=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000238741342	EE	Annotated	Mild	
CC1(C)[C@H]2CCC3=C[C@@](C)([C@H](O)CO)CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O	ZINC000238741463	EE	Annotated	Anodyne	
COC(=O)C1=C[C@H]2C[C@H](OC(C)=O)[C@H]3CCCN4CCC[C@@]32C4=C1	ZINC000238742095	EE	Annotated	Anodyne	
C=C1CC[C@H]2[C@@H](OC(=O)[C@@]2(O)CCl)[C@@H]2[C@@H](COC(C)=O)CC[C@H]12	ZINC000238742239	EE	Annotated	Reactive	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000238742251	EE	Annotated	Mild	
C/C(=C\C=C\[C@H](C)/C=C\CC(C)C)[C@H]1[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O	ZINC000238742388	EE	Annotated	Anodyne	
C/C=C1/CN2CC[C@@]34C(=O)c5ccccc5N3[C@H](C(=O)OC)[C@@H]1C[C@@H]24	ZINC000238742412	EE	Annotated	Anodyne	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)[C@@H](O)C(=O)[C@H]12	ZINC000238742613	EE	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000238742745	EE	Annotated	Mild	
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)([C@H](O)CO)C=C3[C@H](O)C[C@@H]12	ZINC000238742795	EE	Annotated	Anodyne	
COc1c(O)cc2c(c1OC)C(=O)c1c(O)cc(C)c(OC)c1C2=O	ZINC000238742958	EE	Annotated	Clean	
C=C[C@@]1(C)C[C@@H](OC(=O)C(=C)CO)[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@@H]1C(=C)C	ZINC000238743333	EE	Annotated	Mild	
C=C1C(=O)O[C@H]2C3=C(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)CC[C@@H]12	ZINC000238743446	EE	Annotated	Mild	
CC#CC#C/C=C1\O[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H]2O[C@@H]12	ZINC000238743814	EE	Annotated	Mild	
COc1c(O)cc2c(c1OC)CCCN1CCC3=CC[C@H](O)C[C@]321	ZINC000238743949	EE	Annotated	Anodyne	
CO[C@]12C[C@@]3(CC[C@H]4c5c(cc(O)c(c53)O1)CCN4C)CC[C@H]2O	ZINC000238743988	EE	Annotated	Anodyne	
C=C[C@@](C)(O)[C@H](O)C[C@@H]1C(=C)[C@H](O)C[C@@H]2[C@@](C)(CO)CCC[C@@]12C	ZINC000238744269	EE	Annotated	Mild	
COc1cccc(OC)c1[C@H]1OC(=O)c2cc(CO)c(OC)c(O)c21	ZINC000238744335	EE	Annotated	Anodyne	
CC[C@@H](C)[C@@H]1C[C@H]([C@H](C)CC)C=C1[C@H](O)C[C@H](O)[C@@H](O)C(=O)O	ZINC000238744413	EE	Annotated	Anodyne	
CC#CC#COC1=C[C@@]2(CC[C@@H](OC(=O)CC(C)C)CO2)[C@@H]2O[C@H]12	ZINC000238744560	EE	Annotated	Mild	
C=CC[C@]12CC(=O)[C@@H](O)[C@H]([C@@H](c3ccc(OC)c(OC)c3)[C@@H]1C)[C@H]2O	ZINC000238744610	EE	Annotated	Mild	
COc1cc([C@@H]2[C@@H](O)CC=C3CCN(C)[C@H]32)c(C=O)c(OC)c1OC	ZINC000238744631	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@H]3O	ZINC000238744701	EE	Annotated	Mild	
C/C=C1/CN2CC[C@]34C(=O)c5ccccc5N3[C@H](C(=O)OC)[C@H]1C[C@H]24	ZINC000238744765	EE	Annotated	Anodyne	
C/C=C1\CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1c(OC)cccc15	ZINC000238744874	EE	Annotated	Anodyne	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@H]1C(=C)[C@H](C)CC[C@]21C	ZINC000238745006	EE	Annotated	Mild	
CC1(C)[C@H]2CCC3=C[C@@](C)(C(=O)CO)CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O	ZINC000238745010	EE	Annotated	Anodyne	
CC[C@@]1(O)CN(C)CC/C1=C/C=C1\C(=O)Nc2c(OC)cccc21	ZINC000238745147	EE	Annotated	Anodyne	
C/C=C1\CN2CC[C@@]34c5ccccc5N(C(C)=O)[C@@H]3[C@H](CO)[C@@H]1C[C@@H]24	ZINC000238745405	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000238745579	EE	Annotated	Anodyne	
CO[C@H]1C[C@H]2O[C@]23CCN2CCCc4cc5c(cc4[C@@]23C1)OCO5	ZINC000238745583	EE	Annotated	Anodyne	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2O[C@@H](O)[C@H]4C(C)(C)CC=C[C@]432)[C@@H]1O	ZINC000238746127	EE	Annotated	Mild	
C[C@@H]1CN2C[C@H]3CC[C@]4(O)CCC5=C4[C@]4(CC5=O)[C@@]3(C)CC[C@H]1[C@]24O	ZINC000238746152	EE	Annotated	Mild	
C=C1C(=O)O[C@H]2C[C@]3(C=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12	ZINC000238746269	EE	Annotated	Mild	
CC(C)[C@H]1CC[C@]23C[C@@H]4[C@H](C)[C@H](O)[C@H]5O[C@@]45[C@@]2(C)C(=O)[C@H](O)[C@]13C	ZINC000238746318	EE	Annotated	Anodyne	
C[C@@]1(CO)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]12)C[C@]4(O)CO	ZINC000238746386	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]1(CCC[C@@]2(C)CO[C@@H](O)[C@H]21)COC3=O	ZINC000238746534	EE	Annotated	Anodyne	
CC[C@H](C)[C@@H](CO)NC(=O)/C=C\[C@](C)(O)[C@@H]1O[C@H](CC)C[C@@H]1C	ZINC000238746547	EE	Annotated	Anodyne	
C/C=C1\CO[C@@H](O)[C@H]2[C@@H]3Cc4c([nH]c5ccc(O)cc45)[C@H](C[C@@H]12)N3	ZINC000238746847	EE	Annotated	Anodyne	
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4c(C)ccc(C)c4[C@H](O)[C@H]23)OC1=O	ZINC000238746912	EE	Annotated	Anodyne	
CC1(C)CCC[C@@]2(C)[C@@H]3C=C4OC(=O)C(CO)=C4[C@@H](O)[C@@]3(O)CC[C@H]12	ZINC000238747064	EE	Annotated	Anodyne	
CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4cc(O)ccc43)[C@H]3C[C@@H]1[C@@H]2CO3	ZINC000238747066	EE	Annotated	Anodyne	
CC(C)C1=CC(=O)[C@]2(C)CC[C@@]3(C)C(=O)C=C(CO)[C@H](O)C[C@H]3[C@H]12	ZINC000238747123	EE	Annotated	Mild	
C=C(C)C(=O)O[C@H]1CCC(=C)[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]12C	ZINC000238747975	EE	Annotated	Mild	
C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(C(=O)O)CC[C@@H](O)[C@]4(C)C2=C[C@H](O)[C@H]1C3	ZINC000238748240	EE	Annotated	Mild	
C#C/C=C\C[C@@H](O)[C@H]1C[C@@H]2O[C@@H]([C@@H](Br)CC)C[C@@H]2O1	ZINC000238748280	EE	Annotated	Reactive	
COc1cc2oc(C)cc(=O)c2c(O)c1C[C@@H](C)C(=O)C[C@H](C)O	ZINC000238748648	EE	Annotated	Anodyne	
C=C1CC[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C=O	ZINC000238748993	EE	Annotated	Mild	
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@]1(O)[C@H]3O	ZINC000238749127	EE	Annotated	Mild	
CC1=C[C@@]2(O)/C(=C\[C@@](C)(O)CC[C@H]3[C@@H](C[C@@H](C)[C@@H]2O)C3(C)C)C1=O	ZINC000238749194	EE	Annotated	Mild	
C/C(=C\C=O)O[C@@H]1[C@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C	ZINC000238749246	EE	Annotated	Reactive	
C/C=C1\C[C@@H]2C[C@@H]3N1CC[C@@]31C(=O)c3ccccc3N1[C@H]2C(=O)OC	ZINC000238749529	EE	Annotated	Anodyne	
COc1cc(O)c2c(c1O)[C@H](OC)[C@H]1C[C@](C)(OC)OC[C@H]1C2=O	ZINC000238749635	EE	Annotated	Anodyne	
COc1cc(O)c2c(c1O)[C@@H](OC)[C@H]1C[C@](C)(OC)OC[C@@H]1C2=O	ZINC000238749647	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@]4(O)CN5C[C@]6(C)CCC[C@]7([C@H]5[C@H]2C[C@H]1C(=O)[C@H]37)[C@@H]64	ZINC000238749799	EE	Annotated	Mild	
C=C(C=O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O	ZINC000238750027	EE	Annotated	Reactive	
C[C@@]1(CO)[C@H]2C[C@H](O)[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@]1(C)O[C@@H]14	ZINC000238750179	EE	Annotated	Anodyne	
COc1cccc2c1C(=O)c1cc3c(c(OC)c1C2=O)OCCO3	ZINC000238750257	EE	Annotated	Clean	
C=C1C[C@H](OC(=O)C(C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	ZINC000238750760	EE	Annotated	Mild	
CC(=O)OC[C@]1(C)CC[C@@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]21	ZINC000238750894	EE	Annotated	Clean	
CC1(C)[C@H]2CC[C@]3(O)C[C@@](C)([C@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O	ZINC000238751006	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)(C)C)[C@H]1[C@]3(C)CC[C@@H](O3)[C@]1(C)[C@@H]2O	ZINC000238751178	EE	Annotated	Mild	
COC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2C3=C1O)OCO4	ZINC000238751547	EE	Annotated	Anodyne	
CC/C=C\C/C=C\[C@H]1CC(=O)NCCCN(C(C)=O)CCCCN1	ZINC000238751713	EE	Annotated	Anodyne	
C[C@]1(CO)CCC[C@@]2(C)C3=CC(=O)[C@@H]4C[C@]3(C[C@@H]4CO)[C@@H](O)C[C@H]12	ZINC000238751788	EE	Annotated	Mild	
COc1c2c(cc3c(=O)c4cccc(O)c4oc13)O[C@H]1OC=C[C@@]21O	ZINC000238751837	EE	Annotated	Bother	
O[C@@H]1C2=NCCc3cc4c(c(c32)Oc2c1ccc1c2OCO1)OCO4	ZINC000238751990	EE	Annotated	Anodyne	
CC1(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@@](O)(CO)C3	ZINC000238752030	EE	Annotated	Anodyne	
C=CC[C@@]12CC(=O)[C@@H](O)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O	ZINC000238752469	EE	Annotated	Mild	
COc1cc2c(c(O)c1C)C(=O)c1cc(OC)c(O)c(OC)c1C2=O	ZINC000238752791	EE	Annotated	Clean	
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C)C(=O)C[C@@H](O)[C@]3(C)C[C@@H](OCC(C)C)[C@@H]12	ZINC000238752842	EE	Annotated	Mild	
C[C@H]1C[C@@H]2Oc3cc4oc(=O)ccc4cc3C(C)(C)C(=O)[C@H]2[C@H]1O	ZINC000238752863	EE	Annotated	Anodyne	
C[C@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H]2C(=O)c2cccc(O)c2[C@H]3O)C1	ZINC000238752883	EE	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C=CC(=O)C[C@H]34)[C@@H]2C1	ZINC000238753718	EE	Annotated	Mild	
C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000238753741	EE	Annotated	Mild	
C=C1[C@@H]2C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C(=O)[C@@H]2O)[C@H]1O	ZINC000238753798	EE	Annotated	Mild	
COc1cc2c3c4c1O[C@@]1(OC)C[C@]4(CC[C@@H]1O)C[C@@H]3N(C)CC2	ZINC000238754539	EE	Annotated	Anodyne	
C=C1CC(=O)[C@@H](O)CC(=O)C[C@H](C(=C)C)CCC2=C[C@@H](C1)OC2=O	ZINC000238754540	EE	Annotated	Mild	
C=C1C[C@]23C[C@@]1(O)CC=C2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000238754755	EE	Annotated	Mild	
C[C@@]1([C@H](O)CO)C=C2C[C@H](O)[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1	ZINC000238754826	EE	Annotated	Anodyne	
C[C@@H]1C[C@H]2OC(=O)C3=C2[C@@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccco1)OC2=O	ZINC000238754919	EE	Annotated	Anodyne	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CO)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1[C@@H](O)C3=O	ZINC000238754925	EE	Annotated	Mild	
O=C1C[C@H]2OC=C[C@@H]3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000238755115	EE	Annotated	Anodyne	
C[C@H]1C=C(O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)[C@@H](O)CCC4(C)C)OC1=O	ZINC000238755211	EE	Annotated	Anodyne	
C=C1CC[C@H]2[C@@H]([C@@H]3[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)O)C2(C)C	ZINC000238755324	EE	Annotated	Mild	
COC1=C[C@]23CCN(C)[C@H](Cc4cc(O)c(OC)cc42)[C@H]3CC1=O	ZINC000238755331	EE	Annotated	Mild	
CC1(C)CCC[C@@]2(C)[C@@H]3C(=O)C=C4COC[C@@H](O)[C@]4(O)[C@H]3CC[C@H]12	ZINC000238755508	EE	Annotated	Mild	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@H]2C(C=O)=CC[C@H]3[C@@H]([C@@H]12)C3(C)C	ZINC000238755683	EE	Annotated	Reactive	
C=CC[C@]12C[C@@H](OC)[C@@H](O)[C@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O	ZINC000238755688	EE	Annotated	Mild	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3C(=O)C2	ZINC000238756457	EE	Annotated	Anodyne	
C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	ZINC000238757193	EE	Annotated	Mild	
O=C1C=C[C@H](O)[C@H]2[C@H]1[C@H](O)CCC21Oc2cccc3cccc(c23)O1	ZINC000238757205	EE	Annotated	Mild	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(CO)O[C@@H]13	ZINC000238757377	EE	Annotated	Anodyne	
CN1c2ccccc2[C@]2([C@@]34CCN[C@@H]3N(C)c3ccccc34)CCN[C@H]12	ZINC000238757394	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1C[C@H]3O	ZINC000238757823	EE	Annotated	Mild	
COc1cc(O)c2c(c1)-c1c(O)c3cccc(O)c3c(OC)[n+]1CC2	ZINC000238758204	EE	Annotated	Anodyne	
CCC(=O)O[C@H]1C[C@@H]2N[C@H](C1)C[C@H]2OC(=O)/C=C/c1ccccc1	ZINC000238758371	EE	Annotated	Anodyne	
C[C@]1(CO)C(=O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12	ZINC000238758397	EE	Annotated	Clean	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)[C@H](O)C(=O)[C@H]12	ZINC000238758493	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]1(CCC[C@]2(C)[C@H]1CO[C@H]2O)COC3=O	ZINC000238758643	EE	Annotated	Mild	
CO[C@@H]1CC[C@@]23c4cc5c(cc4CO[C@]2(OC)CN(C)[C@H]3C1)OCO5	ZINC000238758787	EE	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CC[C@H]1[C@H](CO)[C@H]3C[C@@H]2N1C/C3=C/CO	ZINC000238758794	EE	Annotated	Anodyne	
C/C=C1\CN2C(=O)[C@@]3(c4ccccc4NOC)C[C@@H]2[C@@H]2CO[C@H]3C[C@H]12	ZINC000238759066	EE	Annotated	Anodyne	
CO[C@H]1OC[C@@]2(C)CC(C)(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](C)[C@H]1[C@@]32O	ZINC000238759273	EE	Annotated	Anodyne	
C[C@@H]1[C@@H](O)C[C@]23COC(=O)C2=CC[C@@H](O)[C@@H]3[C@@]1(C)CCc1ccoc1	ZINC000238759342	EE	Annotated	Anodyne	
C=C1C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(C)=O)C[C@@H]12	ZINC000238759441	EE	Annotated	Mild	
CC(=O)Oc1ccc(/C=C/c2cc(O)cc(=O)o2)cc1OC(C)=O	ZINC000238759491	EE	Annotated	Anodyne	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(=O)C=C(C)C)C[C@@H]12	ZINC000238759747	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H](O)C3	ZINC000238759762	EE	Annotated	Mild	
C=C1C[C@H](O)[C@@H]2O[C@]2(C)CC[C@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@H]12	ZINC000238759807	EE	Annotated	Mild	
C/C=C1/CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O	ZINC000238759909	EE	Annotated	Clean	
C/C=C1/CN2CC[C@]34c5cc(OC)ccc5N[C@H]3[C@H](CO)[C@H]1C[C@H]24	ZINC000238760030	EE	Annotated	Anodyne	
COc1ccc2c(c1)[C@]1(O)CCN3C[C@H]4C[C@@H](C1=N2)[C@@H]3[C@H]([C@H](C)O)C4	ZINC000238760194	EE	Annotated	Anodyne	
CC1(C)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)[C@@H](O)[C@]4(O)CO	ZINC000238760200	EE	Annotated	Anodyne	
C=C1C=CC2=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000238760357	EE	Annotated	Mild	
C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@@H](C/C(C)=C/[C@]2(O)C=C(C)C(=O)[C@@H]12)OC3=O	ZINC000238760418	EE	Annotated	Mild	
COc1cc([C@H]2[C@H]3C(=CC[C@H]2O)CCN3C)c(C=O)c(OC)c1OC	ZINC000238760422	EE	Annotated	Anodyne	
CC1(C)[C@H](O)[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	ZINC000238760550	EE	Annotated	Anodyne	
O=C1NC([C@@H]2CNc3ccc(O)cc32)=C/C1=C1\C(=O)Nc2ccccc21	ZINC000238760551	EE	Annotated	Clean	
COc1cccc2c1[C@@H]1O[C@H]2[C@@]23O[C@@]12C=CC1=C3C(=O)C[C@@](C)(O)C1	ZINC000238760813	EE	Annotated	Mild	
C[C@]1([C@@H](O)CO)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@H](O)[C@@]3(C)CO)C1	ZINC000238760954	EE	Annotated	Anodyne	
COc1c(/C=C\C(=O)O)c2c(c3occc13)OC[C@@H](C(C)(C)O)O2	ZINC000238761188	EE	Annotated	Anodyne	
CC1=CC(=O)C[C@H]2[C@@]1(C)C[C@H](O)[C@H]1C[C@@](C)([C@H](O)CO)CC[C@@]12C	ZINC000238761387	EE	Annotated	Mild	
C[C@@]12CC(=O)C[C@@](C)(CO)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	ZINC000238761498	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](OC(=O)/C=C(\C)CO)C(=C)[C@H]21	ZINC000238761571	EE	Annotated	Mild	
COC(=O)c1cc(OC)c2c3c1OC(C)=CC(O)=C3[C@H](OC)OC2=O	ZINC000238761656	EE	Annotated	Anodyne	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C(=O)CC1=CC(=O)OC1	ZINC000238761695	EE	Annotated	Mild	
CC[C@@]12CC[C@@]3(CO)[C@@H]4CC[C@@]56CC[C@@H]7[C@@H](C[C@@]31[C@@]75CN2C4)C(=O)O6	ZINC000238761713	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O	ZINC000238761768	EE	Annotated	Mild	
C/C=C1/CN2[C@H]3C[C@@]45c6cccc(OC)c6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O	ZINC000238761805	EE	Annotated	Anodyne	
COc1ccc(C[C@]2(OC)COc3cc(O)cc(O)c3C2=O)cc1	ZINC000238761823	EE	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H]3CC[C@@]4(C)O[C@@]15C(=C)C(=O)O[C@@]25[C@@H]34	ZINC000238762140	EE	Annotated	Mild	
C=C1C(=O)[C@@]23[C@@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000238762495	EE	Annotated	Mild	
C[C@H]1CC(=O)[C@@H]2[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@@H]3CC[C@@]2(O)C1	ZINC000238762604	EE	Annotated	Clean	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2O[C@@H](O)[C@H]4C(C)(C)CCC[C@]432)[C@@H]1O	ZINC000238762644	EE	Annotated	Mild	
CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)CC3=CC[C@H]12	ZINC000238762832	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)[C@@H]2[C@@H](OC(=O)[C@]2(C)CC[C@H]1O)[C@@H]3O	ZINC000238762942	EE	Annotated	Mild	
COc1c2c(c3c(c1C(OC)OC)C[C@H](O)OC3=O)CC(C)(C)C2	ZINC000238763169	EE	Annotated	Anodyne	
C[C@]1([C@H](O)CO)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(CO)C(=O)CC[C@@]23C)C1	ZINC000238763379	EE	Annotated	Anodyne	
C=C[C@]12CCN3Cc4c([nH]c5ccccc45)[C@](C(=O)OC)(CO1)[C@H]2C3	ZINC000238763409	EE	Annotated	Mild	
COc1cc2c(cc1O)[C@@H]1Cc3ccc4c(c3C[C@H]1NC2)OCO4	ZINC000238763562	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1C[C@H]3O	ZINC000238763576	EE	Annotated	Mild	
COC(=O)c1cc2c(cn1)[C@]13C[C@@H](OC)CC=C1CCN3CCC2	ZINC000238764003	EE	Annotated	Anodyne	
C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000238764019	EE	Annotated	Anodyne	
C/C=C/C(=O)O[C@@H]1C[C@H]2O[C@H]3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000238764447	EE	Annotated	Anodyne	
CC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@H](C)[C@@]12COC(C)(C)O2	ZINC000238764501	EE	Annotated	Anodyne	
C/C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@H]3C(=O)OC	ZINC000238764862	EE	Annotated	Anodyne	
COC1=C(Br)C[C@@](O)(CC#N)C(O)=C1Br	ZINC000238764920	EE	Annotated	Mild	
CC(C)C1=C2[C@@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	ZINC000238765034	EE	Annotated	Mild	
C=C1[C@@H]2OC(=O)[C@H]3[C@H]4[C@@](C)(CC[C@H](O)[C@@]4(C)C(=O)O)[C@@H]4CC[C@@H]1C[C@]234	ZINC000238765089	EE	Annotated	Mild	
C[C@]1([C@H](O)CO)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(CO)C[C@@H](O)C[C@@]23C)C1	ZINC000238765501	EE	Annotated	Anodyne	
C#C/C=C/C[C@@H](O)[C@H]1C[C@H]2O[C@@H](CC)[C@H](Br)C[C@H]2O1	ZINC000238765594	EE	Annotated	Reactive	
CC1=C2[C@@H](C[C@H]1O)[C@]1(C)C[C@@H](OC(=O)C(C)C)[C@H]3[C@@H](C1)C(=O)O[C@@H]23	ZINC000238765636	EE	Annotated	Anodyne	
CC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@@H]1C(=O)[C@@]2(C)O	ZINC000238765777	EE	Annotated	Mild	
C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1c(OC)cccc15	ZINC000238765812	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CCCC(C)(C)[C@H]1C=O)COC3=O	ZINC000238765906	EE	Annotated	Mild	
C/C=C(\C)C(=O)O[C@H]1CCN2C[C@H]3C[C@H](C(=O)N4CCCC[C@@H]34)[C@H]2C1	ZINC000238766033	EE	Annotated	Anodyne	
C[C@@H]1Oc2cccc(O)c2[C@H](O)[C@@H](C)Oc2cccc(O)c2[C@@H]1O	ZINC000238766108	EE	Annotated	Anodyne	
C=C1[C@H](O)CC[C@H](C)[C@@H](O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O	ZINC000238766186	EE	Annotated	Mild	
CCC(=O)O[C@H]1C=CC2=C(C[C@H]3C(=O)[C@H](C)C[C@@]24NCCC[C@@H]34)N1	ZINC000238766465	EE	Annotated	Anodyne	
CC[C@@]1(O)CN2CC[C@@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14	ZINC000238766845	EE	Annotated	Anodyne	
C=C[C@]1(C)C=C2CC[C@H]3C(CO)(CO)[C@@H](O)[C@H](O)C[C@]3(C)[C@H]2CC1	ZINC000238766897	EE	Annotated	Mild	
C/C=C1\CN2CC[C@@H]1[C@](CO)(C(=O)OC)c1[nH]c3ccccc3c1C2	ZINC000238766915	EE	Annotated	Anodyne	
C=C1C[C@@H](O)[C@H]2O[C@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12	ZINC000238767285	EE	Annotated	Mild	
C[C@]12CC[C@H]3[C@@H]4CCC[C@]5(COC(=O)[C@H]5O)[C@H]4CC[C@@]3(C1)OC2=O	ZINC000238767336	EE	Annotated	Anodyne	
C[C@]12[C@@H](CC[C@@]34C[C@]3(C)CC[C@H](O)[C@H]14)C[C@@](C)([C@H](O)CO)C[C@H]2O	ZINC000238767398	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(C)=O)=C1C[C@H](OC(C)=O)C(=C)[C@@H]12	ZINC000238767482	EE	Annotated	Mild	
CC(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C)=C\CO	ZINC000238767661	EE	Annotated	Anodyne	
C/C=C/C#CC#C/C=C/C(=O)OCCCC#CC#C/C=C/C(=O)OC	ZINC000238767685	EE	Annotated	Mild	
C=C(C)[C@@H]1CC[C@@]23CO[C@@]4(OO2)C2=C(C(=O)C(C)=C[C@@H]1[C@@H]23)[C@H](O)[C@H]4C	ZINC000238767755	EE	Annotated	Reactive	
COc1cc2ccnc3c2c2c1O[C@@]1(OC)C[C@@]2(CC[C@H]1O)CC3=O	ZINC000238767863	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)OC)[C@H]2O	ZINC000238767953	EE	Annotated	Mild	
C=C(C)[C@H]1CC[C@@]23CO[C@@]4(OO2)C2=C(C(=O)C(C)=C[C@H]1[C@H]23)[C@@H](O)[C@@H]4C	ZINC000238768007	EE	Annotated	Reactive	
COc1cc(O)cc([C@H]2Oc3c(OC)cc(C=O)cc3[C@@H]2CO)c1	ZINC000238768088	EE	Annotated	Anodyne	
COC(=O)/C(C)=C1\C(=O)O[C@@]2(C)[C@H]3C[C@H]3C(C)(C)[C@H]2[C@H]1OC(C)=O	ZINC000238768105	EE	Annotated	Anodyne	
C[C@@]12C[C@@H](O)C[C@@](C)(CO)[C@@H]1CCC1=C[C@](C)([C@H](O)CO)CC[C@@H]12	ZINC000238768148	EE	Annotated	Anodyne	
C[C@@]12[C@@H]3C[C@@]4(O[C@H](c5ccoc5)C[C@H]4[C@@H]1C[C@@H]1C[C@H]2C(=O)O1)C(=O)O3	ZINC000238768279	EE	Annotated	Anodyne	
C=C1[C@@H]2CC[C@@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)OC)[C@]3(C2)[C@@H]1O	ZINC000238768505	EE	Annotated	Mild	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	ZINC000238768718	EE	Annotated	Anodyne	
C=C1CC[C@]2(O)OC(=O)C(C)=C2[C@H]2[C@@H]1C1=C(C[C@@H](C)C1=O)[C@H]1O[C@]12C	ZINC000238768719	EE	Annotated	Mild	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(=C\C)CO	ZINC000238768742	EE	Annotated	Mild	
O=C(O)/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2	ZINC000238768812	EE	Annotated	Clean	
C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccc(O)cc34)C(=O)C[C@@H]1[C@H]2CO	ZINC000238768832	EE	Annotated	Anodyne	
CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC[C@@H](C[C@@H]21)[C@](O)(CO)C3	ZINC000238768904	EE	Annotated	Anodyne	
C#C/C=C\C[C@H]1O[C@H]2C[C@@H]1O[C@H](CC)[C@@H](Br)C[C@H]2O	ZINC000238769227	EE	Annotated	Reactive	
C/C=C1\CN[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3	ZINC000238769485	EE	Annotated	Anodyne	
CC1(C)[C@H]2CC[C@@]34C[C@@](C)([C@@H](CO)O3)[C@H](O)C[C@H]4[C@]2(C)CC[C@H]1O	ZINC000238769529	EE	Annotated	Anodyne	
O[C@H]1[CH][CH][C@@H]2[CH][C@H]1[C@@H]1[CH][C@@H]([CH][C@@H]3OCO[C@@H]31)CCCC[C@@H](O)CC2	ZINC000238769539	EE	Annotated	Anodyne	
O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1[C@@H](O)c1ccc(O)cc1	ZINC000238769595	EE	Annotated	Anodyne	
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccco1)OC2=O	ZINC000238769775	EE	Annotated	Anodyne	
CSCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	ZINC000238770080	EE	Annotated	Mild	
C=C1C[C@@H](O)[C@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@H]12	ZINC000238770119	EE	Annotated	Mild	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	ZINC000238770505	EE	Annotated	Mild	
CC(=O)c1cc2oc([C@@](O)(CO)COC(=O)C=C(C)C)cc2cc1O	ZINC000238770673	EE	Annotated	Anodyne	
COc1cc2c(cc1O)CN[C@@H]1Cc3c(ccc(OC)c3O)C[C@H]21	ZINC000238771155	EE	Annotated	Anodyne	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)C(C)C)=C1C[C@H](O)C(=C)[C@@H]12	ZINC000238771273	EE	Annotated	Mild	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)CC[C@@]14O[C@H]4CN3CCC2	ZINC000238771364	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000238771606	EE	Annotated	Mild	
C/C=C1\CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@H]5C(=O)OC	ZINC000238771638	EE	Annotated	Anodyne	
C[C@@]12CCC(=O)[C@@](C)(CO)[C@H]1CC[C@]13CC[C@H](C[C@@H]21)[C@](O)(CO)C3	ZINC000238771647	EE	Annotated	Anodyne	
C[C@@H](O)C[C@H]1O[C@@H]1/C=C/C=C/c1cc2cc(O)cc(O)c2c(=O)o1	ZINC000238771810	EE	Annotated	Anodyne	
C=C(C)C(=O)O[C@H]1C[C@@H]2C(=C)C[C@H](O)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@H]2C1=C	ZINC000238771819	EE	Annotated	Mild	
CC(C)C1=C[C@@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@H]1C(=O)[C@@]2(C)O	ZINC000238772002	EE	Annotated	Mild	
COc1cccc2c1[C@@H](O)c1ccc3c(c1C2=O)[C@H](O)C[C@](C)(O)C3	ZINC000238772054	EE	Annotated	Anodyne	
C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C/[C@@H](O)[C@H]1O)[C@H]3O)C2(C)C	ZINC000238772087	EE	Annotated	Mild	
C=C1C[C@]23C[C@H]1CC[C@@H]2C1=CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	ZINC000238772127	EE	Annotated	Mild	
C=C[C@]1(C)[C@@H](C(=C)C=O)[C@@H](OCC(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O	ZINC000238772636	EE	Annotated	Reactive	
C[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000238772727	EE	Annotated	Anodyne	
CC1(C)[C@H]2C(=COc3ccccc32)[C@@H]2C(=O)C[C@@]3(O)C[C@H]1[C@H]2[C@H]3O	ZINC000238772749	EE	Annotated	Anodyne	
C=C(CO)[C@@H]1C=C2[C@H](O)C[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1	ZINC000238772753	EE	Annotated	Mild	
CC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H]2CC[C@@H]3C(C)(C)[C@@H]4C[C@]23C1=CC4=O	ZINC000238773061	EE	Annotated	Mild	
C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)C2=C(O)C3=O	ZINC000238773694	EE	Annotated	Mild	
CC[C@@]12CCCN3CC[C@]4(c5ccccc5N(C=O)[C@@H]4[C@@H](O)C1)[C@H]32	ZINC000238773739	EE	Annotated	Anodyne	
C/C=C1/CO[C@@H](O)[C@H]2[C@@H]3Cc4c([nH]c5ccc(O)cc45)[C@H](C[C@@H]12)N3	ZINC000238773980	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000238774548	EE	Annotated	Mild	
C[C@H]1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000238774717	EE	Annotated	Anodyne	
CC1=C2C(=C[C@@]3(O)C(=O)CC[C@@H](C)[C@]3(C)[C@H]2OC(=O)C(C)C)OC1=O	ZINC000238774770	EE	Annotated	Anodyne	
O=C1O/C(=C\c2ccc(O)cc2)C(=O)C(c2ccc(O)c(O)c2)=C1O	ZINC000238774862	EE	Annotated	Mild	
COc1cc(CCCO)cc2c1O[C@H](c1ccc(O)c(O)c1)[C@H]2CO	ZINC000238774908	EE	Annotated	Clean	
C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C(=O)N(C)[C@@H]5[C@H]2C[C@H]1C(=O)[C@H]36	ZINC000238775287	EE	Annotated	Mild	
C[C@]1(O)CO[C@H]2C=C(COC(=O)/C=C/c3ccc(O)cc3)CC[C@H]21	ZINC000238775384	EE	Annotated	Anodyne	
C[C@@]12CCCC(CO)(CO)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	ZINC000238775669	EE	Annotated	Anodyne	
CCO[C@@]12C[C@@]3(C)[C@H](CC1=C(C)C(=O)O2)C(C)=CC(=O)[C@@H]3OC(C)=O	ZINC000238775688	EE	Annotated	Mild	
C/C1=C\[C@@H](O)C/C(CO)=C/C[C@@H]2CCC3=C(C(=O)[C@@H]1[C@H]3O)C2(C)C	ZINC000238775738	EE	Annotated	Mild	
CC[C@H]1CN[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3	ZINC000238775864	EE	Annotated	Anodyne	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)[C@@](C)(O)[C@@H](O)[C@@H]12	ZINC000238776202	EE	Annotated	Mild	
CCOCc1c(O)cc2c(c1OC)C(=O)c1ccc(O)c(O)c1C2=O	ZINC000238776249	EE	Annotated	Clean	
CC[C@H]1N[C@@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3C[C@@H]1[C@H]2CO3	ZINC000238776351	EE	Annotated	Anodyne	
CC(=O)OCC[C@@H](/C=C/C=C\C#CC#C/C=C/CO)OC(=O)C(C)C	ZINC000238776705	EE	Annotated	Mild	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)OC	ZINC000238776722	EE	Annotated	Mild	
C=C1C[C@H](OC(=O)C(C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	ZINC000238776952	EE	Annotated	Mild	
O[C@@H]1C[n+]2cc3c4c(ccc3cc2-c2cc3c(cc21)OCO3)OCO4	ZINC000238777057	EE	Annotated	Anodyne	
COc1cc(OC)c([C@H]2COc3cc(O)cc(O)c3C2=O)cc1C=O	ZINC000238777080	EE	Annotated	Anodyne	
CC(C)C1=C2[C@@H](O)[C@H](O)[C@H](C)[C@@H]3CC[C@@](O)(CO)C3=C[C@@]2(C)CC1	ZINC000238777612	EE	Annotated	Anodyne	
C=CC[C@]12CC(=O)[C@@H](O)[C@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@H]2O	ZINC000238777744	EE	Annotated	Mild	
CCO[C@@H]1O[C@H]2CN[C@H]3C[C@H](OC)C=C[C@]32c2cc3c(cc21)OCO3	ZINC000238778004	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000238778169	EE	Annotated	Anodyne	
COc1ccc(N2CN(C=O)c3ccc(OC)cc3C2=O)c(OC)c1	ZINC000238778289	EE	Annotated	Anodyne	
COC1=C(OC)C(=O)C2=C(CCc3ccc(OC)c(OC)c32)C1=O	ZINC000238778535	EE	Annotated	Mild	
C[C@@H]1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](O)[C@@]4(C)C2=CC[C@]1(O)C3	ZINC000238778683	EE	Annotated	Anodyne	
C[C@@]1([C@H](O)CO)C=C2C[C@@H](O)[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1	ZINC000238778916	EE	Annotated	Anodyne	
C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@H]3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000238779327	EE	Annotated	Anodyne	
COc1cc2ccnc3c2c2c1O[C@]1(OC)C[C@]2(CC[C@H]1O)CC3=O	ZINC000238779418	EE	Annotated	Anodyne	
CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3C(=CC[C@@H]12)[C@H]1OC[C@@H](O)[C@@]1(C)C[C@H]3O	ZINC000238779466	EE	Annotated	Anodyne	
C/C=C1/CN2CC[C@@]34c5ccccc5N(C(C)=O)[C@@H]3[C@H](CO)[C@@H]1C[C@@H]24	ZINC000238779523	EE	Annotated	Anodyne	
CC(C)C1=C[C@@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@H]1C(=O)[C@]2(C)O	ZINC000238779531	EE	Annotated	Mild	
C[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000238779719	EE	Annotated	Anodyne	
CN(C)CCN1C(=O)[C@H](c2ccccc2)Oc2ccc(CO)cc21	ZINC000238779831	EE	Annotated	Anodyne	
CC(=O)Oc1ccc(/C=C\c2cc(O)cc(=O)o2)cc1OC(C)=O	ZINC000238779833	EE	Annotated	Anodyne	
CC(C)C1=CC(=O)[C@]2(C)CC[C@@]3(C)C(=O)C=C(CO)[C@H](O)C[C@@H]3[C@H]12	ZINC000238780000	EE	Annotated	Mild	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(=C\C)CO	ZINC000238780029	EE	Annotated	Mild	
C/C=C1\CN2[C@@H]3C[C@H]1[C@@H]1[C@H]2C[C@@]2(c4cc(OC)ccc4N(C)[C@H]32)[C@@H]1O	ZINC000238780033	EE	Annotated	Clean	
CC[C@@]1(O)CN2CC[C@]34C(=C(OC(C)=O)[C@H]1C[C@H]23)Nc1ccccc14	ZINC000238780262	EE	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C2=C(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]2[C@]2(C)O[C@H]12	ZINC000238780305	EE	Annotated	Mild	
CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)C=CC[C@]4(C)C(=O)O[C@@H]([C@H]34)[C@H]3O[C@]213	ZINC000238780322	EE	Annotated	Anodyne	
CC(=C/CO)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]21C	ZINC000238780323	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@@H]3O	ZINC000238780348	EE	Annotated	Mild	
COc1cc([C@@H]2Cc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O	ZINC000238780512	EE	Annotated	Anodyne	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C[C@H]3C(=O)O[C@@H](C4=C(C)[C@H](O)C[C@H]42)[C@@H]13	ZINC000238780789	EE	Annotated	Mild	
C[C@@]1([C@H](O)CO)C=C2CC[C@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@@H]2CC1	ZINC000238780920	EE	Annotated	Anodyne	
CC(C)C(=O)OC[C@@]1(c2ccc(CO)cc2OC(=O)C(C)C)CO1	ZINC000238781479	EE	Annotated	Anodyne	
CO[C@@H](c1ccc(O)c(O)c1)[C@H]1OC[C@H](O)[C@@H]1c1ccc(O)cc1	ZINC000238781540	EE	Annotated	Clean	
C[C@@]1(CO)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@@](O)(CO)C4	ZINC000238781623	EE	Annotated	Anodyne	
C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)[C@H](O)C1	ZINC000238781640	EE	Annotated	Mild	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)C(C)C	ZINC000238781813	EE	Annotated	Mild	
COc1ccc2c(c1O)-c1c(O)c(OC)cc(CCN(C)C)c1C2=O	ZINC000238782151	EE	Annotated	Anodyne	
COc1cc([C@@H]2Oc3c(OC)cc(CCO)cc3[C@@H]2CO)ccc1O	ZINC000238782221	EE	Annotated	Anodyne	
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO	ZINC000238782360	EE	Annotated	Anodyne	
COc1cc2c3c4c1O[C@@H]1[C@@H](OC)[C@H](O)CC[C@@]41CC[C@@H]3N(C)CC2	ZINC000238782429	EE	Annotated	Anodyne	
C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@@H](O)[C@@H]3[C@H]1O)C2(C)C	ZINC000238782616	EE	Annotated	Mild	
CCO[C@H]1O[C@H]2CN[C@H]3C[C@H](OC)C=C[C@]32c2cc3c(cc21)OCO3	ZINC000238782657	EE	Annotated	Anodyne	
C=C1[C@H]2CC[C@@H]3C[C@@]2(C[C@H](O)[C@]2(O)[C@@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	ZINC000238782694	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2C[C@]3(C=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12	ZINC000238782739	EE	Annotated	Mild	
C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC(=O)[C@]4(C)C2=C[C@H](O)[C@H]1C3	ZINC000238782903	EE	Annotated	Mild	
COc1c(O)cc2c(c1O)C(=O)[C@H](OC(C)=O)[C@H](c1ccccc1)O2	ZINC000238782969	EE	Annotated	Anodyne	
COc1ccc(C(=O)O[C@@H]2c3cocc3[C@@H](CC=O)[C@@H]2O)cc1OC	ZINC000238783085	EE	Annotated	Mild	
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@](O)(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000238783245	EE	Annotated	Anodyne	
CC(=C/CO)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C	ZINC000238783248	EE	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@]23C=CCN4C[C@H]([C@H]2C)[C@@]2(c5ccccc5N[C@@H]12)[C@@H]43	ZINC000238783432	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(C(=O)O)CC[C@@H](O)[C@]4(C)C2=CC[C@@]1(O)C3	ZINC000238783598	EE	Annotated	Mild	
COc1c(O)cc2c(c1OC)[C@@]13C=CC(=O)C=C1[C@@H](CC2)N(C)CC3	ZINC000238783705	EE	Annotated	Mild	
CNC(=O)c1c(=O)n2c(c3[nH]c4ccccc4c13)C(=O)c1ccccc1-2	ZINC000238784109	EE	Annotated	Anodyne	
COc1cc2c(cc1O)CC[N+]1(C)c3cc4c(cc3[C@H](O)[C@@H]21)OCO4	ZINC000238784115	EE	Annotated	Clean	
C=C(C)[C@@H]1CC[C@]23CO[C@]4(OO2)C2=C(C(=O)C(C)=C[C@@H]1[C@@H]23)[C@H](O)[C@H]4C	ZINC000238784141	EE	Annotated	Reactive	
CC(=O)OCC[C@@H](/C=C/C=C/C#CC#C/C=C/CO)OC(=O)C(C)C	ZINC000238784970	EE	Annotated	Mild	
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4CC(=O)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000238785099	EE	Annotated	Mild	
CC[C@@H](C)C[C@@H](C)/C=C/[C@@H]1C=C[C@@H](O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O	ZINC000238785337	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@@H]1[C@@H](C=C[C@H]3CC[N+](C)([O-])[C@@H]13)OC2=O	ZINC000238785394	EE	Annotated	Bother	
CSCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	ZINC000238785531	EE	Annotated	Mild	
COc1cc(OC)c2c(c1O)C(=O)c1sc([C@@H](C)O)cc1C2=O	ZINC000238785703	EE	Annotated	Clean	
C=C1[C@H]2C[C@@H]3[C@](C(=O)C[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)([C@H](O)C2)[C@@H]1O	ZINC000238785729	EE	Annotated	Mild	
C=C(C)[C@@H]1CC[C@]2(CO)OC(=O)C3=C(CC(C)=O)C(=O)C(C)=C[C@@H]1[C@@H]32	ZINC000238786072	EE	Annotated	Mild	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C	ZINC000238786075	EE	Annotated	Anodyne	
CC(C)[C@H]1[C@@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)C=C[C@@]3(C)CC[C@@]21C	ZINC000238786216	EE	Annotated	Mild	
C[C@@H](CO)[C@H]1[C@@H](O)[C@@H](O)C2=CC3=C(CO)CCC[C@@]3(C)CC[C@@]21C	ZINC000238786236	EE	Annotated	Anodyne	
N=C1CC[C@@H](c2nc3ccccc3c(=O)n2-c2ccccc2C(=O)O)N1	ZINC000238786287	EE	Annotated	Anodyne	
COc1cc(C)c(C(=O)Oc2c(C)cc(O)c(C=O)c2O)c(O)c1	ZINC000238786745	EE	Annotated	Anodyne	
O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2c(c1)C(=O)OCC2	ZINC000238786944	EE	Annotated	Clean	
C[C@]12CC[C@H]3C(=C[C@H]4OC(=O)[C@@]5(C)[C@H](O)CC[C@@]3(C)[C@@H]45)[C@H]1OC(=O)C2	ZINC000238787196	EE	Annotated	Anodyne	
C#C/C=C\C[C@H]1O[C@@H]2C[C@H]1O[C@H](CC)[C@@H](Br)C[C@H]2O	ZINC000238787565	EE	Annotated	Reactive	
O=C(O)/C=C\c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2	ZINC000238787702	EE	Annotated	Clean	
CC[C@H](C)[C@@H](CO)NC(=O)/C=C\[C@@]1(C)O[C@@H]1[C@@H](C)C[C@H](O)CC	ZINC000238787718	EE	Annotated	Anodyne	
C[C@H]1C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C	ZINC000238787786	EE	Annotated	Anodyne	
C/C(=C\C=C/[C@H](C)/C=C\CC(C)C)[C@H]1[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O	ZINC000238787831	EE	Annotated	Anodyne	
C/C(=C\C=C/[C@H](C)/C=C/CC(C)C)[C@H]1[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O	ZINC000238787832	EE	Annotated	Anodyne	
COC(=O)c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(OC)c1)O2	ZINC000238788136	EE	Annotated	Anodyne	
COC1=C[C@@]23CCc4ccc(O)c(OC)c4[C@@]2(CCN3C)CC1=O	ZINC000238788317	EE	Annotated	Mild	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)C2=C(O)C3=O	ZINC000238788347	EE	Annotated	Mild	
CCC[C@@]1(O)CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1	ZINC000238788533	EE	Annotated	Anodyne	
C=C(C)[C@H](O)COc1cc(O)cc2c1-c1c(O)ccc(O)c1C2=O	ZINC000238788801	EE	Annotated	Mild	
COc1cc2c(cc1O)[C@@H](O)[C@@H](c1ccc(OC)c(O)c1O)CO2	ZINC000238788865	EE	Annotated	Clean	
COc1cc(C2=C[C@H](c3ccc(O)c(OC)c3)CNC2=O)ccc1O	ZINC000238788937	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(C(=O)O)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000238789035	EE	Annotated	Mild	
C[C@@H]1O[C@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000244874713	EE	Annotated	Clean	 
C[C@@H]1O[C@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000244874714	EE	Annotated	Clean	 
CCOP(=S)(OCC)SCn1nc(OC)sc1=O	ZINC000002516815	EE	Annotated	Reactive	in-vitro
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NC1CCCC1	ZINC000002601721	EE	Annotated	Anodyne	 
CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21	ZINC000002601889	EE	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1	ZINC000002601994	EE	Annotated	Anodyne	 
CC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1	ZINC000002602317	EE	Annotated	Anodyne	 
Cc1cc(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C)n1C	ZINC000002624088	EE	Annotated	Anodyne	 
COc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1F	ZINC000002625638	EE	Annotated	Anodyne	 
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)c1	ZINC000002631754	EE	Annotated	Mild	 
O[C@@H](CNC[C@@H]1COc2ccccc2O1)COCc1cccs1	ZINC000002638518	EE	Annotated	Anodyne	
O[C@@H](CNC[C@H]1COc2ccccc2O1)COCc1cccs1	ZINC000002638519	EE	Annotated	Anodyne	
O[C@H](CNC[C@@H]1COc2ccccc2O1)COCc1cccs1	ZINC000002638520	EE	Annotated	Anodyne	
O[C@H](CNC[C@H]1COc2ccccc2O1)COCc1cccs1	ZINC000002638521	EE	Annotated	Anodyne	
COC(=O)c1ccc(/C=N/OCC(=O)NCc2ccc(F)cc2)cc1	ZINC000002647015	EE	Annotated	Mild	 
CCCCn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O	ZINC000002653683	EE	Annotated	Anodyne	
Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1	ZINC000002662075	EE	Annotated	Mild	 
COC(=O)c1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1	ZINC000002664265	EE	Annotated	Mild	 
Cc1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)cc1	ZINC000002693360	EE	Annotated	Anodyne	 
CCn1cc(S(=O)(=O)CC(=O)Nc2cc(C)on2)c2ccccc21	ZINC000002722208	EE	Annotated	Anodyne	 
COC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)OC)s2)s1	ZINC000002904294	EE	Annotated	Anodyne	 
C[C@H]1C[C@@H](C)CN(CCCNC(=O)Cn2c(=O)oc3ccccc32)C1	ZINC000002927567	EE	Annotated	Anodyne	 
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)Cn2c(=O)oc3ccccc32)C1	ZINC000002927569	EE	Annotated	Anodyne	 
C[C@H]1C[C@H](C)CN(CCCNC(=O)Cn2c(=O)oc3ccccc32)C1	ZINC000002927570	EE	Annotated	Anodyne	 
Cc1ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1	ZINC000002928384	EE	Annotated	Anodyne	 
Cc1ccc(N([C@H](C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1	ZINC000002928386	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1c(F)cccc1F	ZINC000002940296	EE	Annotated	Anodyne	 
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc(Cl)c1	ZINC000002945151	EE	Annotated	Anodyne	
O=C(CCS(=O)(=O)Cc1ccccc1F)NCc1ccco1	ZINC000002966577	EE	Annotated	Anodyne	 
CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O	ZINC000002969720	EE	Annotated	Anodyne	 
O=c1c2cc3c(cc2[nH]c(=S)n1CCCN1CCCC1)OCO3	ZINC000002974093	EE	Annotated	Anodyne	 
Cc1cccc(N2CCN(C(=O)[C@H]3CCC(=O)N3C(C)C)C[C@H]2C)c1	ZINC000251081914	EE	Annotated	Anodyne	 
C[C@H](NC(=O)OC1CCCCC1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000251749412	EE	Annotated	Anodyne	 
CCc1noc([C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5)C(=O)[C@H]24)O3)n1	ZINC000252448864	EE	Annotated	Anodyne	 
CCc1noc([C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5)C(=O)[C@H]24)O3)n1	ZINC000252448865	EE	Annotated	Anodyne	 
C1CCC(c2nc3c(c(N4CCN5CCC[C@H]5C4)n2)CCNCC3)C1	ZINC000253588600	EE	Annotated	Anodyne	 
O=C(O)CCC(=O)O[C@]12CCCC[C@@H]1[C@H]1CCCC[C@@]1(O)OO2	ZINC000253633740	EE	Annotated	Reactive	 
O=C(O)CCC(=O)O[C@]12CCCC[C@@H]1[C@@H]1CCCC[C@]1(O)OO2	ZINC000253633742	EE	Annotated	Reactive	 
CCc1nc2n(c(=O)c1C(N)=O)[C@H](C)CCC2=NNc1ccccc1	ZINC000253634366	EE	Annotated	Mild	 
CCc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CCC2=NNc1ccccc1	ZINC000253634368	EE	Annotated	Mild	 
Oc1nc(=Cc2c[nH]c3ccccc23)c(O)nc1=Cc1cccs1	ZINC000253637397	EE	Annotated	Anodyne	 
O[C@@H]1[C@@H](NC[C@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1	ZINC000253660869	EE	Annotated	Anodyne	 
N#C[C@@H]1CCC[C@@H]1C(=O)[C@@H]1CN([C@H]2CCOc3ccccc32)C[C@@H]1N	ZINC000253664333	EE	Annotated	Mild	 
COc1ccc(-c2cnnc(NN=Cc3ccc([N+](=O)[O-])o3)n2)cc1	ZINC000253676641	EE	Annotated	Mild	 
O=C(NN=Cc1ccncc1)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1	ZINC000253677854	EE	Annotated	Reactive	 
C=CCNC(=S)NN1C(=O)[C@H]2[C@@H]3C=C(C)[C@H](C[C@H]3C(C)C)[C@H]2C1=O	ZINC000253677981	EE	Annotated	Mild	 
C=CCNC(=S)NN1C(=O)[C@H]2[C@@H]3C=C(C)[C@H](C[C@@H]3C(C)C)[C@H]2C1=O	ZINC000253677986	EE	Annotated	Mild	 
O=C1C[C@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000253683480	EE	Annotated	Anodyne	 
O=C1C[C@H](O)[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]12	ZINC000253683487	EE	Annotated	Anodyne	 
C[C@@H]1CCC(=NN(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21	ZINC000253683900	EE	Annotated	Mild	 
C[C@H]1CCC(=NN(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21	ZINC000253683903	EE	Annotated	Mild	 
C[C@@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@H](O)[C@H](O)[C@H]1O	ZINC000253685772	EE	Annotated	Anodyne	 
C[C@@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@H](O)[C@@H](O)[C@H]1O	ZINC000253685778	EE	Annotated	Anodyne	 
C[C@@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253685782	EE	Annotated	Anodyne	 
O[C@H]1C[C@@H](O)[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12	ZINC000253685806	EE	Annotated	Anodyne	 
O[C@H]1C[C@@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000253685811	EE	Annotated	Anodyne	 
O[C@H]1C[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12	ZINC000253685813	EE	Annotated	Anodyne	 
Cc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CCC2=NNc1ccccc1	ZINC000253689901	EE	Annotated	Mild	 
Cc1nc2n(c(=O)c1C(=O)O)[C@H](C)CCC2=NNc1ccccc1	ZINC000253689906	EE	Annotated	Mild	 
CC1=C(N2[C@@H](C)[C@H]2C)C(=O)C(Br)=C(N2[C@H](C)[C@H]2C)C1=O	ZINC000253712050	EE	Annotated	Mild	 
C/C=C/C[C@H](O)C(=O)[C@H](C)CCC[C@@]1(C)CO[C@H](CC(=O)O)CO1	ZINC000253853363	EE	Annotated	Anodyne	 
C/C=C/C[C@H](O)C(=O)[C@H](C)CCC[C@]1(C)CO[C@@H](CC(=O)O)CO1	ZINC000253853366	EE	Annotated	Anodyne	 
CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@]1(C)O)[C@]42OO3	ZINC000253853780	EE	Annotated	Reactive	 
COc1ccc([C@@H]2c3ccccc3O[C@H]3NC(=S)N=C(N)[C@H]32)cc1	ZINC000253870064	EE	Annotated	Anodyne	 
Nc1ccc(S(=O)(=O)NN=C/C=C\c2ccccc2[N+](=O)[O-])cc1	ZINC000253908044	EE	Annotated	Mild	 
Nc1ccc(S(=O)(=O)NN=C/C=C/c2ccccc2[N+](=O)[O-])cc1	ZINC000253908046	EE	Annotated	Mild	 
Cn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21	ZINC000253916071	EE	Annotated	Clean	 
COC(=O)c1ccc(CN2CCN(CCC(C)C)[C@H](CCO)C2)cc1	ZINC000253916595	EE	Annotated	Anodyne	 
COc1cccc(C=NNc2nn3cnnc3c3ccccc23)c1O	ZINC000253953001	EE	Annotated	Mild	 
C/C=C/[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@H](OCOC)[C@@H]12	ZINC000253966553	EE	Annotated	Anodyne	 
C/C=C/[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@H](OCOC)[C@H]12	ZINC000253966558	EE	Annotated	Anodyne	 
C[C@@H]1C[C@@H]([C@@H](O)c2ccccn2)C(=O)[C@@H]([C@H](O)c2ccccn2)C1	ZINC000253977211	EE	Annotated	Anodyne	 
C[C@H]1C[C@H]([C@H](O)c2ccccn2)C(=O)[C@@H]([C@@H](O)c2ccccn2)C1	ZINC000253977215	EE	Annotated	Anodyne	 
C[C@@H]1C[C@@H]([C@H](O)c2ccccn2)C(=O)[C@@H]([C@H](O)c2ccccn2)C1	ZINC000253977216	EE	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@H](C#CCCc2ccccc2)C=C[C@H]1OC(C)=O	ZINC000253981736	EE	Annotated	Mild	 
CC(=O)N1CCC(C2=NNC(=O)[C@H]2N=Nc2ccc(F)cc2F)CC1	ZINC000253986538	EE	Annotated	Clean	 
CC(=O)N1CCC(C2=NNC(=O)[C@@H]2N=Nc2ccc(F)cc2F)CC1	ZINC000253986543	EE	Annotated	Clean	 
CN1[C@H](C(=O)NCc2ccco2)C[C@@H]2Cn3c(nc4ccccc43)[C@H]21	ZINC000253986700	EE	Annotated	Anodyne	 
CN1[C@H](C(=O)NCc2ccco2)C[C@H]2Cn3c(nc4ccccc43)[C@H]21	ZINC000253986703	EE	Annotated	Anodyne	 
CCC/C=C/[C@@H]1C(=O)[C@@H]2O[C@H]2C2(OCC(CC)(CC)CO2)[C@@H]1CO	ZINC000253993274	EE	Annotated	Anodyne	 
CCC/C=C/[C@@H]1C(=O)[C@@H]2O[C@@H]2C2(OCC(CC)(CC)CO2)[C@H]1CO	ZINC000253993278	EE	Annotated	Anodyne	 
C[C@@H]1O[C@@H](Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000253993310	EE	Annotated	Clean	 
C[C@@H]1O[C@H](Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000253993314	EE	Annotated	Clean	 
NC(=O)CN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	ZINC000254010913	EE	Annotated	Clean	 
CC(C)=CCN1CCN(Cc2cccc3nonc23)C[C@H]1CCO	ZINC000254010959	EE	Annotated	Anodyne	 
Oc1ccc(O)c(C=NNC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]23)c1	ZINC000254047232	EE	Annotated	Mild	 
Oc1ccc(O)c(C=NNC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@@H]23)c1	ZINC000254047236	EE	Annotated	Mild	 
Oc1ccc(O)c(C=NNC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)c1	ZINC000254047240	EE	Annotated	Mild	 
Oc1ccc(O)c(C=NNC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@@H]32)c1	ZINC000254047244	EE	Annotated	Mild	 
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COC=C[C@]2(C)[C@@H]3c2ccccc21	ZINC000254047287	EE	Annotated	Anodyne	 
CN(C(=O)CCN)[C@@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1	ZINC000254051152	EE	Annotated	Anodyne	 
CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)c1	ZINC000254095643	EE	Annotated	Anodyne	 
CCOc1ccc(OCC)c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)c1	ZINC000254095644	EE	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C=CCN4C[C@@H]([C@H]2C)[C@@]2(c5ccccc5N[C@@H]12)[C@H]43	ZINC000254111045	EE	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C=CCN4C[C@@H]([C@@H]2C)[C@@]2(c5ccccc5N[C@@H]12)[C@H]43	ZINC000254111050	EE	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C=CCN4C[C@@H]([C@@H]2C)[C@@]2(c5ccccc5N[C@H]12)[C@H]43	ZINC000254111053	EE	Annotated	Anodyne	 
COC(=O)[C@@H]1C[C@@]23C=CCN4C[C@@H]([C@H]2C)[C@@]2(c5ccccc5N[C@H]12)[C@H]43	ZINC000254111059	EE	Annotated	Anodyne	 
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	ZINC000254133071	EE	Annotated	Mild	 
CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	ZINC000254133074	EE	Annotated	Mild	 
CCn1c(=O)cc(C(=O)OC)sc1=Nc1ccc(F)c(F)c1	ZINC000254349938	EE	Annotated	Anodyne	 
CCOC(=O)c1sc(=NC(=O)COc2ccccc2)n(C)c1C	ZINC000254441826	EE	Annotated	Anodyne	 
COc1cc(C#N)c(N=C(SCC#N)N2CCOCC2)cc1OC	ZINC000254480722	EE	Annotated	Mild	 
O=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12	ZINC000254497866	EE	Annotated	Reactive	 
CCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21	ZINC000254514863	EE	Annotated	Mild	 
CCCCC(=O)N=c1sc2cc(S(C)(=O)=O)ccc2n1C	ZINC000254589287	EE	Annotated	Anodyne	 
C=CCN1C(=O)[C@H](CC(=O)NCC)SC1=Nc1ccccc1OC	ZINC000254606471	EE	Annotated	Mild	 
C=CCN1C(=O)[C@@H](CC(=O)NCC)SC1=Nc1ccccc1OC	ZINC000254606474	EE	Annotated	Mild	 
C[C@@H]1O[C@H](Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000254770095	EE	Annotated	Clean	 
Cc1ccc(NC(=O)CSCC(=O)N=c2sccn2C)cc1	ZINC000254837161	EE	Annotated	Anodyne	 
COCCn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21	ZINC000254854826	EE	Annotated	Anodyne	 
CN(C)c1cc(NN=Cc2cc(Cl)ccc2O)nc(N(C)C)n1	ZINC000254869205	EE	Annotated	Mild	 
Cn1c(=NC(=O)CSCC(=O)N2CCCC2)sc2ccccc21	ZINC000254874807	EE	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)NN=c2sc3ccccc3n2C)cc1	ZINC000254877120	EE	Annotated	Anodyne	aggregator
Cc1nc(NC(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O	ZINC000025981175	EE	Annotated	Anodyne	
Cc1nc(N(C)C(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O	ZINC000025981539	EE	Annotated	Anodyne	
O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCc1ccncc1	ZINC000025981932	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCc1ccncc1	ZINC000025981940	EE	Annotated	Anodyne	
CS(=O)(=O)c1ccc(C(=O)c2ccc3n2CCC[C@@H]3C(=O)O)cc1	ZINC000025988648	EE	Annotated	Anodyne	
CS(=O)(=O)c1ccc(C(=O)c2ccc3n2CCC[C@H]3C(=O)O)cc1	ZINC000025988656	EE	Annotated	Anodyne	
CCOC(=O)c1nc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)cs1	ZINC000025991397	EE	Annotated	Mild	
C[S@@](=O)c1ccc(C(=O)c2ccc3n2CCC[C@@H]3C(=O)O)cc1	ZINC000025991881	EE	Annotated	Anodyne	
C[S@](=O)c1ccc(C(=O)c2ccc3n2CCC[C@@H]3C(=O)O)cc1	ZINC000025991888	EE	Annotated	Anodyne	
C[S@@](=O)c1ccc(C(=O)c2ccc3n2CCC[C@H]3C(=O)O)cc1	ZINC000025991896	EE	Annotated	Anodyne	
C[S@](=O)c1ccc(C(=O)c2ccc3n2CCC[C@H]3C(=O)O)cc1	ZINC000025991904	EE	Annotated	Anodyne	
CO[C@@H]1[CH][CH][C@@H]2C[C@@H]3[C@@H]4[C@H]([C@@H]2[C@@H]1C)[C@@H]1OCO[C@@H]1[CH][C@@H]4CCN3C	ZINC000255210917	EE	Annotated	Anodyne	 
CC[C@@H]1[C@@H](OC)[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)N31	ZINC000255238545	EE	Annotated	Anodyne	 
C[C@]12C(=O)C[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CO	ZINC000255242904	EE	Annotated	Mild	 
CC(=O)[C@H]1CC[C@@H]2C3=CCC4=C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	ZINC000255245960	EE	Annotated	Anodyne	 
C[C@H](O)[C@H]1CC(=O)[C@@H]2[C@H]3[C@@H](O)CC4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000255250561	EE	Annotated	Anodyne	 
O=C1C=C2CC[C@@H]3[C@H]([C@@H]4C[C@]5(CO4)[C@@H](C(=O)CO)CC[C@@H]35)[C@@H]2CC1	ZINC000255287623	EE	Annotated	Mild	 
CNc1cc(C)nc([C@@H]2COCCN2CCOc2ccc(F)cc2)n1	ZINC000257227113	EE	Annotated	Anodyne	 
CNc1cc(C)nc([C@H]2COCCN2CCOc2ccc(F)cc2)n1	ZINC000257227114	EE	Annotated	Anodyne	 
O=C(Cc1ccc2c(c1)CCCC2)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	ZINC000257269050	EE	Annotated	Anodyne	 
CC(=O)N1CCC2(CC1)C[C@@H](NC(=O)C(C)C)[C@@H]1CCCC[C@H]1O2	ZINC000257290266	EE	Annotated	Anodyne	 
O=C(Cn1ccnc1)N1C[C@H]2[C@@H](Oc3cccc(F)c3)CC[C@H]2C1	ZINC000257319747	EE	Annotated	Anodyne	 
COCCN1CC[C@@H](Cc2cncc(-c3ccc(C(=O)O)cc3)n2)C1	ZINC000257344760	EE	Annotated	Anodyne	 
COCCN1CC[C@H](Cc2cncc(-c3ccc(C(=O)O)cc3)n2)C1	ZINC000257344761	EE	Annotated	Anodyne	 
C=C1C[C@@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000257389675	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000257389676	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000257389677	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	ZINC000257389678	EE	Annotated	Mild	
CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@H](C)[C@@]21C	ZINC000257396872	EE	Annotated	Clean	
CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@H](O)[C@H](C)[C@]3(C)[C@@H](OC)C2=C1C	ZINC000257396873	EE	Annotated	Clean	
CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000257396874	EE	Annotated	Clean	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000257434379	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	ZINC000257434380	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000257434381	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000257434382	EE	Annotated	Mild	
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@]12C[C@@H](c1ccoc1)OC2=O	ZINC000257439474	EE	Annotated	Anodyne	
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@]12C[C@H](c1ccoc1)OC2=O	ZINC000257439475	EE	Annotated	Anodyne	
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]12C[C@H](c1ccoc1)OC2=O	ZINC000257439476	EE	Annotated	Anodyne	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000257447094	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	ZINC000257447095	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	ZINC000257447096	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	ZINC000257447097	EE	Annotated	Mild	
COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=C[C@@]14O[C@@H]4CN3CCC2	ZINC000257452038	EE	Annotated	Anodyne	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]31OC2=O	ZINC000257480365	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@@]4(C)CCC[C@@]32OC4=O)[C@@H]1O	ZINC000257480366	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]31OC2=O	ZINC000257480367	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@@H]1O)[C@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]31OC2=O	ZINC000257480368	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]31COC2=O	ZINC000257483223	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]31COC2=O	ZINC000257483224	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@@]4(C)CCC[C@@]32COC4=O)[C@@H]1O	ZINC000257483225	EE	Annotated	Mild	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@@H]1O)[C@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]31COC2=O	ZINC000257483226	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@H]3O	ZINC000257506480	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@@H]([C@H]3O)[C@@H]21	ZINC000257506481	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O	ZINC000257506482	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@@H]21)[C@@H]3O	ZINC000257506483	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000257527885	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000257527886	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000257527887	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	ZINC000257527888	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(CO)C(=O)O[C@@H]([C@H]3O)[C@@H]21	ZINC000257529715	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(CO)C(=O)O[C@H]([C@H]21)[C@@H]3O	ZINC000257529716	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(CO)C(=O)O[C@H]([C@H]21)[C@H]3O	ZINC000257529717	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(CO)C(=O)O[C@H]([C@@H]21)[C@@H]3O	ZINC000257529718	EE	Annotated	Mild	
CC(=C/CO)/C=C/[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(C)O	ZINC000257532772	EE	Annotated	Anodyne	
CC(=C/CO)/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@]21C	ZINC000257532773	EE	Annotated	Anodyne	
CC(=C/CO)/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C	ZINC000257532774	EE	Annotated	Anodyne	
CC(=C/CO)/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C	ZINC000257532775	EE	Annotated	Anodyne	
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@@H]23)[C@H](O)CCC4(C)C)OC1=O	ZINC000257569242	EE	Annotated	Anodyne	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@@]23C)[C@H]1C	ZINC000257619956	EE	Annotated	Mild	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@@]23C)[C@@H]1C	ZINC000257619957	EE	Annotated	Mild	
CC(C)C1=CC(=O)[C@@](C)(O)[C@H]2[C@H]1[C@H]1C(=O)[C@](C)(O)[C@H]2C=C1C(C)C	ZINC000257691480	EE	Annotated	Mild	 
CC(C)C1=CC(=O)[C@@](C)(O)[C@H]2[C@H]1[C@H]1C(=O)[C@@](C)(O)[C@H]2C=C1C(C)C	ZINC000257691482	EE	Annotated	Mild	 
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000257754421	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	ZINC000257754422	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	ZINC000257754423	EE	Annotated	Mild	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000257754424	EE	Annotated	Mild	
CC1(C)NC(=O)N(CCc2ccc3[nH]cc([C@H]4C[C@H](N)C4)c3c2)C1=O	ZINC000258016980	EE	Annotated	Anodyne	
COc1ccc(CO[C@@]2(C3=NCCN3)COc3ccccc3O2)cc1	ZINC000026002802	EE	Annotated	Anodyne	
COc1ccc(CO[C@]2(C3=NCCN3)COc3ccccc3O2)cc1	ZINC000026002810	EE	Annotated	Anodyne	
CC(C)[C@H]1O[S@@](=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1	ZINC000026010828	EE	Annotated	Mild	
CC(C)[C@H]1O[S@](=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1	ZINC000026010835	EE	Annotated	Mild	
O=C(/C=C/C(Br)=C/c1ccccc1)C1=C(O)CNC1=O	ZINC000026014069	EE	Annotated	Mild	
Cc1ccc(C)n1Nc1nnc(N2CCOCC2)c2c1CCCC2	ZINC000026019069	EE	Annotated	Anodyne	
Cc1ccc(C)n1Nc1nnc(N2CCC(O)CC2)c2ccccc12	ZINC000026019311	EE	Annotated	Anodyne	
CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc(S(C)(=O)=O)cc21	ZINC000026149993	EE	Annotated	Mild	
Cc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCCC1=O)C(C)(C)C2	ZINC000026163239	EE	Annotated	Clean	
Cc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCCC1=O)C(C)(C)C2	ZINC000026163247	EE	Annotated	Clean	
Cc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCOCC1)C(C)(C)C2	ZINC000026168451	EE	Annotated	Clean	
Cc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCOCC1)C(C)(C)C2	ZINC000026168455	EE	Annotated	Clean	
CC(C)(C)[C@@H]1CC(CNC(=O)/C(C#N)=N/OCc2ccccc2)=NO1	ZINC000026168586	EE	Annotated	Mild	
CC(C)(C)[C@H]1CC(CNC(=O)/C(C#N)=N/OCc2ccccc2)=NO1	ZINC000026168591	EE	Annotated	Mild	
O=c1c(Br)cc(Br)c2n1C[C@H]1CNC[C@@H]2C1	ZINC000026181349	EE	Annotated	Anodyne	
CCC(=O)O[C@H](c1cccc(O)c1)C1C2CN(C)CC1CN(C)C2	ZINC000026247192	EE	Annotated	Anodyne	
CCC(=O)O[C@@H](c1cccc(O)c1)C1C2CN(C)CC1CN(C)C2	ZINC000026247198	EE	Annotated	Anodyne	
O=C(O)c1cn(-c2nccs2)c2nc(N3CCCC3)ccc2c1=O	ZINC000026250919	EE	Annotated	Anodyne	
C[S@@](=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21	ZINC000026251867	EE	Annotated	Anodyne	
C[S@](=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21	ZINC000026251873	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1	ZINC000026264146	EE	Annotated	Mild	
Cn1cc(C(=O)C(=O)NCCc2ccc(O)c(O)c2)c2ccccc21	ZINC000026285204	EE	Annotated	Clean	
CC(C)Oc1c(Br)csc1/C(O)=N/c1nn[nH]n1	ZINC000026287840	EE	Annotated	Mild	
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)CCc3ccccc3)[C@H]2O1	ZINC000026289344	EE	Annotated	Anodyne	
CN(C)CC[C@@H]1CN(C)C(=S)c2cc(Br)cnc2O1	ZINC000026290262	EE	Annotated	Anodyne	
CN(C)CC[C@H]1CN(C)C(=S)c2cc(Br)cnc2O1	ZINC000026290266	EE	Annotated	Anodyne	
O=S(=O)([C@@H]1O[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1	ZINC000026291955	EE	Annotated	Anodyne	
O=S(=O)([C@H]1O[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1	ZINC000026291960	EE	Annotated	Anodyne	
O=S(=O)([C@@H]1O[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1	ZINC000026291964	EE	Annotated	Anodyne	
O=S(=O)([C@H]1O[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1	ZINC000026291969	EE	Annotated	Anodyne	
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)CCc3ccccc3)[C@H]2O1	ZINC000026375654	EE	Annotated	Anodyne	
CC[C@@H](CCNC)CCNCCCCNCCC1CCNCC1	ZINC000026377720	EE	Annotated	Anodyne	
CC[C@H](CCNC)CCNCCCCNCCC1CCNCC1	ZINC000026377723	EE	Annotated	Anodyne	
COC(=O)c1cccc(NC(=O)[C@](C)(O)C(F)(F)F)c1Cl	ZINC000026378357	EE	Annotated	Anodyne	
NC(=O)OC1=C(OC(N)=O)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000026379402	EE	Annotated	Anodyne	
NC(=O)OC1=C(OC(N)=O)[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000026379405	EE	Annotated	Anodyne	
NC(=O)OC1=C(OC(N)=O)[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000026379410	EE	Annotated	Anodyne	
O=S(=O)([C@H]1O[C@H]1c1ccc(Cl)c(Cl)c1)N1CCOCC1	ZINC000026379610	EE	Annotated	Anodyne	
O=S(=O)([C@H]1O[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCOCC1	ZINC000026379612	EE	Annotated	Anodyne	
O=S(=O)([C@@H]1O[C@H]1c1ccc(Cl)c(Cl)c1)N1CCOCC1	ZINC000026379615	EE	Annotated	Anodyne	
O=S(=O)([C@@H]1O[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCOCC1	ZINC000026379618	EE	Annotated	Anodyne	
CCc1nc(-c2ncn3c2CN(C)C(=O)c2c(F)cccc2-3)no1	ZINC000026381026	EE	Annotated	Anodyne	
Cc1noc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)n1	ZINC000026381739	EE	Annotated	Anodyne	
COC(=O)n1c2cc(O)ccc2c2oc(C(=O)N3CCOCC3)cc21	ZINC000026385320	EE	Annotated	Anodyne	
C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(C)C2)C1=O	ZINC000026385371	EE	Annotated	Anodyne	
C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(C)C2)C1=O	ZINC000026385377	EE	Annotated	Anodyne	
Cc1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1	ZINC000026388251	EE	Annotated	Anodyne	
O=C(O)c1cc(C(=O)O)c2c(I)cccc2n1	ZINC000026390322	EE	Annotated	Anodyne	
CCc1noc(-c2ncn3c2CN(C)C(=O)c2c(F)cccc2-3)n1	ZINC000026390719	EE	Annotated	Anodyne	
OC[C@@H](O)[C@@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	ZINC000026400198	EE	Annotated	Bother	
OC[C@H](O)[C@@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	ZINC000026400201	EE	Annotated	Bother	
OC[C@@H](O)[C@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	ZINC000026400205	EE	Annotated	Bother	
OC[C@H](NCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](O)CO	ZINC000026400209	EE	Annotated	Bother	
CC(=O)N[C@]1(C)CC[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)C(=O)C1=O	ZINC000026403743	EE	Annotated	Clean	
CN1C[C@@H]2CC(NC(=O)N3CC(C)(C)c4ccccc43)C[C@H](C1)N2C	ZINC000026404067	EE	Annotated	Anodyne	
OCC(CO)(CO)NCc1ccc2ccc3cccc4ccc1c2c34	ZINC000026476725	EE	Annotated	Bother	
CCNC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1	ZINC000026481373	EE	Annotated	Anodyne	
CCOc1cc(C(=O)O[C@H](C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1	ZINC000026482888	EE	Annotated	Anodyne	
CCCNc1c(C(=O)OCC)cnc2c(Br)cnn12	ZINC000026485847	EE	Annotated	Anodyne	
CCCOc1c(C(=O)OCC)cnc2c(Br)cnn12	ZINC000026485854	EE	Annotated	Anodyne	
O[C@H]1CO[C@@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@H]1O	ZINC000026487932	EE	Annotated	Anodyne	
O[C@@H]1CO[C@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H]1O	ZINC000026494605	EE	Annotated	Anodyne	
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1OC[C@H](O)[C@@H]1O	ZINC000026494951	EE	Annotated	Anodyne	
CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCS(=O)(=O)O)c1C	ZINC000026495523	EE	Annotated	Anodyne	
CNC(=O)c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12	ZINC000261085324	EE	Annotated	Anodyne	
COCCNC(=O)c1[nH]c(C)c(C(=O)O[C@H]2C[C@H]3CC[C@H]2C3)c1C	ZINC000261098804	EE	Annotated	Anodyne	 
COCCNC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2C[C@H]3CC[C@H]2C3)c1C	ZINC000261098805	EE	Annotated	Anodyne	 
CN(C)CCNC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1	ZINC000261100572	EE	Annotated	Anodyne	
CS(=O)(=O)NC(=O)c1cc(Cl)c(OCCC2CC2)cc1F	ZINC000261130024	EE	Annotated	Anodyne	
CC(C)CN1CCN(Cc2cccc3nccnc23)C[C@H]1CCO	ZINC000261155221	EE	Annotated	Anodyne	 
CS(=O)(=O)NC(=O)c1cc(Cl)c(O[C@@H]2C[C@@H]3C[C@@H]3C2)cc1F	ZINC000261187615	EE	Annotated	Anodyne	
N#Cc1ccc2c(c1)CC[C@H]2N1C[C@H](N)[C@H](C(=O)[C@H]2CCC[C@H]2C#N)C1	ZINC000261190764	EE	Annotated	Mild	 
N#Cc1ccc2c(c1)CC[C@@H]2N1C[C@H](N)[C@H](C(=O)[C@H]2CCC[C@H]2C#N)C1	ZINC000261190765	EE	Annotated	Mild	 
O=S(=O)(c1ccccc1)N1C[C@H]2C(c3ccc(F)cc3)=NO[C@H]2C1	ZINC000263590375	EE	Annotated	Anodyne	
O=S(=O)(c1ccccc1)N1C[C@@H]2ON=C(c3ccc(F)cc3)[C@H]2C1	ZINC000263590376	EE	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@@H]3ON=C(c4ccccc4)[C@H]3C2)c1	ZINC000263590391	EE	Annotated	Anodyne	
Cc1cccc(S(=O)(=O)N2C[C@H]3C(c4ccccc4)=NO[C@H]3C2)c1	ZINC000263590392	EE	Annotated	Anodyne	
O=S1(=O)C[C@@H]2c3ccc(F)cc3CN2CN1Cc1ccccc1	ZINC000263590445	EE	Annotated	Anodyne	
COCC/N=C1/Sc2ccccc2[C@@H]2C[C@H]3[C@H](CON3C)CN12	ZINC000263590463	EE	Annotated	Mild	
COc1ccc(CN2CN3Cc4ccccc4[C@H]3CS2(=O)=O)cc1	ZINC000263590491	EE	Annotated	Anodyne	
O=S1(=O)C[C@@H]2c3ccccc3CN2CN1CCc1ccccc1	ZINC000263590502	EE	Annotated	Anodyne	
CC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@@]3(C)O)[C@H]1C(=O)[C@@]2(C)O	ZINC000263590572	EE	Annotated	Mild	
CC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@@]3(C)O)[C@H]1C(=O)[C@]2(C)O	ZINC000263590573	EE	Annotated	Mild	
O=S1(=O)C[C@@H]2c3ccccc3CCN2CN1Cc1ccccc1	ZINC000263590777	EE	Annotated	Anodyne	
Cc1cccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)c1	ZINC000263591981	EE	Annotated	Bother	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N/C=C1\C=Nc2ccccc21	ZINC000263591987	EE	Annotated	Anodyne	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N/C=C1\C=Nc2ccccc21)[C@@H]1C[C@@H]31	ZINC000263591988	EE	Annotated	Anodyne	
Cc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)cc1	ZINC000263592043	EE	Annotated	Bother	
O=C1C=CC(Cl)=CC1=NC(=O)C1=C(c2ccccc2)NNS1	ZINC000263592145	EE	Annotated	Mild	
CCOC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C(=O)C[C@H]1C[C@H](C)SCC	ZINC000263592280	EE	Annotated	Anodyne	
CCOC(=O)C1=C(O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(O)=C(C(=O)OCC)[C@@H]2[C@@H]1[C@@H]3[C@H]24	ZINC000263596887	EE	Annotated	Anodyne	 
CCOC(=O)C1=C(O)[C@H]2[C@H]3C(O)=C(C(=O)OCC)[C@@H]4[C@@H]1[C@@H]1[C@@H]2C[C@@H]3[C@@H]41	ZINC000263596888	EE	Annotated	Anodyne	 
CCOC(=O)C1=C(O)[C@@H]2[C@H]3C[C@@H]4[C@@H]5[C@H](C(C(=O)OCC)=C(O)[C@@H]42)[C@@H]1[C@H]53	ZINC000263596889	EE	Annotated	Anodyne	 
CCOC(=O)C1=C(O)[C@@H]2[C@H]3C[C@H]4[C@@H]2C(O)=C(C(=O)OCC)[C@@H]2[C@@H]1[C@@H]3[C@H]24	ZINC000263596890	EE	Annotated	Anodyne	 
CC1(C)O[C@@H]2O[C@H](C(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	ZINC000263599075	EE	Annotated	Anodyne	 
CC1(C)O[C@@H]2O[C@H](C(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000263599076	EE	Annotated	Anodyne	 
C[C@H](CCCCCC/C=C/C(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O	ZINC000263614566	EE	Annotated	Anodyne	
C[C@H](CCCCCC/C=C/C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O	ZINC000263614567	EE	Annotated	Anodyne	
C[C@H](CCCCCC/C=C/C(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O	ZINC000263614568	EE	Annotated	Anodyne	
C[C@H](CCCCCC/C=C/C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O	ZINC000263614569	EE	Annotated	Anodyne	
CCc1c(C(=O)N(C)Cc2cccc(C(N)=O)c2)[nH]c(C)c1C(C)=O	ZINC000263620408	EE	Annotated	Anodyne	
N=CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2N)CCCCC1	ZINC000263620873	EE	Annotated	Anodyne	
CC(C)(C)c1nc(-c2nccs2)c2c(N)c(C#N)c(N)nc2n1	ZINC000263621116	EE	Annotated	Mild	
N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N3CCCC3)c12	ZINC000263621280	EE	Annotated	Mild	
CCn1nnc2c1=c1ccccc1=c1nnn(CC)c1=c1ccccc1=2	ZINC000263621305	EE	Annotated	Anodyne	
Cc1ccc(C(=O)/C=C/c2nc(O)[nH]c(=O)c2Br)cc1	ZINC000026500801	EE	Annotated	Mild	
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1OC[C@@H](O)[C@H]1O	ZINC000026506782	EE	Annotated	Anodyne	
C=CCNC(=O)c1cnc2c(cnn2CCC#CC)c1NC(=O)CC	ZINC000026573664	EE	Annotated	Mild	
CC1(C)[C@@H](n2cnc3ccccc3c2=O)C=C[C@@H]2[C@@H](O)CCCN21	ZINC000026574211	EE	Annotated	Anodyne	
CC1(C)[C@@H](n2cnc3ccccc3c2=O)CC[C@@H]2[C@@H](O)CCCN21	ZINC000026574214	EE	Annotated	Anodyne	
O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	ZINC000026575091	EE	Annotated	Bother	
O=c1[nH]c2ccccc2n(NC(=S)Nc2cccc(Cl)c2)c1=O	ZINC000026579060	EE	Annotated	Anodyne	
Cc1csc(NS(=O)(=O)c2ccc(F)cc2F)c1C(N)=O	ZINC000026579746	EE	Annotated	Anodyne	
CCOC(=O)c1nc(O)c2cc3cc(OCC)c(OC)cc3nc2n1	ZINC000026580248	EE	Annotated	Bother	
CCOC(=O)c1nc(O)c2cc3cc(OC)c(OCC)cc3nc2n1	ZINC000026580249	EE	Annotated	Bother	
O=C1CN(/N=C/c2ncc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1	ZINC000026637483	EE	Annotated	Mild	
CCOC(=O)c1nc(O)c2cc3cc(OC)cc(OC)c3nc2n1	ZINC000026640388	EE	Annotated	Bother	
CCOC(=O)c1nc(O)c2cc3ccc(OC)c(OC)c3nc2n1	ZINC000026640393	EE	Annotated	Bother	
CCOC(=O)c1nc(O)c2cc3c(OC)ccc(OC)c3nc2n1	ZINC000026645742	EE	Annotated	Bother	
COc1cc2cc(CO)c(CO)c(C3=CC=NC(=O)C3)c2cc1OC	ZINC000026646097	EE	Annotated	Anodyne	
COc1c(OC)c(O)c2c(=O)c3ccc(O)c(OC)c3[nH]c2c1OC	ZINC000026646578	EE	Annotated	Bother	
CC(C)(C)c1ccc2ncc(NC(=O)[C@H]3C[C@H](CN)CN3)cc2c1	ZINC000026652311	EE	Annotated	Anodyne	
COC(=O)c1ccc2c(c1)C(Oc1ccc(O)nn1)=C(O)C(C)(C)O2	ZINC000026659320	EE	Annotated	Anodyne	
COc1c(OC)c(OC)c2c(c1O)c(=O)c1cc(N)ccc1n2C	ZINC000026664043	EE	Annotated	Bother	
CC(C)CN1C(=O)CN(C)C(=O)c2c1ncn2Cc1ccccc1	ZINC000026673657	EE	Annotated	Anodyne	
CCOC(=O)Cn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21	ZINC000026720390	EE	Annotated	Anodyne	
NCCCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O	ZINC000026721475	EE	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N)C3)cc1	ZINC000026721647	EE	Annotated	Anodyne	
O=C([C@@H]1CSC(c2ncccc2O)=N1)N(O)Cc1ccccc1	ZINC000026736431	EE	Annotated	Anodyne	
O=C([C@H]1CSC(c2ncccc2O)=N1)N(O)Cc1ccccc1	ZINC000026736436	EE	Annotated	Anodyne	
N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C#N)cc21	ZINC000026737604	EE	Annotated	Mild	
O=c1c2[nH]cnc2n(-c2ccccc2F)c(=O)n1Cc1ccccc1	ZINC000026738648	EE	Annotated	Anodyne	
CC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)NC1=O	ZINC000026744943	EE	Annotated	Anodyne	
CCCNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1	ZINC000026818470	EE	Annotated	Mild	
CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1F	ZINC000026820138	EE	Annotated	Anodyne	
CCNC(=N)N/N=C/c1ccc(/C=C/c2cn3ccccc3[n+]2C)cc1	ZINC000026821779	EE	Annotated	Mild	
CC/N=C(\NCC)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1	ZINC000026822500	EE	Annotated	Mild	
Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C	ZINC000026823551	EE	Annotated	Anodyne	
Cc1cccc2n1cc(/C=C/c1ccc(/C=N/NC(=N)N)cc1)[n+]2C	ZINC000026823636	EE	Annotated	Mild	
CCOC(=O)Nc1cc2[nH]c(=O)c(-c3ccccc3)nc2c(N)n1	ZINC000026824755	EE	Annotated	Anodyne	
CCNC(=N)N/N=C/c1ccc(-c2cn3cc(C)ccc3[n+]2C)cc1	ZINC000026824871	EE	Annotated	Mild	
Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)N)cc1)[n+]2C	ZINC000026825451	EE	Annotated	Mild	
C[n+]1cscc1COc1ccc(/C=N/NC(=N)N2CCCC2)cc1	ZINC000026825596	EE	Annotated	Mild	
Cc1ccc2n(c1)cc(-c1ccc(/C=N/Nc3cc(N)[nH]n3)cc1)[n+]2C	ZINC000026826141	EE	Annotated	Mild	
C=CCNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1	ZINC000026826151	EE	Annotated	Mild	
O=C(c1cn(Cc2c[nH]cn2)cc1-c1ccccc1)N1CCOCC1	ZINC000026827094	EE	Annotated	Anodyne	
Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N(C)C)cc1)[n+]2C	ZINC000026827305	EE	Annotated	Mild	
CCNC(=N)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1	ZINC000026828020	EE	Annotated	Mild	
Cc1ccc2n(c1)cc(-c1ccc(/C=N/Nc3nc[nH]n3)cc1)[n+]2C	ZINC000026828688	EE	Annotated	Mild	
C[n+]1c(-c2ccc(/C=N/Nc3cc(N)[nH]n3)cc2)cn2ccccc21	ZINC000026828693	EE	Annotated	Mild	
C[n+]1ccccc1COc1ccc(/C=N/NC(=N)N2CCCC2)cc1	ZINC000026829945	EE	Annotated	Mild	
Cc1ccn2cc(-c3ccc(/C=N/NC4=NCCCN4)cc3)[n+](C)c2c1	ZINC000026830250	EE	Annotated	Mild	
CN(C)CCN1C(=O)c2c(N)ccc3cc4c(c(c23)C1=O)CCCC4	ZINC000026831304	EE	Annotated	Anodyne	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@@H]3C[C@@]123	ZINC000026831858	EE	Annotated	Mild	
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123	ZINC000026831862	EE	Annotated	Mild	
CN(C)CCN1C(=O)c2cc(N)cc3cc4c(c(c23)C1=O)CCCC4	ZINC000026832043	EE	Annotated	Anodyne	
CN(C)CCN1C(=O)c2cc3cccnc3c3ccc(N)c(c23)C1=O	ZINC000026833404	EE	Annotated	Bother	
Cc1ccc2n(c1)cc(-c1ccc(/C=C/C=N/NC(=N)N)cc1)[n+]2C	ZINC000026833415	EE	Annotated	Mild	
Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC3=NCCCN3)cc1)[n+]2C	ZINC000026835194	EE	Annotated	Mild	
COC(=O)[C@@H]1Cc2ccc(O)c(c2)Oc2ccc(cc2)CCC(=O)N1	ZINC000026849533	EE	Annotated	Anodyne	
O=C1c2nccc(-c3ccccc3[N+](=O)[O-])c2C(=O)c2c1[nH]ccc2=O	ZINC000026961625	EE	Annotated	Clean	
Nc1ccnc2c1C(=O)c1c(-c3ccccc3[N+](=O)[O-])ccnc1C2=O	ZINC000026961818	EE	Annotated	Clean	
Oc1c2c(nn1-c1ccc(OC(F)F)cc1)[C@H]1COCC[C@H]1N=C2	ZINC000027088403	EE	Annotated	Anodyne	
Oc1c2c(nn1-c1ccc(OC(F)F)cc1)[C@H]1COCC[C@@H]1N=C2	ZINC000027088411	EE	Annotated	Anodyne	
Oc1c2c(nn1-c1ccc(OC(F)F)cc1)[C@@H]1COCC[C@H]1N=C2	ZINC000027088417	EE	Annotated	Anodyne	
Oc1c2c(nn1-c1ccc(OC(F)F)cc1)[C@@H]1COCC[C@@H]1N=C2	ZINC000027088421	EE	Annotated	Anodyne	
O=C1CN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1	ZINC000027096546	EE	Annotated	Anodyne	
O=C1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1	ZINC000027096553	EE	Annotated	Anodyne	
O=c1n(CCCNCCNc2cccc(Cl)c2)nc2ccccn12	ZINC000027096666	EE	Annotated	Anodyne	
CN(C)CC/N=C1\c2ccccc2CS(=O)(=O)c2ccccc21	ZINC000027101385	EE	Annotated	Mild	
N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000027105922	EE	Annotated	Anodyne	
N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000027105925	EE	Annotated	Anodyne	
N[C@H]1CCCC[C@H]1NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000027105928	EE	Annotated	Anodyne	
O=C(N[C@H]1CCCC[C@H]1O)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000027108891	EE	Annotated	Anodyne	
O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1Cc2c(sc3ccccc23)CN1	ZINC000027108894	EE	Annotated	Anodyne	 
CCOC(=O)Nc1cc(N[C@@H](C)[C@H](O)c2ccccc2)c(N)c(N)n1	ZINC000027194458	EE	Annotated	Anodyne	
CCOC(=O)Nc1cc(N[C@H](C)[C@@H](O)c2ccccc2)c(N)c(N)n1	ZINC000027196529	EE	Annotated	Anodyne	
CCC1=C(C)N[C@@H](OC)C(C(=O)CN2C(=O)c3ccccc3C2=O)=C1	ZINC000027206959	EE	Annotated	Mild	
CCC1=C(C)N[C@H](OC)C(C(=O)CN2C(=O)c3ccccc3C2=O)=C1	ZINC000027206964	EE	Annotated	Mild	
COC(=O)COC(=O)Cc1ccc2c(c1)C(=O)c1sccc1CO2	ZINC000027208872	EE	Annotated	Anodyne	
CNC(=S)NCCCCCn1nc(-c2ccccc2)ccc1=O	ZINC000027208895	EE	Annotated	Anodyne	
CCNC(=S)NCCCCn1nc(-c2ccccc2)ccc1=O	ZINC000027208898	EE	Annotated	Anodyne	
CNC(=S)N(C)CCCCn1nc(-c2ccccc2)ccc1=O	ZINC000027208902	EE	Annotated	Anodyne	
CC(C)(CO)NC(=O)Cc1ccc2c(c1)C(=O)c1sccc1CO2	ZINC000027209236	EE	Annotated	Anodyne	
C=CCNC(=S)NCCCCn1nc(-c2ccccc2)ccc1=O	ZINC000027210635	EE	Annotated	Mild	
Nc1ccccc1S(=O)(=O)CC(=O)Nc1cnc2ccccc2c1	ZINC000027211654	EE	Annotated	Anodyne	
N#CNC(=N)NCCCCCCn1nc(-c2ccccc2)ccc1=O	ZINC000027213973	EE	Annotated	Anodyne	
O=C1CN2Cc3c(sc4c3CN(Cc3ccccc3)CC4)NC2=N1	ZINC000027216584	EE	Annotated	Anodyne	
COC(=O)N/N=C/c1ccc2c(c1)[n+](=O)c1cc(C)c(C)cc1n2O	ZINC000027299163	EE	Annotated	Anodyne	 
CC(C)NC(=N)N/C(N)=N\OCCCSc1ccc(F)cc1	ZINC000027305784	EE	Annotated	Mild	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc2ccccc2c1	ZINC000027306059	EE	Annotated	Mild	
Cc1cc(C)c(C)c(OCCCO/N=C(/N)NC(=N)NC(C)C)c1	ZINC000027308808	EE	Annotated	Mild	
CCc1c(C)[nH]c(=O)c(NC(=O)CN)c1Cc1cc(C)cc(C)c1	ZINC000027315135	EE	Annotated	Anodyne	
CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(C)cc1C	ZINC000027315782	EE	Annotated	Mild	
CCOC(=O)c1nc2c(=O)[nH]c3ccc(Cl)c(Cl)c3n2n1	ZINC000027320114	EE	Annotated	Anodyne	
CCCCCS(=O)(=O)NC[C@@H]1Cc2ccc(CC(=O)O)cc2C1	ZINC000027329334	EE	Annotated	Anodyne	
CCCCCS(=O)(=O)NC[C@H]1Cc2ccc(CC(=O)O)cc2C1	ZINC000027329339	EE	Annotated	Anodyne	
CCC(=O)SC[C@H](CO[P@](=O)(O)OC)SC(=O)CC	ZINC000027408664	EE	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1	ZINC000027415934	EE	Annotated	Anodyne	
Cc1ccc(/C(=N\O)c2cccc(NS(=O)(=O)N(C)C)c2)cc1	ZINC000027420347	EE	Annotated	Mild	
CC[C@@H]1C(=O)OCc2c1c(C(=O)OC)c1n(c2=O)Cc2ccccc2-1	ZINC000027420649	EE	Annotated	Anodyne	
CC[C@H]1C(=O)OCc2c1c(C(=O)OC)c1n(c2=O)Cc2ccccc2-1	ZINC000027420654	EE	Annotated	Anodyne	
CS(=O)(=O)N1C[C@@H](CCl)c2cc(Br)c(O)cc21	ZINC000027421179	EE	Annotated	Reactive	
CS(=O)(=O)N1C[C@H](CCl)c2cc(Br)c(O)cc21	ZINC000027421184	EE	Annotated	Reactive	
O=C(O)COc1ccccc1/C=C1/Oc2c(ccc(O)c2O)C1=O	ZINC000027421909	EE	Annotated	Mild	
CC(=S)NC[C@H]1CN(c2ccc3c(c2)CC[C@H](C)N3C=O)C(=O)O1	ZINC000027422525	EE	Annotated	Anodyne	
COc1ccc(/C(=N\O)c2cccc(NS(=O)(=O)N(C)C)c2)cc1	ZINC000027422533	EE	Annotated	Mild	
C/C=C/C[C@H](O)C(=O)[C@@H](C)CCC[C@@]1(C)CO[C@@H](CC(=O)O)CO1	ZINC000027435886	EE	Annotated	Anodyne	
C/C=C/C[C@H](O)C(=O)[C@H](C)CCC[C@@]1(C)CO[C@@H](CC(=O)O)CO1	ZINC000027435894	EE	Annotated	Anodyne	
N=C(NN=Cc1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1	ZINC000027438761	EE	Annotated	Anodyne	 
N=C(N/N=C/c1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1	ZINC000027438766	EE	Annotated	Mild	
COC(=O)c1cc2c(s1)[C@@H](N1CCCCC1=O)[C@H](O)C(C)(C)O2	ZINC000027440498	EE	Annotated	Anodyne	
CC1(C)Oc2cc(C(=O)O)sc2[C@@H](N2CCCCC2=O)[C@@H]1O	ZINC000027517795	EE	Annotated	Anodyne	
CCCc1c[nH]c([C@@H]2Cc3cc(OC)ccc3N2C(=O)[C@H](C)N)n1	ZINC000027519720	EE	Annotated	Anodyne	
CCN(CC)CCC[C@@H](C)Nc1ncnc2c1C(=O)C(OC)=CC2=O	ZINC000027523140	EE	Annotated	Mild	
CCN(CC)CCC[C@H](C)Nc1ncnc2c1C(=O)C(OC)=CC2=O	ZINC000027523141	EE	Annotated	Mild	
Cc1[nH]c2ccc(O)cc2c1CC(=N)NCCCN1CCCC1=O	ZINC000027523611	EE	Annotated	Anodyne	
Cn1c2ccccc2c(=O)c2ccc3c(c21)[C@@H](O)[C@@H](O)C(C)(C)O3	ZINC000027524635	EE	Annotated	Bother	
CC/N=C(\NC#N)NCCSCc1ncccc1Br	ZINC000027526955	EE	Annotated	Mild	
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)cc1	ZINC000027527231	EE	Annotated	Mild	
N=C(NO)c1cccc(-c2ccc(-c3ccc(/C(N)=N\O)cn3)o2)c1	ZINC000027547231	EE	Annotated	Mild	
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)nc3)o2)cc1	ZINC000027548774	EE	Annotated	Mild	
COc1ccc(-c2nnc3c([n+]2[O-])C(C)(C)OC3(C)C)cc1[N+](=O)[O-]	ZINC000027549731	EE	Annotated	Bother	
CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2ccccc2=O)[C@@H]1OC=O	ZINC000027554108	EE	Annotated	Bother	
O=c1ccccn1[C@@H]1c2cc([N+](=O)[O-])ccc2OC2(CCCC2)[C@H]1O	ZINC000027556197	EE	Annotated	Bother	
Cc1c(N2CCC(O)CC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000027556512	EE	Annotated	Anodyne	
CC1(C)Cc2nnc(-c3cccc([N+](=O)[O-])c3)[n+]([O-])c2C(C)(C)O1	ZINC000027557512	EE	Annotated	Bother	
C=C(Cc1c(OC)ccc(C(=O)O)c1O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1	ZINC000027559298	EE	Annotated	Mild	
C=C(Cc1c(OC)ccc(C(=O)O)c1O)[C@H]1CC[C@](C)(O)[C@@H](O)C1	ZINC000027559300	EE	Annotated	Mild	
C=C(Cc1c(OC)ccc(C(=O)O)c1O)[C@@H]1CC[C@](C)(O)[C@H](O)C1	ZINC000027559302	EE	Annotated	Mild	
C=C(Cc1c(OC)ccc(C(=O)O)c1O)[C@H]1CC[C@](C)(O)[C@H](O)C1	ZINC000027559304	EE	Annotated	Mild	
COc1ccc(OC[C@@H]2SCCN2C(=O)CSC(C)=O)cc1	ZINC000027559840	EE	Annotated	Anodyne	
COc1ccc(OC[C@H]2SCCN2C(=O)CSC(C)=O)cc1	ZINC000027559842	EE	Annotated	Anodyne	
CCN(CC)CCCN1C(=O)C[C@@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027561986	EE	Annotated	Anodyne	
CCN(CC)CCCN1C(=O)C[C@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027561988	EE	Annotated	Anodyne	
CCc1cc2c(C(=O)Nc3cc[n+]([O-])cc3OC)cnc(OC)c2o1	ZINC000027562321	EE	Annotated	Anodyne	
Cn1cc[n+](COCCc2ccccc2C(F)(F)F)c1/C=N/O	ZINC000027562360	EE	Annotated	Mild	
CCN(CC)[C@@H](C)CN1C(=O)C[C@@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027563959	EE	Annotated	Anodyne	
CCN(CC)[C@H](C)CN1C(=O)C[C@@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027563962	EE	Annotated	Anodyne	
CCN(CC)[C@@H](C)CN1C(=O)C[C@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027563965	EE	Annotated	Anodyne	
CCN(CC)[C@H](C)CN1C(=O)C[C@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027563967	EE	Annotated	Anodyne	
CCN(CC)CCN1C(=O)C[C@@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027564651	EE	Annotated	Anodyne	
CCN(CC)CCN1C(=O)C[C@]2(CCCc3ccc(O)cc32)C1=O	ZINC000027564653	EE	Annotated	Anodyne	
N[C@@]1(C(=O)O)CCc2c(cccc2N(CCCl)CCCl)C1	ZINC000027627940	EE	Annotated	Reactive	
N[C@]1(C(=O)O)CCc2c(cccc2N(CCCl)CCCl)C1	ZINC000027627946	EE	Annotated	Reactive	
CC1(C)C[C@](O)([C@@H]2CCC[S@]2=O)c2cc([N+](=O)[O-])ccc2O1	ZINC000027639065	EE	Annotated	Bother	
CC1(C)C[C@](O)([C@H]2CCC[S@]2=O)c2cc([N+](=O)[O-])ccc2O1	ZINC000027639071	EE	Annotated	Bother	
CC1(C)C[C@](O)([C@@H]2CCC[S@@]2=O)c2cc([N+](=O)[O-])ccc2O1	ZINC000027639077	EE	Annotated	Bother	
CC1(C)C[C@](O)([C@H]2CCC[S@@]2=O)c2cc([N+](=O)[O-])ccc2O1	ZINC000027639083	EE	Annotated	Bother	
Cc1ccc(S(=O)(=O)OC[C@]2(O)O[C@H](C)[C@@H](C)C[C@H]2C)cc1	ZINC000027647978	EE	Annotated	Mild	
CCOC(=O)C(=O)Nc1nc(-c2cc(Br)no2)cs1	ZINC000027656135	EE	Annotated	Anodyne	
CCCOCc1cnc2c(c1)c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000027703765	EE	Annotated	Anodyne	
Cc1c[nH]c2c1[C@]13C[C@H]1CN(S(=O)(=O)c1ccccc1)C3=CC2=O	ZINC000027703818	EE	Annotated	Mild	
CCOCCOC(=O)/C(O)=N/c1nc(-c2conc2C)cs1	ZINC000027706522	EE	Annotated	Mild	
O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc([N+](=O)[O-])cc1	ZINC000027709374	EE	Annotated	Bother	
CCCOc1cnc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000027712163	EE	Annotated	Anodyne	
COc1ccc(OC)c2c1C[C@H](O)[C@@H](NCCc1ccccc1)C2	ZINC000027712373	EE	Annotated	Anodyne	
COc1cc(OC)cc(OCCCNc2nc(N)nc(O)c2N=O)c1	ZINC000027735410	EE	Annotated	Anodyne	
CCN[C@@H](C)CN1CCc2c(c(=O)oc3cc(OC)c(OC)cc23)C1	ZINC000027742718	EE	Annotated	Anodyne	
CCN[C@H](C)CN1CCc2c(c(=O)oc3cc(OC)c(OC)cc23)C1	ZINC000027742726	EE	Annotated	Anodyne	
Nc1nc(O)c(N=O)c(NCCCCNc2ccc(C(=O)O)cc2)n1	ZINC000027743268	EE	Annotated	Anodyne	
COc1cc2oc(=O)c3c(c2cc1OC)CCN(C[C@@H](C)N(C)C)C3	ZINC000027743700	EE	Annotated	Anodyne	
COc1cc2oc(=O)c3c(c2cc1OC)CCN(C[C@H](C)N(C)C)C3	ZINC000027743709	EE	Annotated	Anodyne	
COC(=O)CCN1CC(=O)N(c2ccc(Cl)cc2C)C1=S	ZINC000027750889	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CNC(C)=O)c1cn(C(=O)OCC)c2ccccc12	ZINC000027767842	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CNC(C)=O)c1cn(C(=O)OCC)c2ccccc12	ZINC000027767849	EE	Annotated	Anodyne	
COc1ccc2sc(C(=O)Nn3cnnn3)c(OC(C)C)c2c1	ZINC000027768345	EE	Annotated	Anodyne	
CC(C)(C)c1cc(I)c(O)c(CNC(N)=O)c1	ZINC000027768656	EE	Annotated	Clean	
O=CN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4	ZINC000027851205	EE	Annotated	Anodyne	
O=CN1[C@@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4	ZINC000027851213	EE	Annotated	Anodyne	
CC(=O)NCCCCCCCC(=O)N(C)CC#CCN1CCCC1	ZINC000027856143	EE	Annotated	Mild	
CC(=O)N1[C@H]2Cc3cc(O)c(O)cc3[C@@H]1Cc1cc(O)c(O)cc12	ZINC000027859253	EE	Annotated	Clean	
CC(=O)N1[C@@H]2Cc3cc(O)c(O)cc3[C@H]1Cc1cc(O)c(O)cc12	ZINC000027859259	EE	Annotated	Clean	
CC(C)(C)c1cc(I)c(O)c(CN=C(N)N)c1	ZINC000027860098	EE	Annotated	Mild	
O=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCO	ZINC000027861018	EE	Annotated	Anodyne	
C=C1CO[C@H]2C(=O)N(Cc3ccccc3)[C@@H]1C(=O)N2Cc1ccccc1	ZINC000027862839	EE	Annotated	Mild	
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1N1C=NC=CN1	ZINC000027864496	EE	Annotated	Anodyne	
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1N1C=NC=CN1	ZINC000027864503	EE	Annotated	Anodyne	
CC(C)(C)c1cc(I)c(O)c(CNCCN)c1	ZINC000027869146	EE	Annotated	Clean	
NCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	ZINC000027869761	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]12c3ccccc3C[C@@](O)(c3ccccc31)N2O	ZINC000027885790	EE	Annotated	Anodyne	
O[C@@H]1C[C@@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000027894604	EE	Annotated	Anodyne	
O[C@H]1C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1OCc1ccccc1	ZINC000027894608	EE	Annotated	Anodyne	
O[C@H]1C[C@@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000027894614	EE	Annotated	Anodyne	
O[C@H]1C[C@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000027894620	EE	Annotated	Anodyne	
O=C1C[C@@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000027898541	EE	Annotated	Anodyne	
O=C1C[C@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@@H]12	ZINC000027898545	EE	Annotated	Anodyne	
O=C1C[C@@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]12	ZINC000027898551	EE	Annotated	Anodyne	
O=C1C[C@H](O)[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]12	ZINC000027898557	EE	Annotated	Anodyne	
O=C(OCC1=CS(=O)(=O)c2ccccc2C1=O)c1ccccc1	ZINC000027901355	EE	Annotated	Mild	
O=C1c2ccc(Cl)c(Cl)c2C(=O)N1CCCn1cncn1	ZINC000027903108	EE	Annotated	Anodyne	
O=C1C(CN(CCCl)CCCl)=CS(=O)(=O)c2ccccc21	ZINC000027984767	EE	Annotated	Reactive	
CC(=O)NCc1ccc(CN2CCN(c3nccs3)CC2)cc1	ZINC000027991739	EE	Annotated	Anodyne	
CCOC(=O)c1sc2nc3ccc(C(=O)OC)cn3c(=O)c2c1C	ZINC000027994821	EE	Annotated	Anodyne	
CCCCN1C(=O)C(c2ccccn2)(c2ccccn2)NC1=S	ZINC000027996295	EE	Annotated	Anodyne	
O=C(c1cnsn1)c1cc2c(c(Cl)c1Cl)O[C@H](C(=O)O)C2	ZINC000027996987	EE	Annotated	Anodyne	
O=C(c1cnsn1)c1cc2c(c(Cl)c1Cl)O[C@@H](C(=O)O)C2	ZINC000027996994	EE	Annotated	Anodyne	
N=C(N)Nc1nnc(-c2ccccc2I)s1	ZINC000028000580	EE	Annotated	Anodyne	
CN1C(=O)CC[C@@H](Cc2ccc(I)cc2)C1=O	ZINC000028009489	EE	Annotated	Anodyne	
CN1C(=O)CC[C@H](Cc2ccc(I)cc2)C1=O	ZINC000028009494	EE	Annotated	Anodyne	
CNC(=O)N(C)[C@H]1c2cc(C(=O)OC)ccc2Oc2ncccc21	ZINC000028012475	EE	Annotated	Anodyne	
CNC(=O)N(C)[C@@H]1c2cc(C(=O)OC)ccc2Oc2ncccc21	ZINC000028012480	EE	Annotated	Anodyne	
CNc1ccc2cc3ccc(NS(C)(=O)=O)cc3nc2c1CO	ZINC000028012520	EE	Annotated	Bother	
COc1ccc(CN2CCc3c(C)nc4ncnn4c32)cc1OC	ZINC000028012816	EE	Annotated	Anodyne	
COc1ccc(CCN2CCc3c(C)nc4ncnn4c32)cc1OC	ZINC000028016254	EE	Annotated	Anodyne	
CNc1ccc2cc3ccc(N(C)S(C)(=O)=O)cc3nc2c1CO	ZINC000028017284	EE	Annotated	Bother	
O=Cc1ccc(C(=O)OCCCCc2c[nH]c(=S)[nH]c2=O)cc1	ZINC000028019123	EE	Annotated	Anodyne	
Cc1nn(C)c2c1C(c1cccc(F)c1)=NCCN2CCCN(C)C	ZINC000028087386	EE	Annotated	Anodyne	
CN(C)CCCNC(=O)c1ccc2c(n1)N(C)c1ncccc1N2C	ZINC000028089319	EE	Annotated	Anodyne	
CC[C@H](C(=O)OCCc1ccccc1)[C@H](CO)Cc1cncn1C	ZINC000028090969	EE	Annotated	Anodyne	
CN(C)CCCNCc1ccc2c(n1)N(C)c1ncccc1N2C	ZINC000028094697	EE	Annotated	Anodyne	
COC(=O)c1c(C(C)(C)C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	ZINC000028104884	EE	Annotated	Anodyne	
Cc1nn(C)c2c1C(c1ccccc1)=NCCN2CCCN(C)C	ZINC000028105451	EE	Annotated	Anodyne	
CN(C)CCCNCc1ccc2c(n1)N(C)c1cccnc1N2C	ZINC000028109267	EE	Annotated	Anodyne	
COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-]	ZINC000028109441	EE	Annotated	Anodyne	
CCc1c(CO)[nH]c(=O)c(N(C)C)c1C(=O)c1cc(C)cc(C)c1	ZINC000028111393	EE	Annotated	Anodyne	
COc1cccc2c1C=C([N+](=O)[O-])[C@@H]1C2=C2OCOC2=C[C@H]1C(=O)O	ZINC000028115023	EE	Annotated	Anodyne	
COc1cccc2c1C=C([N+](=O)[O-])[C@@H]1C2=C2OCOC2=C[C@@H]1C(=O)O	ZINC000028115030	EE	Annotated	Anodyne	
COc1cccc2c1C=C([N+](=O)[O-])[C@H]1C2=C2OCOC2=C[C@H]1C(=O)O	ZINC000028115037	EE	Annotated	Anodyne	
COc1cccc2c1C=C([N+](=O)[O-])[C@H]1C2=C2OCOC2=C[C@@H]1C(=O)O	ZINC000028115042	EE	Annotated	Anodyne	
CN(C)CCN1C(=O)c2cccc3c2c(cc2nc(N)sc23)C1=O	ZINC000028119146	EE	Annotated	Anodyne	
CN(C)c1ccc(NC(=O)NCCCCCNC(=O)CS)cc1	ZINC000028136486	EE	Annotated	Mild	
COc1ccc([C@@H]2C[C@@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1	ZINC000028137822	EE	Annotated	Clean	
COc1ccc([C@H]2C[C@@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1	ZINC000028137829	EE	Annotated	Clean	
COc1ccc([C@@H]2C[C@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1	ZINC000028137834	EE	Annotated	Clean	
COc1ccc([C@H]2C[C@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1	ZINC000028137839	EE	Annotated	Clean	
C[C@@H]1CN2C(=O)c3c(ncn3C)N(Cc3ccc(Cl)cc3)C2=N1	ZINC000028222532	EE	Annotated	Anodyne	
C[C@H]1CN2C(=O)c3c(ncn3C)N(Cc3ccc(Cl)cc3)C2=N1	ZINC000028222536	EE	Annotated	Anodyne	
Cc1nc2c(n1C)C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1	ZINC000028223340	EE	Annotated	Anodyne	
CCc1nc2c([nH]1)N(Cc1ccc(Cl)cc1)C1=NCCN1C2=O	ZINC000028223350	EE	Annotated	Anodyne	
O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1[C@@H]3n1cccc1	ZINC000028225415	EE	Annotated	Anodyne	
O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1[C@H]3n1cccc1	ZINC000028225421	EE	Annotated	Anodyne	
C[C@@H](/N=c1\c(O)c(O)\c1=N/CCc1ccc(C#N)cc1)C(C)(C)C	ZINC000028227487	EE	Annotated	Mild	
C[C@H](/N=c1\c(O)c(O)\c1=N/CCc1ccc(C#N)cc1)C(C)(C)C	ZINC000028227490	EE	Annotated	Mild	
Nc1cc2c3c(cc(N)cc3c1)C(=O)N(CCN1CCCCC1)C2=O	ZINC000028228122	EE	Annotated	Anodyne	
COc1cc2nc([S@@](=O)Cc3ccccc3N)[nH]c2cc1OC	ZINC000028229842	EE	Annotated	Anodyne	
COc1cc2nc([S@](=O)Cc3ccccc3N)[nH]c2cc1OC	ZINC000028229846	EE	Annotated	Anodyne	
Cc1cc(I)cc(CNCCCN(C)C)c1O	ZINC000028242688	EE	Annotated	Clean	
CCOC(=O)c1cnc2n(c1=O)CCCC/C2=N\Nc1ccccc1	ZINC000028251738	EE	Annotated	Mild	
COc1cc2c(cc1OC)C(c1cccc(N)c1)=NN(C)C(=O)C2	ZINC000028254700	EE	Annotated	Anodyne	
CCOC(=O)C1=CNC2=C(/C=N/c3ccccc3)C[C@@H](C)N2C1=O	ZINC000028255399	EE	Annotated	Mild	
CCOC(=O)C1=CNC2=C(/C=N/c3ccccc3)C[C@H](C)N2C1=O	ZINC000028255405	EE	Annotated	Mild	
COc1cc2c(cc1OC)C(c1ccccc1)=NN(C(C)=O)C(=O)C2	ZINC000028255421	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NNC(=O)C2	ZINC000028255935	EE	Annotated	Bother	
COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NNC(=O)C2	ZINC000028258191	EE	Annotated	Bother	
CCOc1ccc(N(CC(=O)O)C(=O)[C@@H](C)CS)cc1OCC	ZINC000028259906	EE	Annotated	Mild	
CCOc1ccc(N(CC(=O)O)C(=O)[C@H](C)CS)cc1OCC	ZINC000028259911	EE	Annotated	Mild	
COc1ccc(N(C(=O)[C@@H](C)CS)[C@@H](C)C(=O)O)cc1OC	ZINC000028263305	EE	Annotated	Mild	
COc1ccc(N(C(=O)[C@@H](C)CS)[C@H](C)C(=O)O)cc1OC	ZINC000028263310	EE	Annotated	Mild	
COc1ccc(N(C(=O)[C@H](C)CS)[C@@H](C)C(=O)O)cc1OC	ZINC000028263313	EE	Annotated	Mild	
COc1ccc(N(C(=O)[C@H](C)CS)[C@H](C)C(=O)O)cc1OC	ZINC000028263318	EE	Annotated	Mild	
N=C(N)c1ccc(N2CCC3(CCN(CCC(=O)O)CC3)CC2)cc1	ZINC000028265603	EE	Annotated	Anodyne	
COc1ccc(N(CC2CCCC2)C(=O)NC2=NC(=O)CS2)cn1	ZINC000028330934	EE	Annotated	Anodyne	
CN(C)CCN1C(=O)c2cccc3cc4nc(N)sc4c(c23)C1=O	ZINC000028342416	EE	Annotated	Anodyne	
CNC1=CC(=O)c2c(OC)cc(C[C@@H]3CCOC(C)(C)O3)cc2C1=O	ZINC000028342771	EE	Annotated	Mild	
O=C(O)C[C@H](c1c[nH]cn1)N(Cc1ncn[nH]1)CC1CCCCC1	ZINC000028345098	EE	Annotated	Anodyne	
O=C(O)C[C@@H](c1c[nH]cn1)N(Cc1ncn[nH]1)CC1CCCCC1	ZINC000028345105	EE	Annotated	Anodyne	
O=C1c2[nH]ccc(=O)c2C(=O)c2nccc(-c3ccccc3[N+](=O)[O-])c21	ZINC000028360273	EE	Annotated	Clean	
CC[C@@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(OC)C2=O	ZINC000028366691	EE	Annotated	Mild	
CC[C@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(OC)C2=O	ZINC000028366697	EE	Annotated	Mild	
Cn1nc(-c2ccc(C(N)=O)c(N)c2)s/c1=N\C1CCCCC1	ZINC000028385212	EE	Annotated	Anodyne	
COc1ncc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cn1	ZINC000028385419	EE	Annotated	Anodyne	
COc1ncc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cn1	ZINC000028386730	EE	Annotated	Anodyne	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc2c(c1)OCO2	ZINC000028457986	EE	Annotated	Anodyne	
CC1=C(CCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O	ZINC000028461728	EE	Annotated	Mild	
COc1cc(C2=NN[C@@H](c3ccc(F)cc3)[C@@H]2O)cc(OC)c1OC	ZINC000028462232	EE	Annotated	Anodyne	
COc1cc(C2=NN[C@H](c3ccc(F)cc3)[C@@H]2O)cc(OC)c1OC	ZINC000028462235	EE	Annotated	Anodyne	
COc1cc(C2=NN[C@@H](c3ccc(F)cc3)[C@H]2O)cc(OC)c1OC	ZINC000028462238	EE	Annotated	Anodyne	
COc1cc(C2=NN[C@H](c3ccc(F)cc3)[C@H]2O)cc(OC)c1OC	ZINC000028462240	EE	Annotated	Anodyne	
CCOC(=O)C[C@@H](C)n1cc(C(=O)OC)c(CC)c1CC(=O)OC	ZINC000028465851	EE	Annotated	Anodyne	
CCOC(=O)C[C@H](C)n1cc(C(=O)OC)c(CC)c1CC(=O)OC	ZINC000028465855	EE	Annotated	Anodyne	
O=C1N=C(O)C2(CCN(CC[C@@H]3CC(=O)c4ccccc4C3)CC2)N1	ZINC000028468529	EE	Annotated	Anodyne	
O=C1N=C(O)C2(CCN(CC[C@H]3CC(=O)c4ccccc4C3)CC2)N1	ZINC000028468533	EE	Annotated	Anodyne	
O=C(O)CS[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)O	ZINC000028473519	EE	Annotated	Anodyne	
O=C(O)CS[C@H](CC(=O)c1ccc(Br)cc1)C(=O)O	ZINC000028473522	EE	Annotated	Anodyne	
COc1ccc(-c2ccc(=O)n(CCCCCCN)n2)cc1OC	ZINC000028521443	EE	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc(N3CC(C)=C(C)CO3)cc2)C(=O)O1	ZINC000028523510	EE	Annotated	Anodyne	
O=C1[C@@H]2Cc3ccccc3CN2C(=S)N1CCN1CCCCC1	ZINC000028523915	EE	Annotated	Anodyne	
CC[C@@H](O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1	ZINC000028524066	EE	Annotated	Mild	
CC[C@H](O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1	ZINC000028524067	EE	Annotated	Mild	
CC(=O)NCn1cc(-c2ccc(-c3sccc3CO)cc2)c(=O)o1	ZINC000028524436	EE	Annotated	Anodyne	
Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1	ZINC000028524777	EE	Annotated	Mild	
NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1	ZINC000028525044	EE	Annotated	Mild	
COc1cc2cc[n+](C)c3c2c(c1OC)[C@H](Br)OC3=O	ZINC000028525363	EE	Annotated	Reactive	
COc1cc2cc[n+](C)c3c2c(c1OC)[C@@H](Br)OC3=O	ZINC000028525364	EE	Annotated	Reactive	
CN1C(=O)[C@H](Cc2c[nH]c3c(Br)cccc23)NC1=S	ZINC000028526221	EE	Annotated	Anodyne	
CN1C(=O)[C@@H](Cc2c[nH]c3c(Br)cccc23)NC1=S	ZINC000028526222	EE	Annotated	Anodyne	
COC(=O)[C@@H](CCSC)/N=C1/C(=O)c2ccccc2C(O)=C1O	ZINC000028529657	EE	Annotated	Mild	
COC(=O)[C@H](CCSC)/N=C1/C(=O)c2ccccc2C(O)=C1O	ZINC000028529658	EE	Annotated	Mild	
COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCOCC1)N2	ZINC000028529808	EE	Annotated	Anodyne	
CCCCO[C@@H]1Oc2ccc([C@@H](O)Cn3ccnc3)cc2N(C)C1=O	ZINC000028530783	EE	Annotated	Anodyne	
CCCCO[C@H]1Oc2ccc([C@@H](O)Cn3ccnc3)cc2N(C)C1=O	ZINC000028530785	EE	Annotated	Anodyne	
CCCCO[C@@H]1Oc2ccc([C@H](O)Cn3ccnc3)cc2N(C)C1=O	ZINC000028530787	EE	Annotated	Anodyne	
CCCCO[C@H]1Oc2ccc([C@H](O)Cn3ccnc3)cc2N(C)C1=O	ZINC000028530789	EE	Annotated	Anodyne	
Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)c(Cl)c1	ZINC000028563359	EE	Annotated	Anodyne	
CO[C@@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2	ZINC000028563566	EE	Annotated	Mild	
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2	ZINC000028563568	EE	Annotated	Mild	
CO[C@@]1(C#C[C@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2	ZINC000028563570	EE	Annotated	Mild	
CO[C@]1(C#C[C@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2	ZINC000028563572	EE	Annotated	Mild	
Cc1n[nH]c2sc(C(N)=O)c(NC(=O)COc3ccccc3)c12	ZINC000028565173	EE	Annotated	Anodyne	
Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc1Cl	ZINC000028566558	EE	Annotated	Anodyne	
COC(=O)C[C@@]1([C@H](O)/C=C(\C)CCC=C(C)C)C[C@H](O)C=CC1=O	ZINC000028566905	EE	Annotated	Mild	
COc1cc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc(OC)c1OC	ZINC000028567559	EE	Annotated	Anodyne	
O=C(O)CCCc1nc(CCCc2ccc3c(n2)NCCC3)no1	ZINC000028568662	EE	Annotated	Anodyne	
CCOn1c(C)c2c(C)nnc(NNCc3cnn(CC)c3)c2c1C	ZINC000028569453	EE	Annotated	Anodyne	
COCCN1CCn2cc(C(=O)O[C@@H](C)C(C)(C)C)c(C)c2C1=O	ZINC000028569667	EE	Annotated	Anodyne	
COCCN1CCn2cc(C(=O)O[C@H](C)C(C)(C)C)c(C)c2C1=O	ZINC000028569668	EE	Annotated	Anodyne	
CN(C)CCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21	ZINC000028569965	EE	Annotated	Anodyne	
O=CN(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O	ZINC000028572271	EE	Annotated	Anodyne	
O=CN(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O	ZINC000028572272	EE	Annotated	Anodyne	
O/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/O)cc2)cc1	ZINC000028572652	EE	Annotated	Mild	
Cc1cnc(SCCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)nc1	ZINC000028636277	EE	Annotated	Clean	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1[C@@H](O)C3	ZINC000028638512	EE	Annotated	Mild	in-vitro biogenic
NC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1	ZINC000028641686	EE	Annotated	Mild	
Cc1ccc2oc3nc(C)c(C(=O)CC(=O)C(=O)O)cc3c(=O)c2c1	ZINC000028645828	EE	Annotated	Bother	
CC(=O)Nc1ccc(/C=C\c2ccc3c(c2)no[n+]3[O-])cc1[N+](=O)[O-]	ZINC000028648461	EE	Annotated	Bother	
COc1ccc([C@H]2O[C@@H](CO)C[C@]2(O)c2ccc(OC)cc2)cc1	ZINC000028648845	EE	Annotated	Anodyne	
C[C@@H](N)Cc1c[nH]c2c(O)c3c(c(O)c12)C(=O)c1ccccc1C3=O	ZINC000028649295	EE	Annotated	Clean	
C[C@H](N)Cc1c[nH]c2c(O)c3c(c(O)c12)C(=O)c1ccccc1C3=O	ZINC000028649299	EE	Annotated	Clean	
[O-][n+]1nc2c(Br)cnn2c2cc(Br)ccc21	ZINC000028649490	EE	Annotated	Anodyne	
CCOc1ccc2nnc3c(I)cnn3c2c1	ZINC000028649522	EE	Annotated	Anodyne	
O=C(/C(O)=C/c1cc(CCc2ccccc2)ncn1)N1CCOCC1	ZINC000028649581	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@@H](O)[C@H]1C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000028651474	EE	Annotated	Mild	
O=C1c2cnncc2C(=O)c2nc3cc(C(F)(F)F)ccc3nc21	ZINC000028651648	EE	Annotated	Clean	
O=C1c2cnncc2C(=O)c2nc3cc(OC(F)(F)F)ccc3nc21	ZINC000028651667	EE	Annotated	Clean	
C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1CO2	ZINC000028652532	EE	Annotated	Clean	in-vitro
CSc1nc(CCO)cc(N2CCN(c3ccc(F)cc3)CC2)n1	ZINC000028653419	EE	Annotated	Anodyne	
CSc1nc(CCO)cc(N2CCN(c3ccccc3)CC2)n1	ZINC000028653426	EE	Annotated	Anodyne	
O=C(CCCN1C(=O)c2ccccc2C1=O)N/N=C\C1=CCCC1	ZINC000028654799	EE	Annotated	Reactive	
O=c1c2ccc(Cl)cc2[nH]c2c(O)nn(Cc3ccoc3)c(=O)c12	ZINC000028655947	EE	Annotated	Bother	
CCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O	ZINC000028656166	EE	Annotated	Mild	
COc1ccc(NS(=O)(=O)c2ccc3c(ccn3C)c2)c(OC)n1	ZINC000028702607	EE	Annotated	Anodyne	
CCNC(=S)N/N=C(\c1cccc([N+](=O)[O-])c1)c1ccccn1	ZINC000028703770	EE	Annotated	Mild	
C=CCNC(=S)N/N=C(\c1cccc([N+](=O)[O-])c1)c1ccccn1	ZINC000028703773	EE	Annotated	Mild	
Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3Cc1ccccc1	ZINC000028704656	EE	Annotated	Anodyne	
Cc1ccc(Cn2cc(C(=O)O)c(=O)c3ccc4c(nnn4C)c32)cc1	ZINC000028704658	EE	Annotated	Anodyne	
Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3CCc1ccccc1	ZINC000028704661	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1	ZINC000028705933	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1C=O	ZINC000028708335	EE	Annotated	Mild	
O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCn3cnc1c32	ZINC000028710319	EE	Annotated	Mild	
COc1cc(OC)c2c(=O)cc(C3(OC)C=CC(=O)C=C3)oc2c1	ZINC000028710336	EE	Annotated	Mild	
NC(=O)c1[nH]c2ccc(F)c(F)c2c1S(=O)(=O)c1ccccc1	ZINC000028711502	EE	Annotated	Anodyne	
CC1(C)CCC[C@@]2(C)O[C@@]12/C=C/c1cc(S(C)(=O)=O)nc(N)n1	ZINC000028712574	EE	Annotated	Anodyne	
CC1(C)CCC[C@]2(C)O[C@]12/C=C/c1cc(S(C)(=O)=O)nc(N)n1	ZINC000028712575	EE	Annotated	Anodyne	
C=CC(=O)N(C[C@@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1)C(C)C	ZINC000028713211	EE	Annotated	Bother	
C=CC(=O)N(C[C@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1)C(C)C	ZINC000028713212	EE	Annotated	Bother	
O=C1CO[C@@H](COc2ccc([N+](=O)[O-])cc2)CN1c1ccccc1	ZINC000028714047	EE	Annotated	Bother	
O=C1CO[C@H](COc2ccc([N+](=O)[O-])cc2)CN1c1ccccc1	ZINC000028714048	EE	Annotated	Bother	
N#C[C@@H]1C[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C[C@@H]1O)OCO5	ZINC000028766718	EE	Annotated	Mild	
COc1ccc2c(c1)c(OC(C)C)c(/C(O)=N/c1nn[nH]n1)n2C	ZINC000028767005	EE	Annotated	Mild	
CCC(=O)Nc1ccc(OC[C@@H](O)[C@@H](C)NC(C)C)c([N+](=O)[O-])c1	ZINC000028768376	EE	Annotated	Bother	
CCC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)c([N+](=O)[O-])c1	ZINC000028768378	EE	Annotated	Bother	
CCC(=O)Nc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)c([N+](=O)[O-])c1	ZINC000028768380	EE	Annotated	Bother	
CCC(=O)Nc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c([N+](=O)[O-])c1	ZINC000028768381	EE	Annotated	Bother	
COC(=O)CCc1c(O)nc(C)c2c(OC)c(OC)c(OC)cc12	ZINC000028769435	EE	Annotated	Anodyne	
CC[C@H]1C(=O)N2C=CS[C@H]2N(Cc2cc(OC)cc(OC)c2)C1=O	ZINC000028769673	EE	Annotated	Anodyne	
CC[C@@H]1C(=O)N2C=CS[C@H]2N(Cc2cc(OC)cc(OC)c2)C1=O	ZINC000028769674	EE	Annotated	Anodyne	
CC[C@H]1C(=O)N2C=CS[C@@H]2N(Cc2cc(OC)cc(OC)c2)C1=O	ZINC000028769676	EE	Annotated	Anodyne	
CC[C@@H]1C(=O)N2C=CS[C@@H]2N(Cc2cc(OC)cc(OC)c2)C1=O	ZINC000028769677	EE	Annotated	Anodyne	
CC(=O)c1cc2c(s1)[C@@H](NC(=O)c1cccnc1)[C@H](O)C(C)(C)O2	ZINC000028771071	EE	Annotated	Anodyne	
CC(C)Nc1nc(N2CCNCC2)nc(Cl)c1Br	ZINC000028771601	EE	Annotated	Anodyne	
C=CC(=O)Oc1ccc([C@H]2[C@@H](OC(=O)C=C)C(=O)N2SC)cc1	ZINC000028816442	EE	Annotated	Anodyne	
C=CC(=O)Oc1ccc([C@@H]2[C@@H](OC(=O)C=C)C(=O)N2SC)cc1	ZINC000028816444	EE	Annotated	Anodyne	
C=CC(=O)Oc1ccc([C@H]2[C@H](OC(=O)C=C)C(=O)N2SC)cc1	ZINC000028816446	EE	Annotated	Anodyne	
C=CC(=O)Oc1ccc([C@@H]2[C@H](OC(=O)C=C)C(=O)N2SC)cc1	ZINC000028816448	EE	Annotated	Anodyne	
COCCNC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)c1C	ZINC000028817266	EE	Annotated	Anodyne	
COCCNC(=O)c1[nH]c(C)c(C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3)c1C	ZINC000028817267	EE	Annotated	Anodyne	
O=C1O[C@@H](CNc2ccon2)CN1c1ccc(-c2cn[nH]n2)c(F)c1	ZINC000028818895	EE	Annotated	Anodyne	
CN(C)C1(CNCC=C2CCOCC2)COc2ccccc2OC1	ZINC000028821276	EE	Annotated	Anodyne	
CN(C)C1(CNCCC2CCC(O)CC2)COc2ccccc2OC1	ZINC000028821280	EE	Annotated	Anodyne	
Cc1nc(NCc2cccnc2)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821416	EE	Annotated	Bother	
Cc1nc(NCc2ccccn2)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821425	EE	Annotated	Bother	
Cc1nc(NC2CCSCC2)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821469	EE	Annotated	Bother	
Cc1nc(NC[C@@H]2CCCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821471	EE	Annotated	Bother	
Cc1nc(NC[C@H]2CCCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821472	EE	Annotated	Bother	
Cc1nc(NC[C@@H]2OCCC[C@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821473	EE	Annotated	Bother	
Cc1nc(N[C@H]2CCCO[C@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821489	EE	Annotated	Bother	
Cc1nc(N[C@H]2CCCO[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821490	EE	Annotated	Bother	
Cc1nc(N[C@@H]2CCCO[C@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821491	EE	Annotated	Bother	
Cc1nc(N[C@@H]2CCCO[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821492	EE	Annotated	Bother	
Cc1nc(NC[C@H]2OCC[C@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821500	EE	Annotated	Bother	
Cc1nc(NC[C@H]2OCC[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821501	EE	Annotated	Bother	
Cc1nc(NC[C@@H]2OCC[C@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821502	EE	Annotated	Bother	
Cc1nc(NC[C@@H]2OCC[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821503	EE	Annotated	Bother	
Cc1nc(N[C@H]2CCOC[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-]	ZINC000028821508	EE	Annotated	Bother	
N#CCCCn1c(Cn2c(=O)[nH]c3ccncc32)nc2ccccc21	ZINC000028821616	EE	Annotated	Mild	
O=C(Nc1ccc(Cl)cc1)c1nnnn1CCc1ccncc1	ZINC000028822084	EE	Annotated	Anodyne	
COc1ccc(Cl)cc1-c1cc(N(C)C)c(C(=O)N=C(N)N)o1	ZINC000028822461	EE	Annotated	Mild	
N[C@H](C(=O)N1CCc2ccccc21)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	ZINC000028824962	EE	Annotated	Anodyne	
NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccccn1	ZINC000028825930	EE	Annotated	Anodyne	
Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	ZINC000028826107	EE	Annotated	Anodyne	
CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1cccc(F)c1)CC2	ZINC000028826610	EE	Annotated	Anodyne	
O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000028827444	EE	Annotated	Anodyne	
Cc1ccc2c(c1)[n+]([O-])c(C(=O)c1ccco1)c(C(F)(F)F)[n+]2[O-]	ZINC000028861821	EE	Annotated	Anodyne	
O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	ZINC000028861824	EE	Annotated	Anodyne	
O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	ZINC000028864020	EE	Annotated	Anodyne	
O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000028864021	EE	Annotated	Anodyne	
O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	ZINC000028864023	EE	Annotated	Anodyne	
O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O	ZINC000028864025	EE	Annotated	Anodyne	
COC1=CC(=O)c2c(COc3ccc(N)cc3)c(C)n(C)c2C1=O	ZINC000028864293	EE	Annotated	Mild	
CCCN(CCC)CCNc1n[n+](=O)c2ccc(Cl)cc2n1O	ZINC000028867030	EE	Annotated	Anodyne	 
CCCN(CCC)CCNc1n[n+](=O)c2ccc(C(C)C)cc2n1O	ZINC000028867113	EE	Annotated	Anodyne	 
COc1c(C)c2c(c(O)c1CC[C@@H](C)CCC(=O)NO)C(=O)OC2	ZINC000028870032	EE	Annotated	Bother	
COc1c(C)c2c(c(O)c1CC[C@H](C)CCC(=O)NO)C(=O)OC2	ZINC000028870035	EE	Annotated	Bother	
NNC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1	ZINC000028870622	EE	Annotated	Reactive	
N#Cc1c(N)nc(N2CCSCC2)c(C#N)c1-c1ccc(O)cc1	ZINC000028875598	EE	Annotated	Mild	
CN(C)CCN1C(=O)c2cccc3cc4nc(O)sc4c(c23)C1=O	ZINC000028876740	EE	Annotated	Anodyne	
COc1ccc([C@H]2CC(=O)CCC23C(=O)OC(C)(C)OC3=O)cc1	ZINC000028893285	EE	Annotated	Anodyne	
CN(C)CCN(C)C(=O)c1cc2c(s1)C(=O)c1sccc1C2=O	ZINC000028893891	EE	Annotated	Clean	
COc1cc(O)c2c(c1C)C(=O)N(c1cccc(CC(=O)O)c1)C2	ZINC000028950816	EE	Annotated	Clean	
C=CCNC(=O)C(C)(C)N(Cc1ccncc1)C(=O)c1cccnc1	ZINC000028953361	EE	Annotated	Mild	
Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(F)ccc21	ZINC000028954995	EE	Annotated	Clean	
N#Cc1ccc2c(c1)CC[C@H]2N1C[C@H](N)[C@H](C(=O)[C@@H]2CCC[C@H]2C#N)C1	ZINC000028955123	EE	Annotated	Mild	
N#Cc1ccc2c(c1)CC[C@@H]2N1C[C@H](N)[C@H](C(=O)[C@@H]2CCC[C@H]2C#N)C1	ZINC000028955125	EE	Annotated	Mild	
N#C[C@@H]1CCC[C@H]1C(=O)[C@@H]1CN([C@@H]2CCOc3ccccc32)C[C@@H]1N	ZINC000028955127	EE	Annotated	Mild	
N#C[C@@H]1CCC[C@H]1C(=O)[C@@H]1CN([C@H]2CCOc3ccccc32)C[C@@H]1N	ZINC000028955130	EE	Annotated	Mild	
Cc1cc(CN2C[C@H](N)[C@H](C(=O)[C@@H]3CCC[C@H]3C#N)C2)ccc1C#N	ZINC000028955145	EE	Annotated	Mild	
Cc1cc(CN2C[C@H](N)[C@H](C(=O)[C@H]3CCC[C@H]3C#N)C2)ccc1C#N	ZINC000028955148	EE	Annotated	Mild	
CN1CCN(c2ccc([N+](=O)[O-])c(NCCn3cccc3)c2)CC1	ZINC000028955598	EE	Annotated	Bother	
COC(=O)c1ccc(N2CCN(C)CC2)cc1NCc1ccco1	ZINC000028955648	EE	Annotated	Anodyne	
CCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1	ZINC000028957760	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000028972758	EE	Annotated	Mild	in-vitro biogenic
C[C@@H]1CN2C[C@H]3CC[C@]4(O)CC(=O)C5=C4[C@@]4(CC5)C(=O)[C@@H]1C[C@@H]2[C@@]34C	ZINC000028972993	EE	Annotated	Mild	
C[C@@H]1CN2C[C@H]3CC[C@@]4(O)CC(=O)C5=C4[C@@]4(CC5)C(=O)[C@@H]1C[C@@H]2[C@@]34C	ZINC000028973008	EE	Annotated	Mild	
COc1cc(OC)c2c(O)c3c(c(OC(C)=O)c2c1)C[C@](C)(O)OC3	ZINC000028973855	EE	Annotated	Anodyne	
COc1cccc2c1C(=O)c1c(OCCN(C)C)cccc1C2=O	ZINC000029038301	EE	Annotated	Clean	
CC(=O)O[C@H]1O[C@@H]2C=C(C)[C@H]3C[C@@H]2[C@@]13[C@@H](OC(C)=O)C(=O)C=C(C)C	ZINC000029041964	EE	Annotated	Mild	
CC(=O)O[C@H](C(=O)C=C(C)C)[C@]12[C@@H](OC(C)=O)O[C@@H]3C=C(C)[C@H]1C[C@@H]32	ZINC000029041966	EE	Annotated	Mild	
CC1(C)C[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3	ZINC000029042244	EE	Annotated	Anodyne	
O=C1O[C@@H](Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21	ZINC000029043671	EE	Annotated	Anodyne	
O=C1O[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21	ZINC000029043673	EE	Annotated	Anodyne	
CCS(=O)(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1	ZINC000029043952	EE	Annotated	Bother	
Cn1c(C#N)ccc1S(=O)(=O)NCc1c(F)cccc1Cl	ZINC000029046362	EE	Annotated	Mild	
C=CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN	ZINC000029046886	EE	Annotated	Mild	
C=C(F)CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN	ZINC000029047457	EE	Annotated	Mild	
NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccc2c(c1)OCO2	ZINC000029047744	EE	Annotated	Anodyne	
CCOc1ccccc1CNC(=O)c1nc(C(C)(C)C)[nH]c(=O)c1O	ZINC000029048177	EE	Annotated	Anodyne	
CC(C)(C)c1nc(C(=O)NCc2cccc3cc[nH]c23)c(O)c(=O)[nH]1	ZINC000029048179	EE	Annotated	Anodyne	
O=C(c1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	ZINC000029057484	EE	Annotated	Anodyne	
CCOc1ccc2c(c1)n1ncc(C(=O)c3cccs3)c1n[n+]2[O-]	ZINC000029057642	EE	Annotated	Anodyne	
O=C(c1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	ZINC000029057790	EE	Annotated	Anodyne	
O=C(NO)c1ccc(OCCNC(=O)c2cc3ccccc3o2)cc1	ZINC000029070066	EE	Annotated	Anodyne	
CC1(C)[C@H]2C[C@@H]3Cc4c(O)c(C=O)c(O)c(C=O)c4O[C@]3(CO)[C@@H]1C2	ZINC000029123752	EE	Annotated	Anodyne	
Cc1cc(C2=NNC(=O)[C@@H](C)c3cc4c(cc32)OCCO4)ccc1N	ZINC000029123858	EE	Annotated	Anodyne	
Cc1cc(C2=NNC(=O)[C@H](C)c3cc4c(cc32)OCCO4)ccc1N	ZINC000029123860	EE	Annotated	Anodyne	
Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N	ZINC000029123993	EE	Annotated	Anodyne	
O=C1C(NCCc2ccc3c(c2)OCO3)=CC2=NCCc3c[nH]c1c32	ZINC000029124219	EE	Annotated	Mild	
COc1ccc(CNC2=CC3=NCCc4c[nH]c(c43)C2=O)cc1OC	ZINC000029124329	EE	Annotated	Mild	
CCN(CC)CCN1C(=O)C(c2ccco2)=C(c2cccn2C)C1=O	ZINC000029124540	EE	Annotated	Anodyne	
c1ccc2c(c1)ccc1ccc([C@H]3CNCCNCCNCCN3)cc12	ZINC000029126409	EE	Annotated	Bother	
c1ccc2c(c1)ccc1ccc([C@@H]3CNCCNCCNCCN3)cc12	ZINC000029126410	EE	Annotated	Bother	
C[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@H]12	ZINC000029126840	EE	Annotated	Anodyne	
C[C@@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@@H]12	ZINC000029126841	EE	Annotated	Anodyne	
C[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@H]12	ZINC000029126879	EE	Annotated	Mild	
C[C@@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@@H]12	ZINC000029126880	EE	Annotated	Mild	
O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12	ZINC000029127456	EE	Annotated	Bother	
O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12	ZINC000029127457	EE	Annotated	Bother	
O=C(/C=C/c1ccco1)Nc1ccc(N2CCOCC2)c(C(=O)O)c1	ZINC000029128436	EE	Annotated	Anodyne	
O=C(/C=C/c1ccco1)Nc1ccc(N2CCOCC2)c(CO)c1	ZINC000029128751	EE	Annotated	Anodyne	
O=C(CCc1ccco1)Nc1ccc(N2CCOCC2)c(C(=O)O)c1	ZINC000029128850	EE	Annotated	Anodyne	
c1cc2c(cc1NC1=NCCN1)Cc1cc(NC3=NCCN3)ccc1-2	ZINC000029132856	EE	Annotated	Anodyne	
CCCCN[C@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000029134717	EE	Annotated	Mild	
CCCCN[C@@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000029134719	EE	Annotated	Mild	
CCCCN[C@H]1C2=C(OC(C)(C)[C@H]1O)C(=O)c1ccccc1C2=O	ZINC000029134721	EE	Annotated	Mild	
CCCCN[C@@H]1C2=C(OC(C)(C)[C@H]1O)C(=O)c1ccccc1C2=O	ZINC000029134723	EE	Annotated	Mild	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](O)[C@@H]1Br	ZINC000029135434	EE	Annotated	Reactive	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](O)[C@@H]1Br	ZINC000029135436	EE	Annotated	Reactive	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](O)[C@H]1Br	ZINC000029135446	EE	Annotated	Reactive	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](O)[C@H]1Br	ZINC000029135451	EE	Annotated	Reactive	
CC(=O)N1C[C@H]2CC[C@@](C)(C1)c1ccc(OP(=O)(O)O)cc12	ZINC000029204916	EE	Annotated	Anodyne	
CC(=O)N1C[C@@H]2CC[C@](C)(C1)c1ccc(OP(=O)(O)O)cc12	ZINC000029204920	EE	Annotated	Anodyne	
CC1(C)CN1P(=O)(OCCn1ccnc1[N+](=O)[O-])N1CC1(C)C	ZINC000029205253	EE	Annotated	Bother	
c1ccc2c(c1)O[C@H](N1CCOCC1)c1cnc(N3CCCC3)nc1-2	ZINC000029206273	EE	Annotated	Anodyne	
c1ccc2c(c1)O[C@@H](N1CCOCC1)c1cnc(N3CCCC3)nc1-2	ZINC000029206276	EE	Annotated	Anodyne	
c1ccc2c(c1)O[C@@H](N1CCCC1)c1cnc(N3CCOCC3)nc1-2	ZINC000029208341	EE	Annotated	Anodyne	
c1ccc2c(c1)O[C@H](N1CCCC1)c1cnc(N3CCOCC3)nc1-2	ZINC000029208345	EE	Annotated	Anodyne	
CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CCl	ZINC000029212625	EE	Annotated	Reactive	
CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CC1CC1	ZINC000029212630	EE	Annotated	Anodyne	
CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)N1CCCC1	ZINC000029216351	EE	Annotated	Anodyne	
COc1c(Cl)c(OC)c(CN)c(O)c1I	ZINC000029216411	EE	Annotated	Clean	
CC[C@H]1CN2CCc3cc4c(cc3[C@@H]2C[C@]12CNC(=O)O2)OCO4	ZINC000029222099	EE	Annotated	Anodyne	
CCCCCC#C[C@]1(C)O[C@@H]2OC(=O)N(C(=O)CCl)[C@@H]2CC1=O	ZINC000029230600	EE	Annotated	Reactive	
CCCCCC#C[C@@]1(C)O[C@@H]2OC(=O)N(C(=O)CCl)[C@@H]2C[C@H]1O	ZINC000029231570	EE	Annotated	Reactive	
CCCCCC#C[C@@]1(C)O[C@@H]2OC(=O)N(C(=O)CCl)[C@@H]2C[C@@H]1O	ZINC000029234576	EE	Annotated	Reactive	
CCCCCC#C[C@@]1(C)O[C@@H]2OC(=O)N(C(=O)CCl)[C@@H]2CC1=O	ZINC000029234699	EE	Annotated	Reactive	
CCCCNC(=O)CCCOc1cc([C@@H]2CNC(=O)C2)ccc1OC	ZINC000029240399	EE	Annotated	Anodyne	
CCCCNC(=O)CCCOc1cc([C@H]2CNC(=O)C2)ccc1OC	ZINC000029240407	EE	Annotated	Anodyne	
CC(C)(C)C(=O)CN1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21	ZINC000029247234	EE	Annotated	Bother	
CC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)NO)Sc2ccccc21	ZINC000029247241	EE	Annotated	Bother	
O=C(Nc1nnn[nH]1)c1cc(Cl)cc(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000029313244	EE	Annotated	Bother	
O=[P@@]1(N(CCCl)CCCl)OCC[C@@H](O)N1CCCl	ZINC000029318969	EE	Annotated	Reactive	 
O=[P@@]1(N(CCCl)CCCl)OCC[C@H](O)N1CCCl	ZINC000029318974	EE	Annotated	Reactive	 
O=[P@]1(N(CCCl)CCCl)OCC[C@@H](O)N1CCCl	ZINC000029318979	EE	Annotated	Reactive	 
O=[P@]1(N(CCCl)CCCl)OCC[C@H](O)N1CCCl	ZINC000029318984	EE	Annotated	Reactive	 
Cc1nc(C)n(-c2cc(C)c3[nH]c(=O)ccc3c2)c1S(C)(=O)=O	ZINC000029322501	EE	Annotated	Anodyne	
Nc1ccc2c3c1sc1ccc(O)cc1c3nn2CCNCCO	ZINC000029326499	EE	Annotated	Bother	
COC(=O)/C=C/C1=CN2C(=O)c3cc(OC)c(OC)cc3N=C[C@@H]2C1	ZINC000029330902	EE	Annotated	Anodyne	
Cn1cc(C(=O)CN2CCOCC2)cc1C(=O)c1cccc(Cl)c1	ZINC000029332239	EE	Annotated	Anodyne	
O=C(CN1CCOCC1)c1c[nH]c(C(=O)c2ccc(Cl)cc2)c1	ZINC000029344451	EE	Annotated	Anodyne	
C1CNC([C@@H]2CN(C(C3CC3)C3CC3)CCN2C(C2CC2)C2CC2)=N1	ZINC000029346001	EE	Annotated	Anodyne	
C1CNC([C@H]2CN(C(C3CC3)C3CC3)CCN2C(C2CC2)C2CC2)=N1	ZINC000029346005	EE	Annotated	Anodyne	
COc1ccc(C(=O)Oc2cccc3c2C(=O)C=C(N2CC2)C3=O)cc1	ZINC000029392504	EE	Annotated	Mild	
Cc1nn(C)c(NC(=O)CN2CCCC2)c1C(=O)c1ccccc1F	ZINC000029392907	EE	Annotated	Anodyne	
CNC(=O)OCc1cc2c(cc1[N+](=O)[O-])N[C@H](CNC(C)C)CC2	ZINC000029395959	EE	Annotated	Bother	
CNC(=O)OCc1cc2c(cc1[N+](=O)[O-])N[C@@H](CNC(C)C)CC2	ZINC000029395962	EE	Annotated	Bother	
Cc1cc(CO)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1	ZINC000029396020	EE	Annotated	Anodyne	
Cc1cc(CO)cc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)n1	ZINC000029401526	EE	Annotated	Anodyne	
O=S(=O)(c1ccc(Cl)cc1)n1cnc2c(S)ncnc21	ZINC000029404678	EE	Annotated	Anodyne	
O=C1c2cccc(Cl)c2C(=O)c2c(NCCNCCO)cccc21	ZINC000029407243	EE	Annotated	Clean	
C=CCn1ncc2c(Br)nc(Cc3ccccc3)n2c1=O	ZINC000029408093	EE	Annotated	Mild	
CCCc1nc(Br)c2c(Br)nnc(O)n12	ZINC000029413306	EE	Annotated	Anodyne	
CC(C)(C)CC(=O)Nc1ccc(OC(=O)NN2CCOCC2)cc1	ZINC000029463793	EE	Annotated	Anodyne	
COc1cc([C@@H](O)c2ncc([N+](=O)[O-])n2C)c(O)c(C(C)(C)C)c1	ZINC000029471605	EE	Annotated	Bother	
COc1cc([C@H](O)c2ncc([N+](=O)[O-])n2C)c(O)c(C(C)(C)C)c1	ZINC000029471609	EE	Annotated	Bother	
NS(=O)(=O)c1cc2cc(CNCC(F)(F)F)sc2s1	ZINC000029474790	EE	Annotated	Anodyne	
Nc1ccc([S@@](=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1	ZINC000029480659	EE	Annotated	Bother	
Nc1ccc([S@](=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1	ZINC000029480660	EE	Annotated	Bother	
Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1	ZINC000029482330	EE	Annotated	Bother	
CN1C(=O)c2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	ZINC000029483205	EE	Annotated	Anodyne	
CN(CCO)CCCNc1cccc2c1C(=O)c1ccccc1C2=O	ZINC000029488300	EE	Annotated	Clean	
COc1cc2c(cc1OC)C(c1ccc(N)cc1)=Nn1c(C)nnc1C2	ZINC000029545338	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C(c1ccc(N)cc1)=Nn1cnnc1C2	ZINC000029546636	EE	Annotated	Anodyne	
COC(=O)CC1=CN2C(=O)c3cc(OC)c(OC)cc3N=C[C@@H]2C1	ZINC000029547404	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C(c1ccccc1)=Nn1c(O)nnc1C2	ZINC000029547659	EE	Annotated	Anodyne	
CC(=O)Oc1cccc([C@H](C)n2cnc3c(N(C)C)ncnc32)c1	ZINC000029552114	EE	Annotated	Anodyne	
CC(=O)Oc1cccc([C@@H](C)n2cnc3c(N(C)C)ncnc32)c1	ZINC000029552117	EE	Annotated	Anodyne	
CCCCCCNC(=O)N/N=C/c1c(-c2ccccc2)no[n+]1[O-]	ZINC000029559652	EE	Annotated	Reactive	
CN1[C@H]2CC[C@@H]1CC(NC(=O)N1CCc3cc([N+](=O)[O-])ccc31)C2	ZINC000029561409	EE	Annotated	Bother	
CC(C)OP(=O)(COCCOc1cc(N)ncn1)OC(C)C	ZINC000029561830	EE	Annotated	Anodyne	
CN(C)c1ncnc2c1nc(Br)n2Cc1cccc(N)c1	ZINC000029564333	EE	Annotated	Anodyne	
OCC#CCN1CCN(C2c3ccccc3CCc3ccccc32)CC1	ZINC000029565226	EE	Annotated	Mild	
COC(=O)c1cc(O)cc(O)c1C(=O)c1c(OC)cc(C)cc1OC	ZINC000029566980	EE	Annotated	Anodyne	
Cc1cccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12	ZINC000029567785	EE	Annotated	Mild	
COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1OC	ZINC000029567858	EE	Annotated	Anodyne	
NC(N)=Nc1nc(C(=O)Nc2nc3c(F)cccc3s2)cs1	ZINC000029568209	EE	Annotated	Mild	
N[C@@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1	ZINC000029569587	EE	Annotated	Anodyne	
N[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1	ZINC000029569589	EE	Annotated	Anodyne	
CCOC(=O)CN1CCc2c(sc(N)c2C(=O)c2ccccc2)C1	ZINC000029571012	EE	Annotated	Anodyne	
N=C(N)NN=Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1CO	ZINC000299809573	EE	Annotated	Mild	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1	ZINC000299810499	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1	ZINC000299810500	EE	Annotated	Anodyne	
C1CCCC(N2CN=C(N[C@@H]3N[C@H]4CCCC[C@H]4S3)NC2)CC1	ZINC000299811087	EE	Annotated	Anodyne	
C1CCCC(N2CN=C(N[C@@H]3N[C@H]4CCCC[C@@H]4S3)NC2)CC1	ZINC000299811088	EE	Annotated	Anodyne	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@@H](O)CO)[C@@H]2C[C@H]1CC3	ZINC000299813638	EE	Annotated	Mild	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@H](O)CO)[C@@H]2C[C@H]1CC3	ZINC000299813639	EE	Annotated	Mild	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@H](O)CO)[C@H]2C[C@H]1CC3	ZINC000299813640	EE	Annotated	Mild	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@@H](O)CO)[C@H]2C[C@H]1CC3	ZINC000299813641	EE	Annotated	Mild	
C/C=C\[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@H](OCOC)[C@@H]12	ZINC000299813990	EE	Annotated	Anodyne	
C/C=C\[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@H](OCOC)[C@H]12	ZINC000299813991	EE	Annotated	Anodyne	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=CC2CCCCC2)nc1O	ZINC000299816393	EE	Annotated	Anodyne	
Fc1ccc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cc1	ZINC000299818821	EE	Annotated	Anodyne	
C[C@@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@@H]1CO)N3	ZINC000299819846	EE	Annotated	Anodyne	
C[C@@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@H]1CO)N3	ZINC000299819850	EE	Annotated	Anodyne	
O=C1COc2ccccc2N1CCCn1cc(-c2ccccn2)nn1	ZINC000299819871	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1F	ZINC000299820404	EE	Annotated	Anodyne	
CC(C)(CO)NC(=O)c1nn(-c2cccc(F)c2)c2c1C[C@H]1C[C@@H]21	ZINC000299821000	EE	Annotated	Anodyne	
CC(C)(CO)NC(=O)c1nn(-c2cc(F)ccc2F)c2c1C[C@H]1C[C@@H]21	ZINC000299821639	EE	Annotated	Anodyne	
CC(C)(CO)NC(=O)c1nn(-c2ccccc2F)c2c1C[C@H]1C[C@@H]21	ZINC000299821644	EE	Annotated	Anodyne	
CC(C)(CO)NC(=O)c1nn(-c2c(F)cccc2F)c2c1C[C@H]1C[C@@H]21	ZINC000299823570	EE	Annotated	Anodyne	
O=S(=O)(Nc1nccnc1Nc1ccncc1)c1ccccc1	ZINC000299823755	EE	Annotated	Anodyne	
CCOC(=O)c1cc2c(n1CC)C(=O)C(Br)=CC2=O	ZINC000299825163	EE	Annotated	Mild	
CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21	ZINC000299826159	EE	Annotated	Anodyne	
Nc1ccc2c(c1)[N+]([O-])=C(CCCN1C(=O)c3ccccc3C1=O)C2=O	ZINC000299827323	EE	Annotated	Anodyne	
CC1=C(O)C(=O)C[C@]2(C)[C@H]3CCc4cocc4[C@]3(CO)CC[C@@]12O	ZINC000299827333	EE	Annotated	Mild	
CC1=C(O)C(=O)C[C@]2(C)[C@H]3CCc4cocc4[C@]3(CO)CC[C@]12O	ZINC000299827335	EE	Annotated	Mild	
CCOC(=O)C[C@@H]1CC[C@@]2(OCCC[C@@H]2CC(=O)OCC)OO1	ZINC000299827370	EE	Annotated	Reactive	
CCOC(=O)C[C@@H]1CC[C@@]2(OCCC[C@H]2CC(=O)OCC)OO1	ZINC000299827372	EE	Annotated	Reactive	
CCOC(=O)C[C@@H]1CC[C@]2(OCCC[C@@H]2CC(=O)OCC)OO1	ZINC000299827373	EE	Annotated	Reactive	
CCOC(=O)C[C@@H]1CC[C@]2(OCCC[C@H]2CC(=O)OCC)OO1	ZINC000299827375	EE	Annotated	Reactive	
N#Cc1c(NC(=O)C2CCCCC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000299827795	EE	Annotated	Mild	
COc1ccc2c(c1)c1c(n2C)[C@@H]2C[C@H]3C(=O)OC[C@H]3[C@H](C1)N2C	ZINC000299827890	EE	Annotated	Anodyne	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2C[C@H]1O	ZINC000299829268	EE	Annotated	Anodyne	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2C[C@@H]1O	ZINC000299829270	EE	Annotated	Anodyne	
O=C1COc2ccccc2N1CCCn1cc(-c2cccnc2)nn1	ZINC000299830100	EE	Annotated	Anodyne	
CCn1nccc1Oc1cc(C[C@H]2C[C@H](O)C2)cnc1NC(=O)NC	ZINC000299832026	EE	Annotated	Anodyne	
CCn1nccc1Oc1cc(C[C@@H]2C[C@H](O)C2)cnc1NC(=O)NC	ZINC000299832027	EE	Annotated	Anodyne	
O=C1C[C@@H](O)[C@@H](O)[C@@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	ZINC000299832749	EE	Annotated	Mild	
O=C1C[C@H](O)[C@@H](O)[C@@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	ZINC000299832750	EE	Annotated	Mild	
O=C(/C=C/c1ccc(O)cc1)[C@]1(CCN2CCCC2)CCOC1=O	ZINC000299833138	EE	Annotated	Mild	
O=C(/C=C/c1ccc(O)cc1)[C@@]1(CCN2CCCC2)CCOC1=O	ZINC000299833140	EE	Annotated	Mild	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC1=C[C@@](C)([C@@H](O)CO)CC[C@H]12	ZINC000299833233	EE	Annotated	Anodyne	
O=C(NCCCn1cnc([N+](=O)[O-])n1)c1cc2ccccc2s1	ZINC000299833300	EE	Annotated	Bother	
COc1cc(/C=C/C(=O)[C@]2(CCCN(C)C)CCOC2=O)ccc1O	ZINC000299833549	EE	Annotated	Mild	
COc1cc(/C=C/C(=O)[C@@]2(CCCN(C)C)CCOC2=O)ccc1O	ZINC000299833551	EE	Annotated	Mild	
CS(=O)(=O)c1ccc(CN2C3=NCCN3c3ccccc32)cc1	ZINC000299833706	EE	Annotated	Anodyne	
CS(=O)(=O)c1c(F)cccc1-c1csc(N2CCOCC2)n1	ZINC000299834465	EE	Annotated	Anodyne	
Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21	ZINC000299834742	EE	Annotated	Anodyne	
CCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1F	ZINC000299835614	EE	Annotated	Anodyne	
C[C@@]12CCC(=O)[C@@](C)(CO)[C@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@](O)(CO)C3	ZINC000299837957	EE	Annotated	Anodyne	
O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21	ZINC000299838784	EE	Annotated	Anodyne	
CCN1CC[C@@]2(OC)OC(N)=C(C#N)[C@@H](c3ccc(C)cc3)[C@@H]2C1	ZINC000299839266	EE	Annotated	Reactive	
CCOC(=O)Cc1cc(F)c(OCC(=O)N(CC)CC)c(OC)c1	ZINC000299839589	EE	Annotated	Anodyne	
Cc1ccc2c(S(=O)(=O)N(C)C)cc(Br)c(O)c2n1	ZINC000299839722	EE	Annotated	Anodyne	
O=C1NC(=S)NC(=O)C1C=C1c2ccccc2Cc2ccccc21	ZINC000299840743	EE	Annotated	Anodyne	
COc1ccc(CN2C[C@@H](OCC3CCOCC3)[C@H]3COC[C@H]32)cc1	ZINC000299841655	EE	Annotated	Anodyne	
Cc1cccc(CN2CC[C@H]3[C@@H]2CCN3C(=O)c2cc(C)on2)n1	ZINC000299841659	EE	Annotated	Anodyne	 
O=C1[C@H]2CCN(Cc3ccccn3)C[C@@H]2OCCN1c1ccccc1	ZINC000299841673	EE	Annotated	Anodyne	 
O=C(c1ccco1)N1CCO[C@H]2CN(c3ccccn3)CC[C@@H]2C1	ZINC000299841684	EE	Annotated	Anodyne	 
c1cncc(CN2CCO[C@@H]3CN(Cc4ccoc4)CC[C@H]3C2)c1	ZINC000299841685	EE	Annotated	Anodyne	 
CCC(=O)N1CC[C@H]2[C@@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1	ZINC000299841694	EE	Annotated	Anodyne	
Cc1ccoc1C(=O)N1C[C@H]2COC[C@@]2(COCc2cccnc2)C1	ZINC000299841704	EE	Annotated	Anodyne	 
N#Cc1cccc(CN2C[C@@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1	ZINC000299841705	EE	Annotated	Mild	
CNC(=O)[C@H]1CC[C@H]2[C@@H](CCN2Cc2cn(C)c3ccccc23)O1	ZINC000299841744	EE	Annotated	Anodyne	
Cc1cccc(C(=O)N2C[C@H]3C(CC(=O)Nc4cccnc4)[C@@H]3C2)n1	ZINC000299841753	EE	Annotated	Anodyne	 
Cc1occc1C(=O)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@H]21	ZINC000299841764	EE	Annotated	Anodyne	
CN(C)C(=O)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccc3ccccc3n2)C1	ZINC000299841770	EE	Annotated	Anodyne	
c1ccc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3Cc2nccs2)nc1	ZINC000299841802	EE	Annotated	Anodyne	
O=C(Cc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1	ZINC000299841815	EE	Annotated	Anodyne	 
Cc1nc(CO[C@H]2CN(Cc3nccs3)[C@H]3COC[C@@H]23)cs1	ZINC000299841816	EE	Annotated	Anodyne	
c1cnc(NC[C@H]2CCC[C@H]3CN(Cc4csnn4)C[C@@H]23)nc1	ZINC000299841824	EE	Annotated	Anodyne	
Cc1cccc(N2CC[C@H]3CN(C(=O)c4ccco4)CCO[C@@H]3C2)n1	ZINC000299841830	EE	Annotated	Anodyne	 
Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3Cc2cccc(C#N)c2)cn1	ZINC000299841870	EE	Annotated	Mild	 
Cc1nc(CN2C(=O)CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cs1	ZINC000299841879	EE	Annotated	Anodyne	 
CC(C)N1CC[C@H]2[C@@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1	ZINC000299841894	EE	Annotated	Anodyne	
O=C(NC1CC1)[C@H]1CC[C@H]2[C@@H](CCN2CCOCc2ccccc2)O1	ZINC000299841934	EE	Annotated	Anodyne	
Cc1cc(CN2C[C@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)oc1C	ZINC000299841943	EE	Annotated	Anodyne	
Cc1ccc(N2C[C@H]3OCCN(Cc4ccsc4)C[C@@H]3C2)nn1	ZINC000299841957	EE	Annotated	Anodyne	 
Cc1ccccc1C(=O)N1CC[C@H](N(C)C)[C@H]1Cc1cnn(C)c1	ZINC000299841971	EE	Annotated	Anodyne	 
O=C(Nc1cccnc1)[C@H]1C[C@H]2CCN(Cc3nccs3)C[C@@H]2O1	ZINC000299841999	EE	Annotated	Anodyne	
O=C(NC1CC(F)(F)C1)[C@@]12COC[C@@H]1CN(Cc1ccccc1)C2	ZINC000299842003	EE	Annotated	Anodyne	 
Cc1ccc(N2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@H]32)cc1	ZINC000299842016	EE	Annotated	Anodyne	
CO[C@H]1CCN(Cc2ccccn2)[C@H]2CN(Cc3ccco3)C[C@@H]12	ZINC000299842018	EE	Annotated	Anodyne	
c1cncc(CN2CC[C@H]3O[C@@H](COCCN4CCCC4)CC[C@@H]32)c1	ZINC000299842020	EE	Annotated	Anodyne	
COc1ncccc1CN1C[C@H]2COC[C@@]2(COc2cccnc2)C1	ZINC000299842039	EE	Annotated	Anodyne	 
Cc1noc(C)c1CN1CC[C@H]2O[C@H](C(=O)N3CCCC3)CC[C@H]21	ZINC000299842060	EE	Annotated	Anodyne	
Fc1cccnc1O[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1nccs1	ZINC000299842068	EE	Annotated	Anodyne	
O=C(N[C@H]1CN(Cc2cccs2)[C@H]2CCCO[C@@H]12)c1cscn1	ZINC000299842074	EE	Annotated	Anodyne	
Cn1cccc1C(=O)N1CCO[C@H]2[C@H](OCc3cccnc3)CC[C@H]21	ZINC000299842087	EE	Annotated	Anodyne	
Cn1cc(CN2C[C@H]3CCC[C@@H](CNc4ncccn4)[C@@H]3C2)cn1	ZINC000299842120	EE	Annotated	Anodyne	
C[C@H]1CN(CC2CCOCC2)C[C@]12CCN(Cc1cccnc1)C2=O	ZINC000299842130	EE	Annotated	Anodyne	 
O=C(Cc1ccsc1)N1C[C@H]2OCCN(Cc3ccoc3)C[C@@H]2C1	ZINC000299842150	EE	Annotated	Anodyne	 
c1cnc(N2CC[C@H]3O[C@@H](COCc4cccnc4)CC[C@@H]32)nc1	ZINC000299842153	EE	Annotated	Anodyne	
Cn1cc(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2cccc(F)c2)cn1	ZINC000299842156	EE	Annotated	Anodyne	 
Cc1cc(CN2CC[C@@H]3C(=O)N(c4ccccc4)CCO[C@@H]3C2)no1	ZINC000299842157	EE	Annotated	Anodyne	 
O=C(c1ccc(F)cc1)N1C[C@H]2COC[C@@]2(COc2cccnc2)C1	ZINC000299842188	EE	Annotated	Anodyne	 
O=C(c1ccncc1)N1CCN2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1	ZINC000299842208	EE	Annotated	Anodyne	 
Cc1cc(CN2C[C@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)C2)no1	ZINC000299842228	EE	Annotated	Anodyne	
CCOc1cc(CN[C@H]2COC[C@@H]2Cc2cc(C)no2)ccc1O	ZINC000299842241	EE	Annotated	Anodyne	
CC[C@H]1N(Cc2ccncc2)CCC[C@]12CCC(=O)N2CCOC	ZINC000299842253	EE	Annotated	Anodyne	 
Cc1nnc(N2C[C@@H](OCc3ccncc3)[C@H]3OCCC[C@H]32)s1	ZINC000299842268	EE	Annotated	Anodyne	
O=C(c1cccnc1)N1CCN2C[C@H](OCc3ccccc3)C[C@@H]2C1	ZINC000299842272	EE	Annotated	Anodyne	 
Cc1ccc(CN2CC[C@H]3OCC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)o1	ZINC000299842284	EE	Annotated	Anodyne	
O=C1CC[C@H]2[C@@H](CCN2Cc2ccccn2)N1CC1CCOCC1	ZINC000299842285	EE	Annotated	Anodyne	 
Cc1cccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)n1	ZINC000299842286	EE	Annotated	Anodyne	
CCN(CC)CCN1CCO[C@H]2[C@H](OCc3ccncc3)CC[C@H]21	ZINC000299842316	EE	Annotated	Anodyne	
COCCN1CC[C@H]2O[C@@H](COCc3csc(C)n3)CC[C@H]21	ZINC000299842320	EE	Annotated	Anodyne	
O=C(c1ccncc1F)N1CC[C@H]2O[C@H](COCC3CC3)CC[C@H]21	ZINC000299842321	EE	Annotated	Anodyne	
O=C(c1ccncc1F)N1CC[C@H]2O[C@@H](COCC3CC3)CC[C@H]21	ZINC000299842322	EE	Annotated	Anodyne	
c1ccc(CO[C@H]2CO[C@]3(CCN(Cc4ccccn4)C3)C2)nc1	ZINC000299842329	EE	Annotated	Anodyne	 
Cc1ccsc1C(=O)N1CC[C@H](N(C)C)[C@H]1Cc1cnn(C)c1	ZINC000299842353	EE	Annotated	Anodyne	 
CCC(=O)N1CC[C@H]2[C@@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1	ZINC000299842373	EE	Annotated	Anodyne	
Cn1cccc1C(=O)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1	ZINC000299842377	EE	Annotated	Anodyne	 
CC(=O)N1CC[C@H]2[C@@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1	ZINC000299842381	EE	Annotated	Anodyne	
Fc1cnc(N2CC[C@H]3O[C@@H](COCc4cccnc4)CC[C@H]32)nc1	ZINC000299842388	EE	Annotated	Anodyne	
Fc1cnc(N2CC[C@H]3O[C@H](COCc4cccnc4)CC[C@H]32)nc1	ZINC000299842389	EE	Annotated	Anodyne	
O=C(N1CCCC1)N1CCO[C@H]2[C@H](OCc3cccnc3)CC[C@H]21	ZINC000299842399	EE	Annotated	Anodyne	
Cc1cc(CN2C[C@H]3CN(C(=O)c4ccsc4)CCO[C@@H]3C2)no1	ZINC000299842406	EE	Annotated	Anodyne	 
O=C(C1CC=CC1)N1C[C@H]2OCCN(Cc3ccsc3)C[C@@H]2C1	ZINC000299842409	EE	Annotated	Anodyne	 
O=C(C1=CCCC1)N1C[C@H]2COC[C@@]2(COc2ncccc2F)C1	ZINC000299842418	EE	Annotated	Anodyne	 
O=C(c1ccoc1)N1CC[C@H](N2CCOCC2)[C@@H]1Cc1ccccc1	ZINC000299842419	EE	Annotated	Anodyne	 
O=C(N1CCCC1)N1CCC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1	ZINC000299842422	EE	Annotated	Anodyne	 
O=C(c1ccccc1-c1ccccc1)N1C[C@H]2CNC[C@@]2(C(=O)O)C1	ZINC000299842466	EE	Annotated	Anodyne	
COc1cc(CN[C@H]2COC[C@@H]2Cc2cc(C)no2)cc(OC)c1	ZINC000299842475	EE	Annotated	Anodyne	
O=C(c1cnccn1)N1C[C@H]2O[C@@H](c3nc(C4CC4)cs3)C[C@@H]2C1	ZINC000299842480	EE	Annotated	Anodyne	
Cc1ccc(CN2CC[C@H]3[C@@H](CN4CCN(C)CC4)OC[C@H]3C2)cc1	ZINC000299842493	EE	Annotated	Anodyne	 
Cc1ccc(N[C@@H]2CN(Cc3cc(C)on3)C[C@H]3CCCO[C@@H]32)nn1	ZINC000299842502	EE	Annotated	Anodyne	 
COc1ncccc1CN1C[C@H]2CCN(c3ccc(C)nn3)C[C@@H]2C1	ZINC000299842503	EE	Annotated	Anodyne	 
O=C(NCc1ccco1)[C@H]1CC[C@H]2[C@@H](CCN2Cc2nccs2)O1	ZINC000299842520	EE	Annotated	Anodyne	
O=C(NCC1CC1)[C@H]1C[C@H]2OCC[C@@H]2N(CCc2ccccc2)C1	ZINC000299842523	EE	Annotated	Anodyne	
O=C(NC[C@H]1OC[C@H]2CN(Cc3ccco3)CC[C@@H]12)c1cscn1	ZINC000299842525	EE	Annotated	Anodyne	
COc1ccc(CN2C[C@H](N3CCCC3=O)[C@H]3OCCC[C@H]32)cc1	ZINC000299842570	EE	Annotated	Anodyne	 
Cc1nc(CN2C[C@H]3CCCO[C@@H]3[C@H](NC(=O)CC3CC3)C2)cs1	ZINC000299842579	EE	Annotated	Anodyne	
Cc1cccc(CN2C[C@H]3COC[C@@]3(CNC(=O)C3CCC3)C2)c1	ZINC000299842591	EE	Annotated	Anodyne	 
COc1ccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3c2cnn(C)c2)cc1	ZINC000299842607	EE	Annotated	Anodyne	 
COc1ccc(CN2CCO[C@H]3C[C@H](C(=O)NC(C)C)C[C@H]32)cc1	ZINC000299842623	EE	Annotated	Anodyne	
c1ccc(CN2CC[C@H]3O[C@@H](COCCN4CCCC4)CC[C@@H]32)nc1	ZINC000299842624	EE	Annotated	Anodyne	
CN(Cc1cncnc1)[C@H]1CN(Cc2ccco2)C[C@H]2CCCO[C@@H]12	ZINC000299842625	EE	Annotated	Anodyne	
O=C(Nc1cnccn1)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccsc2)C1	ZINC000299842645	EE	Annotated	Anodyne	
CCN1CCO[C@H]2CN(C(=O)c3ccc4[nH]ccc4c3)CC[C@@H]2C1	ZINC000299842657	EE	Annotated	Anodyne	 
O=C(Cc1cccs1)N1CC[C@H]2[C@@H]1CC(=O)N2Cc1cccnc1	ZINC000299842695	EE	Annotated	Anodyne	 
N#Cc1cccc(C(=O)N2CC[C@H]3[C@@H]2CCN3CC2CCOCC2)c1	ZINC000299842709	EE	Annotated	Mild	 
Cc1noc(C)c1CN1CC[C@H]2OCC[C@H](C(=O)NCC3CC3)[C@@H]2C1	ZINC000299842749	EE	Annotated	Anodyne	
Fc1cnc(N2CC[C@H]3O[C@@H](COCc4ccccn4)CC[C@H]32)nc1	ZINC000299842758	EE	Annotated	Anodyne	
Cc1nc(CO[C@H]2CN(Cc3cccnc3)[C@H]3COC[C@@H]23)cs1	ZINC000299842778	EE	Annotated	Anodyne	
CCc1cnc(N2C[C@@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1	ZINC000299842792	EE	Annotated	Anodyne	
CCN(CC)[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H]2CCCO[C@@H]12	ZINC000299842802	EE	Annotated	Mild	
Cc1cccc(CN2C[C@H]3COC[C@@]3(COc3cccnc3)C2)n1	ZINC000299842811	EE	Annotated	Anodyne	 
Cc1cncc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@H]32)c1	ZINC000299842887	EE	Annotated	Anodyne	
CC1CCN(C(=O)[C@H]2CC[C@H]3[C@@H](CCN3c3ncc(F)cn3)O2)CC1	ZINC000299842898	EE	Annotated	Anodyne	
COc1ncccc1CN1C[C@H]2COC[C@@]2(COc2ccccn2)C1	ZINC000299842906	EE	Annotated	Anodyne	 
Cn1cc(CN2C[C@H]3CCC[C@@H](CNc4nccn4C)[C@@H]3C2)cn1	ZINC000299842911	EE	Annotated	Anodyne	
Cc1cccc(CN2CC[C@@H]3[C@@H](CNc4ncccn4)OC[C@H]3C2)n1	ZINC000299842912	EE	Annotated	Anodyne	
O=C(c1ccco1)N1CC[C@H]2O[C@@H](COCCN3CCCC3)CC[C@H]21	ZINC000299842925	EE	Annotated	Anodyne	
CO[C@H]1CCN(C(=O)Cc2ccsc2)[C@H]2CN(CC3CC3)C[C@@H]12	ZINC000299842937	EE	Annotated	Anodyne	
c1cc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3CC2CCOCC2)ccn1	ZINC000299842944	EE	Annotated	Anodyne	
CN(Cc1ccccn1)C(=O)[C@H]1CO[C@H]2CCN(CC3CC3)C[C@@H]2C1	ZINC000299842949	EE	Annotated	Anodyne	
O=C(c1cccc(F)c1)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1	ZINC000299842950	EE	Annotated	Anodyne	 
O=C(NCc1ccco1)[C@H]1CC[C@H]2[C@@H](CCN2Cc2cccnc2)O1	ZINC000299843050	EE	Annotated	Anodyne	
Cc1cccc(CN2C[C@H]3CN(C(=O)c4ccsc4)C[C@@H]3C2=O)n1	ZINC000299843089	EE	Annotated	Anodyne	 
Cc1ccc(N2CC[C@H]3[C@@H]2CCN3C(=O)Cc2ccsc2)nn1	ZINC000299843102	EE	Annotated	Anodyne	 
Cc1ccc(CN2CC[C@H]3[C@@H](CN4CCN(C)CC4)OC[C@H]3C2)s1	ZINC000299843103	EE	Annotated	Anodyne	 
Cc1noc(C)c1CN1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@H]21	ZINC000299843104	EE	Annotated	Anodyne	
Cc1nnc(N2CCO[C@H]3[C@H](OCc4ccccn4)CC[C@H]32)s1	ZINC000299843108	EE	Annotated	Anodyne	
C[C@H]1CN(Cc2ccccn2)C[C@]12CCN(Cc1cccnc1)C2=O	ZINC000299843131	EE	Annotated	Anodyne	 
O=C(Cc1cccs1)N1CC[C@H]2[C@@H]1CC(=O)N2Cc1ccncc1	ZINC000299843135	EE	Annotated	Anodyne	 
C1CC(CO[C@H]2CC[C@H]3[C@@H]2OCCN3CC2CCOCC2)CCO1	ZINC000299843143	EE	Annotated	Anodyne	
CN(Cc1ccco1)[C@H]1CN(CC2CCOCC2)[C@H]2CCCO[C@@H]12	ZINC000299843151	EE	Annotated	Anodyne	
CN(C)C[C@H]1C[C@H]2CN(C(=O)c3ccoc3)CC[C@@H]2N1CC1CC1	ZINC000299843153	EE	Annotated	Anodyne	
Cn1cc(CN2CC[C@H]3[C@@H]2CCN3C(=O)c2cccc(F)c2)cn1	ZINC000299843170	EE	Annotated	Anodyne	 
O=C(c1cnoc1)N1CCC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1	ZINC000299843174	EE	Annotated	Anodyne	 
c1ccc(COC[C@H]2CC[C@H]3[C@@H](CCN3c3ncccn3)O2)nc1	ZINC000299843197	EE	Annotated	Anodyne	
c1cc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3Cc2nccs2)ccn1	ZINC000299843198	EE	Annotated	Anodyne	
Fc1ccccc1CO[C@H]1C[C@H]2CN(c3ncccn3)CCN2C1	ZINC000299843209	EE	Annotated	Anodyne	 
Cc1nnc(N2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)s1	ZINC000299843232	EE	Annotated	Anodyne	
CN(Cc1ccco1)C[C@H]1OC[C@H]2CN(c3ncc(F)cn3)CC[C@@H]12	ZINC000299843270	EE	Annotated	Anodyne	
Cc1cnc(N2CCO[C@H]3C[C@@H](COCc4cccnc4)C[C@H]32)nc1	ZINC000299843279	EE	Annotated	Anodyne	
Cc1cnc(N2CCO[C@H]3C[C@H](COCc4cccnc4)C[C@H]32)nc1	ZINC000299843280	EE	Annotated	Anodyne	
CN(Cc1cccnc1)[C@H]1CN(C(=O)CC2CC2)[C@H]2CCCO[C@@H]12	ZINC000299843300	EE	Annotated	Anodyne	
O=C(c1ccoc1)N1CC[C@H]2O[C@@H](COCCN3CCCC3)CC[C@H]21	ZINC000299843327	EE	Annotated	Anodyne	
c1cnc(N2CCN([C@@H]3CCC[C@@H]4CN(CC5CC5)C[C@H]43)CC2)nc1	ZINC000299843384	EE	Annotated	Anodyne	 
c1cnc(N2CCN([C@H]3CCC[C@@H]4CN(CC5CC5)C[C@H]43)CC2)nc1	ZINC000299843386	EE	Annotated	Anodyne	
Cc1ccc(N2CC[C@@H]3CO[C@H](CN(C)Cc4ccco4)[C@@H]3C2)nn1	ZINC000299843432	EE	Annotated	Anodyne	 
O=C(C[C@H]1COC[C@H]2CN(Cc3ccccc3)C[C@@H]12)N1CCCC1	ZINC000299843463	EE	Annotated	Anodyne	
c1cc(COC[C@@]23COC[C@@H]2CN(Cc2ccncc2)C3)ccn1	ZINC000299843468	EE	Annotated	Anodyne	 
Fc1cccnc1O[C@H]1CN(Cc2ccccn2)[C@H]2CCCO[C@@H]12	ZINC000299843514	EE	Annotated	Anodyne	
O=C(C1CC(F)(F)C1)N1C[C@H]2OCCN(CC3CCCC3)C[C@@H]2C1	ZINC000299843523	EE	Annotated	Anodyne	 
CN(Cc1cccnc1)[C@H]1CN(C(=O)c2ccoc2)[C@H]2CCCO[C@@H]12	ZINC000299843574	EE	Annotated	Anodyne	
Cc1occc1C(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@H]21	ZINC000299843591	EE	Annotated	Anodyne	
Cc1cc(CN2CC[C@@H]3C(=O)N(c4ccsc4)CCO[C@@H]3C2)no1	ZINC000299843620	EE	Annotated	Anodyne	 
O=C(c1ccnnc1)N1C[C@H]2O[C@@H](c3nc(C4CC4)cs3)C[C@@H]2C1	ZINC000299843621	EE	Annotated	Anodyne	
Cc1ccc(N2CC[C@H]3[C@@H]2CCN3C(=O)Cc2cccs2)nn1	ZINC000299843622	EE	Annotated	Anodyne	 
c1cnc(NC[C@H]2OC[C@H]3CCN(Cc4ccsc4)C[C@H]32)nc1	ZINC000299843669	EE	Annotated	Anodyne	
O=C(c1ccco1)N1CCO[C@H]2CN(Cc3nccs3)CC[C@@H]2C1	ZINC000299843676	EE	Annotated	Anodyne	 
COC(=O)c1ccc(CN[C@H]2COC[C@@H]2Cc2cc(C)no2)cc1	ZINC000299843683	EE	Annotated	Anodyne	
Cc1cccc(CN2CC[C@@H]3CO[C@H](CNC(=O)N(C)C)[C@@H]3C2)c1	ZINC000299843694	EE	Annotated	Anodyne	 
CN(C)C(=O)[C@@]12CCCN(CC3CC3)C[C@@H]1CN(c1ccccn1)C2	ZINC000299843697	EE	Annotated	Anodyne	 
O=C([C@H]1C[C@H]2OCC[C@@H]2N(CCc2ccccc2)C1)N1CCCCO1	ZINC000299843708	EE	Annotated	Anodyne	
O=C([C@H]1CC[C@H]2[C@@H](CCN2Cc2cccs2)O1)N1CCCCO1	ZINC000299843710	EE	Annotated	Anodyne	
Cc1ccc(CN2CC[C@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)s1	ZINC000299843716	EE	Annotated	Anodyne	 
O=C(c1ccsc1)N1CCO[C@H]2CN(Cc3nccs3)C[C@@H]2C1	ZINC000299843723	EE	Annotated	Anodyne	 
CN1CC[C@]2(CN(CC3CCOCC3)C[C@@H]2c2ccccc2)C1=O	ZINC000299843770	EE	Annotated	Anodyne	 
Cc1noc([C@H]2C[C@H]3OCC[C@@H]3N(Cc3ccc4c(c3)OCO4)C2)n1	ZINC000299843792	EE	Annotated	Anodyne	
Cc1ccc(O[C@H]2C[C@H]3CN(Cc4nccn4C)CCN3C2)cc1	ZINC000299843861	EE	Annotated	Anodyne	 
CC1CCN(C(=O)[C@H]2C[C@H]3CCN(Cc4nccs4)C[C@@H]3O2)CC1	ZINC000299843868	EE	Annotated	Anodyne	
Cc1cc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@H]32)c(C)[nH]1	ZINC000299843874	EE	Annotated	Anodyne	
Cc1cc(CN2C[C@H]3COC[C@@]3(COCc3csc(C)n3)C2)no1	ZINC000299843879	EE	Annotated	Anodyne	 
CC(C)N1[C@@H](Cn2cccn2)C[C@H]2CN(C3CCOCC3)CC[C@H]21	ZINC000299843910	EE	Annotated	Anodyne	
Cc1ccc(CN2CC[C@H]3O[C@H](C(=O)N4CCCO4)CC[C@H]32)s1	ZINC000299843924	EE	Annotated	Anodyne	
CCN1CCC(n2cc(CN3CC[C@H]4SC=C[C@H]4C3)nn2)CC1	ZINC000299845215	EE	Annotated	Anodyne	
CCN1CCC(n2cc(CN3CC[C@@H]4SC=C[C@H]4C3)nn2)CC1	ZINC000299845217	EE	Annotated	Anodyne	
CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2C[C@@H]3CC[C@H](CN2C1=O)O3	ZINC000299847595	EE	Annotated	Clean	
CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2C[C@@H]3CC[C@H](CN2C1=O)O3	ZINC000299847597	EE	Annotated	Clean	
CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2C[C@H]3COC[C@H]3CN2C1=O	ZINC000299848028	EE	Annotated	Clean	
CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2C[C@H]3COC[C@H]3CN2C1=O	ZINC000299848031	EE	Annotated	Clean	
CNc1nc2c(s1)C(=O)CN(C(=O)NCCc1ccccc1)C2	ZINC000299849817	EE	Annotated	Anodyne	
COC(=O)c1ccc2c(-c3ccnc(N[C@@H](C)CO)n3)c[nH]c2c1	ZINC000299849855	EE	Annotated	Anodyne	
CCOC(=O)Cc1cc(O)cc2oc(/C=C/C[C@H](C)O)cc(=O)c12	ZINC000299850138	EE	Annotated	Anodyne	
C=C1[C@@H]2CC(=O)[C@@H]3[C@](C2)([C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]32C)[C@@H]1O	ZINC000299850148	EE	Annotated	Mild	
CCC[C@H](O)CN1CCC(=O)N(CC)Cc2cc3c(cc21)OCO3	ZINC000299850181	EE	Annotated	Clean	
CCC[C@@H](O)CN1CCC(=O)N(CC)Cc2cc3c(cc21)OCO3	ZINC000299850182	EE	Annotated	Clean	
Cc1ccc(-c2ccnc3cc(CC(=O)N4CCN(C)CC4)nn23)cc1	ZINC000299850203	EE	Annotated	Anodyne	
Cc1ncc(-c2ccnc(N3CCC[C@@H]3CO)n2)c(-c2cccnc2)n1	ZINC000299850283	EE	Annotated	Anodyne	
Cc1cnc(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)cn1	ZINC000299850355	EE	Annotated	Anodyne	
Cc1nc(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)co1	ZINC000299850362	EE	Annotated	Anodyne	
CNC(=O)c1cccc(C[C@@H]2COCCN(Cc3ccsc3)C2)n1	ZINC000299850363	EE	Annotated	Anodyne	
CNC(=O)c1cccc(C[C@H]2COCCN(Cc3ccsc3)C2)n1	ZINC000299850364	EE	Annotated	Anodyne	
CNC(=O)c1cccc(C[C@@H]2COCCN(Cc3ccc(C)o3)C2)n1	ZINC000299850406	EE	Annotated	Anodyne	
CNC(=O)c1cccc(C[C@H]2COCCN(Cc3ccc(C)o3)C2)n1	ZINC000299850407	EE	Annotated	Anodyne	
CCN1C(=O)CC[C@@H]2N(C(=O)CCn3nccc3C)CCCC[C@@]21C	ZINC000299850416	EE	Annotated	Anodyne	
CNc1cncc([C@@H]2CCCN2S(=O)(=O)c2cccc(F)c2)n1	ZINC000299850445	EE	Annotated	Anodyne	
CNc1cncc([C@H]2CCCN2S(=O)(=O)c2cccc(F)c2)n1	ZINC000299850447	EE	Annotated	Anodyne	
CNC(=O)C1(CCCc2ccccn2)CN(Cc2scnc2C)C1	ZINC000299850455	EE	Annotated	Anodyne	
Cc1cncc(C2CCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)n1	ZINC000299850717	EE	Annotated	Anodyne	
CCCn1cc(Cl)c(C(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)n1	ZINC000299850740	EE	Annotated	Anodyne	
COc1ncc(CN2CC[C@@](C)(O)[C@H](Oc3cccc(F)c3)C2)cn1	ZINC000299850806	EE	Annotated	Anodyne	
Cc1ncccc1O[C@H]1CCN(C(=O)c2cccs2)CC[C@@H]1O	ZINC000299850837	EE	Annotated	Anodyne	
COc1ccc2c(c1)CN(CC1CC1)C(=O)CCN2CC(C)(C)O	ZINC000299850915	EE	Annotated	Clean	
CC(=O)N1CCC(C)(c2cc(C(=O)NCC(C)(C)C)nc(C)n2)CC1	ZINC000299850959	EE	Annotated	Anodyne	
CNC(=O)c1cn[nH]c1[C@]1(C)CCCN(Cc2nccn2C(C)C)C1	ZINC000299850969	EE	Annotated	Anodyne	
CNC(=O)c1cn[nH]c1[C@@]1(C)CCCN(Cc2nccn2C(C)C)C1	ZINC000299850970	EE	Annotated	Anodyne	
CNC(=O)[C@@]1(CCCc2ccccn2)CCN1Cc1coc(C)n1	ZINC000299851027	EE	Annotated	Anodyne	
CNC(=O)[C@]1(CCCc2ccccn2)CCN1Cc1coc(C)n1	ZINC000299851028	EE	Annotated	Anodyne	
CC(=O)N1CCC(C(=O)N2CCC[C@@H](Cc3ccccn3)C2)CC1	ZINC000299851060	EE	Annotated	Anodyne	
CC(=O)N1CCC(C(=O)N2CCC[C@H](Cc3ccccn3)C2)CC1	ZINC000299851062	EE	Annotated	Anodyne	
Cc1nc(CN2CC[C@@]2(CCCc2ccccn2)C(=O)N(C)C)co1	ZINC000299851065	EE	Annotated	Anodyne	
Cc1nc(CN2CC[C@]2(CCCc2ccccn2)C(=O)N(C)C)co1	ZINC000299851066	EE	Annotated	Anodyne	
OC12CCC(CC1)N(Cc1ccc(F)cc1)[C@@H]2CN1CCOCC1	ZINC000299851081	EE	Annotated	Anodyne	
OC12CCC(CC1)N(Cc1ccc(F)cc1)[C@H]2CN1CCOCC1	ZINC000299851082	EE	Annotated	Anodyne	
CCN(CC)C(=O)c1cc(C2(C)CCN(C(C)=O)CC2)nc(C)n1	ZINC000299851116	EE	Annotated	Anodyne	
O=C(C1CC1)[C@H](c1ccccc1F)N1CC[C@H]2C(=CC(=O)[S@]2=O)C1	ZINC000299851199	EE	Annotated	Mild	
O=C(C1CC1)[C@H](c1ccccc1F)N1CC[C@H]2C(=CC(=O)[S@@]2=O)C1	ZINC000299851200	EE	Annotated	Mild	
O=C(C1CC1)[C@H](c1ccccc1F)N1CC[C@@H]2C(=CC(=O)[S@@]2=O)C1	ZINC000299851201	EE	Annotated	Mild	
O=C(C1CC1)[C@H](c1ccccc1F)N1CC[C@@H]2C(=CC(=O)[S@]2=O)C1	ZINC000299851202	EE	Annotated	Mild	
CCN1Cc2cc(F)ccc2N(C[C@@H](O)C(F)(F)F)CCC1=O	ZINC000299851346	EE	Annotated	Anodyne	
CCN1Cc2cc(F)ccc2N(C[C@H](O)C(F)(F)F)CCC1=O	ZINC000299851347	EE	Annotated	Anodyne	
CNc1ccc(C[C@H]2CCCN(C(=O)c3c(C)noc3C)C2)nn1	ZINC000299851488	EE	Annotated	Anodyne	
CNc1ccc(C[C@@H]2CCCN(C(=O)c3c(C)noc3C)C2)nn1	ZINC000299851489	EE	Annotated	Anodyne	
NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1ccc(Cl)c(F)c1	ZINC000299851490	EE	Annotated	Anodyne	
NC(=O)[C@]1(c2cnccn2)CCCN1Cc1ccc(Cl)c(F)c1	ZINC000299851491	EE	Annotated	Anodyne	
CCOc1ccc(CN2CCOC[C@H]2c2[nH]ncc2C)cc1CO	ZINC000299851500	EE	Annotated	Anodyne	
CCOc1ccc(CN2CCOC[C@@H]2c2[nH]ncc2C)cc1CO	ZINC000299851501	EE	Annotated	Anodyne	
CCC(=O)N1CCO[C@@H](c2cc(Nc3nncs3)cc(C)n2)C1	ZINC000299851535	EE	Annotated	Anodyne	
CCC(=O)N1CCO[C@H](c2cc(Nc3nncs3)cc(C)n2)C1	ZINC000299851536	EE	Annotated	Anodyne	
CNc1cncc([C@@H]2CCCN2Cc2ccnc(N3CCCC3)n2)n1	ZINC000299851553	EE	Annotated	Anodyne	
CNc1cncc([C@H]2CCCN2Cc2ccnc(N3CCCC3)n2)n1	ZINC000299851554	EE	Annotated	Anodyne	
O=C(O)c1ccccc1-n1cc(CN2CC[C@H](c3cc[nH]n3)C2)cn1	ZINC000299851555	EE	Annotated	Anodyne	
O=C(O)c1ccccc1-n1cc(CN2CC[C@@H](c3cc[nH]n3)C2)cn1	ZINC000299851556	EE	Annotated	Anodyne	
CC(=O)N1N=C(c2ccco2)O[C@H]1C(=O)N(CC(C)C)CC(C)C	ZINC000299851577	EE	Annotated	Anodyne	
CC(=O)N1N=C(c2ccco2)O[C@@H]1C(=O)N(CC(C)C)CC(C)C	ZINC000299851578	EE	Annotated	Anodyne	
O=S1(=O)c2cccnc2O[C@@H](Cc2ccccc2)CN1CC1CC1	ZINC000299851986	EE	Annotated	Anodyne	
O=S1(=O)c2cccnc2O[C@H](Cc2ccccc2)CN1CC1CC1	ZINC000299851987	EE	Annotated	Anodyne	
CC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)OC(=O)[C@@]4(C[C@H]4C)[C@@H]3O)[C@@]2(C)CC1	ZINC000299852012	EE	Annotated	Reactive	
CN(C[C@]1(O)CCCN(c2ccccn2)C1)C(=O)Cc1ccsc1	ZINC000299852034	EE	Annotated	Anodyne	
CN(C[C@@]1(O)CCCN(c2ccccn2)C1)C(=O)Cc1ccsc1	ZINC000299852035	EE	Annotated	Anodyne	
CN(CCc1ccccn1)C(=O)c1cnn(-c2ccccc2F)c1N	ZINC000299852050	EE	Annotated	Anodyne	
Cc1ccc(CC(=O)N(C)C[C@]2(O)CCN(c3ccccn3)C2)s1	ZINC000299852091	EE	Annotated	Anodyne	
Cc1ccc(CC(=O)N(C)C[C@@]2(O)CCN(c3ccccn3)C2)s1	ZINC000299852092	EE	Annotated	Anodyne	
COCC(=O)N1CCC(=O)N(C2CCCC2)Cc2cc(F)ccc21	ZINC000299852131	EE	Annotated	Anodyne	
Cc1ccc(-n2ncc(C(=O)N(C)C3CCN(C)CC3)c2N)cc1C	ZINC000299852152	EE	Annotated	Anodyne	
O=C(CC1CCCC1)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1	ZINC000299852281	EE	Annotated	Anodyne	
CC(C)(C)OC[C@H]1CN(CC2CC2)S(=O)(=O)c2cnccc2O1	ZINC000299852294	EE	Annotated	Anodyne	
CC(C)(C)OC[C@@H]1CN(CC2CC2)S(=O)(=O)c2cnccc2O1	ZINC000299852295	EE	Annotated	Anodyne	
COC[C@@H](O)CN1CCC(=O)N(Cc2ccco2)Cc2ccccc21	ZINC000299852555	EE	Annotated	Anodyne	
COC[C@H](O)CN1CCC(=O)N(Cc2ccco2)Cc2ccccc21	ZINC000299852556	EE	Annotated	Anodyne	
CN(CCO)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1	ZINC000299852682	EE	Annotated	Mild	
C[C@H]1C(=O)[C@@]23C[C@H](O)[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3	ZINC000299852733	EE	Annotated	Anodyne	
COc1ccc(NC(=O)[C@@H]2OC(c3cccs3)=NN2C(C)=O)cc1	ZINC000299852844	EE	Annotated	Anodyne	
COc1ccc(NC(=O)[C@H]2OC(c3cccs3)=NN2C(C)=O)cc1	ZINC000299852845	EE	Annotated	Anodyne	
C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(N)=O)cc1	ZINC000299853176	EE	Annotated	Anodyne	
CCn1c(C)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000299854535	EE	Annotated	Anodyne	
CCn1c(C)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000299854537	EE	Annotated	Anodyne	
O=C(O)Cn1c(=O)c(CCc2ccc(O)cc2)nc2ccc(F)cc21	ZINC000299854910	EE	Annotated	Anodyne	
CCCn1c(=O)n(CC)c2ccc(C(=O)c3c(C)nn(C)c3O)cc21	ZINC000299855608	EE	Annotated	Anodyne	
CCc1cnc(-n2nc(OCCO)c(Cc3ccccc3)c2C)nc1	ZINC000299856832	EE	Annotated	Anodyne	
N#Cc1ccc(-c2ccc3c(c2)SC[C@H]2[C@H](CO)OC(=O)N32)cn1	ZINC000299858248	EE	Annotated	Mild	
Cc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n(C)c1	ZINC000299859161	EE	Annotated	Anodyne	
N#CCCCn1cnc(N)c2nc(Sc3ccccc3CO)nc1-2	ZINC000299859182	EE	Annotated	Mild	
O=C(O)c1ccccc1C(=O)OCc1cccc2c1CCOC2=O	ZINC000299860094	EE	Annotated	Anodyne	
CCOc1ccc(Cl)cc1S(=O)(=O)NC(=S)NC(C)C	ZINC000299860601	EE	Annotated	Anodyne	
CC1CCC(CN2C(=N)NC[C@@H]2CCCCN2CCNC2=N)CC1	ZINC000299860979	EE	Annotated	Anodyne	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC(=O)[C@H]2C/C=C1\CCOC1=O	ZINC000299861015	EE	Annotated	Anodyne	
CNCc1cc(S(=O)(=O)c2ccccc2)n(-c2ccccc2)n1	ZINC000299863865	EE	Annotated	Anodyne	
COc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1	ZINC000299865199	EE	Annotated	Mild	
COCCNC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1	ZINC000299865604	EE	Annotated	Anodyne	
O=C(NCc1ccc2cc(C(=O)NO)sc2c1F)c1ccc[nH]1	ZINC000299866073	EE	Annotated	Anodyne	
COc1cc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)ncn1	ZINC000299866084	EE	Annotated	Mild	
Cc1ncoc1C(=O)NCc1ccc2cc(C(=O)NO)sc2c1F	ZINC000299866620	EE	Annotated	Anodyne	
O=Cc1cn(Cc2cc(-c3ccccc3)cnc2N2CCOCC2)nn1	ZINC000299868276	EE	Annotated	Anodyne	
CC(C)n1cc(CC(P(=O)(O)O)P(=O)(O)O)c2ccccc21	ZINC000299869080	EE	Annotated	Anodyne	
N#Cc1ccc(-c2ccc3c(c2)OC[C@@H]2[C@@H](CO)SC(=O)N32)cn1	ZINC000299869357	EE	Annotated	Mild	
N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@@H](CO)SC(=O)N32)cn1	ZINC000299869358	EE	Annotated	Mild	
N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)SC(=O)N32)cn1	ZINC000299869359	EE	Annotated	Mild	
N#Cc1ccc(-c2ccc3c(c2)OC[C@@H]2[C@H](CO)SC(=O)N32)cn1	ZINC000299869360	EE	Annotated	Mild	
CCN1CCN(c2nnc(-c3cc(OC)ccc3OC)s2)CC1	ZINC000299870277	EE	Annotated	Anodyne	
CCCn1c(=O)n(CC)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21	ZINC000299870284	EE	Annotated	Anodyne	
O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccc(F)cc21	ZINC000299872054	EE	Annotated	Anodyne	
O=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]46	ZINC000299872480	EE	Annotated	Anodyne	 
O=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@@H]46	ZINC000299872481	EE	Annotated	Anodyne	 
O=C(N[C@@H]1CC[C@@H](O)CC1)c1cc(Cn2ccc3ccccc32)[nH]n1	ZINC000299872906	EE	Annotated	Anodyne	 
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1	ZINC000299879131	EE	Annotated	Anodyne	 
CC[C@H](C)[C@H](CO)NC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1	ZINC000299880954	EE	Annotated	Anodyne	 
CC[C@H](C)[C@@H](CO)NC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1	ZINC000299880955	EE	Annotated	Anodyne	 
CCOC(=O)C[C@H](C)Nc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C	ZINC000299881310	EE	Annotated	Anodyne	 
C[C@@H]1C(=O)O[C@@]2(c3ccc(Br)cc3)[C@H]1OC(=O)[C@@H]2C	ZINC000299881388	EE	Annotated	Anodyne	 
C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1	ZINC000299882497	EE	Annotated	Anodyne	 
C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1	ZINC000299882498	EE	Annotated	Anodyne	 
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@H](CO)[C@H](C)CC	ZINC000299885551	EE	Annotated	Anodyne	 
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@H](CO)[C@@H](C)CC	ZINC000299885552	EE	Annotated	Anodyne	 
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@@H](CO)[C@@H](C)CC	ZINC000299885553	EE	Annotated	Anodyne	 
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@@H](CO)[C@H](C)CC	ZINC000299885554	EE	Annotated	Anodyne	 
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@@H]1CCCC[C@H]1O	ZINC000299885792	EE	Annotated	Anodyne	 
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	ZINC000299887708	EE	Annotated	Anodyne	 
Cc1cccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3C(C)C)C[C@H]2C)c1	ZINC000003048979	EE	Annotated	Anodyne	 
CCCCSc1nnc2n(/N=C/c3ccc(O)c(OC)c3)cnn12	ZINC000003092644	EE	Annotated	Mild	 
COC(=O)NCCOC(=O)N(O)c1ccc(Br)cc1	ZINC000003157422	EE	Annotated	Anodyne	 
C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/C=C/c1ccc(N(C)C)cc1	ZINC000003181095	EE	Annotated	Clean	
CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2[N+](=O)[O-])ccc1OC(C)=O	ZINC000003193410	EE	Annotated	Anodyne	 
CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2[N+](=O)[O-])ccc1OC(C)=O	ZINC000003193412	EE	Annotated	Anodyne	 
Cc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1	ZINC000003195471	EE	Annotated	Mild	 
N#Cc1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1	ZINC000003260405	EE	Annotated	Mild	 
NC1=C(c2nc3ccccc3s2)C(=O)CN1C1CCC(O)CC1	ZINC000003260605	EE	Annotated	Mild	 
COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1ccco1	ZINC000003261564	EE	Annotated	Mild	 
N#CC(C(=O)COC(=O)c1ccc(O)cc1)=C1Nc2ccccc2N1	ZINC000003266813	EE	Annotated	Reactive	 
Cc1cccc(S(=O)(=O)N/N=c2\sc3ccccc3n2C)c1	ZINC000003354094	EE	Annotated	Anodyne	 
O=C(c1ccccc1)N1CCN(C(=S)NCc2ccco2)CC1	ZINC000003357241	EE	Annotated	Anodyne	 
CCOc1ccccc1NC(=O)Cn1nc(O)c2ccccc2c1=O	ZINC000003385996	EE	Annotated	Anodyne	 
C[C@H]1C[C@H]2CCN1C[C@H]2NC(=O)c1ncc(Br)s1	ZINC000301055062	EE	Annotated	Anodyne	 
C[C@@H]1C[C@H]2CCN1C[C@H]2NC(=O)c1ncc(Br)s1	ZINC000301055063	EE	Annotated	Anodyne	 
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000030728341	EE	Annotated	Mild	in-vitro
CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C	ZINC000030880333	EE	Annotated	Anodyne	 
C[C@]1(C=O)[C@H]2CC[C@@]3(C)O[C@@]14C(=O)c1cc(O)ccc1C(=O)C4=C[C@@H]23	ZINC000031168268	EE	Annotated	Mild	 
CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3	ZINC000031459051	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=C[C@@]14O[C@H]4CN3CCC2	ZINC000031719784	EE	Annotated	Anodyne	in-vitro biogenic
Cc1ccc(S(=O)(=O)ON/N=C2\[C@H]3CCCC[C@H]3[C@H]3O[C@@H]23)cc1	ZINC000031841037	EE	Annotated	Mild	
O[C@@]12c3ccccc3[C@@]1(N1CCOCC1)CCCCC21OCCCO1	ZINC000031851995	EE	Annotated	Anodyne	
O[C@]12c3ccccc3[C@@]1(N1CCOCC1)CCCCC21OCCCO1	ZINC000031851998	EE	Annotated	Anodyne	
O[C@@]12c3ccccc3[C@]1(N1CCOCC1)CCCCC21OCCCO1	ZINC000031852001	EE	Annotated	Anodyne	
O[C@]12c3ccccc3[C@]1(N1CCOCC1)CCCCC21OCCCO1	ZINC000031852004	EE	Annotated	Anodyne	
COC(=O)[C@@]12CN(C)[C@@H](C(C)(C)C)N1C(=O)O[C@@H]2c1ccccc1	ZINC000031852290	EE	Annotated	Anodyne	 
N#C[C@H](c1cc2c(cc1Br)OCO2)N1CCOCC1	ZINC000031861937	EE	Annotated	Mild	
N#C[C@@H](c1cc2c(cc1Br)OCO2)N1CCOCC1	ZINC000031861940	EE	Annotated	Mild	
O=[N+]([O-])C(=C(\Cl)NCCO)/C(Cl)=C(/Cl)Br	ZINC000031870613	EE	Annotated	Anodyne	
CSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1CN1CCOCC1	ZINC000031872363	EE	Annotated	Anodyne	
CC1(C)O[C@@H]2O[C@@H](C(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	ZINC000031872479	EE	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](C(=O)c3ccccc3)O[C@@H]2O1	ZINC000031872481	EE	Annotated	Anodyne	
CC1(C)O[C@@H]2O[C@H](C(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	ZINC000031872483	EE	Annotated	Anodyne	
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](C(=O)c3ccccc3)O[C@@H]2O1	ZINC000031872485	EE	Annotated	Anodyne	
C[C@@H]1N[C@@H](/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O	ZINC000031894836	EE	Annotated	Anodyne	
C[C@H]1N[C@@H](/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O	ZINC000031894841	EE	Annotated	Anodyne	
O=C1N[C@@H]2ON=C(c3ccccc3)[C@@H]2[C@@H]2ON=C(c3ccccc3)N12	ZINC000031898327	EE	Annotated	Anodyne	
O=C1N[C@H]2ON=C(c3ccccc3)[C@@H]2[C@@H]2ON=C(c3ccccc3)N12	ZINC000031898333	EE	Annotated	Anodyne	
O=C1N[C@@H]2ON=C(c3ccccc3)[C@H]2[C@@H]2ON=C(c3ccccc3)N12	ZINC000031898337	EE	Annotated	Anodyne	
O=C1N[C@H]2ON=C(c3ccccc3)[C@H]2[C@@H]2ON=C(c3ccccc3)N12	ZINC000031898343	EE	Annotated	Anodyne	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(Br)s1	ZINC000031899149	EE	Annotated	Mild	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1cc(Br)cs1	ZINC000031900395	EE	Annotated	Mild	
Cc1nnc2sc(SSc3nn4c(C)nnc4s3)nn12	ZINC000031910375	EE	Annotated	Reactive	
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1OC[C@@H](O)[C@H]1O	ZINC000032063964	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NCCc1nc[nH]c1I	ZINC000032253176	EE	Annotated	Anodyne	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000032276005	EE	Annotated	Mild	in-vitro
CN(Cc1ccncc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000032303491	EE	Annotated	Anodyne	
O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1F	ZINC000320327644	EE	Annotated	Anodyne	 
Cc1cccc(N2CCN(S(=O)(=O)c3cccc(O)c3)CC2)c1	ZINC000322059400	EE	Annotated	Anodyne	 
O=c1c2nccnc2ncn1Cc1cn[nH]c1-c1ccc(Cl)cc1	ZINC000032540659	EE	Annotated	Anodyne	 
Cc1cc2c(=O)n(CCc3nc(-c4cccnc4)no3)cnc2s1	ZINC000032561000	EE	Annotated	Anodyne	 
CCc1n[nH]c2c1CN(C(=O)c1nn3cc(C)cnc3c1Cl)CC2	ZINC000032561871	EE	Annotated	Anodyne	 
Cc1csc2c(=O)n(CCc3n[nH]c(-c4ccncc4)n3)cnc12	ZINC000032576314	EE	Annotated	Anodyne	 
O=C1CCC/C1=c1\s/c(=C\c2cccnc2)c(=O)n1-c1ccccc1	ZINC000032696083	EE	Annotated	Anodyne	 
Cc1ccc2cc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)nc2c1	ZINC000032977311	EE	Annotated	Anodyne	 
Cc1ccc2cc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(C)nc2c1	ZINC000032977312	EE	Annotated	Anodyne	 
CNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1	ZINC000328305564	EE	Annotated	Anodyne	 
CC[C@@H](C)NC(=O)Nc1ccc2c(c1)N(S(=O)(=O)CC)CC2	ZINC000033130117	EE	Annotated	Anodyne	 
CC[C@H](C)NC(=O)Nc1ccc2c(c1)N(S(=O)(=O)CC)CC2	ZINC000033130118	EE	Annotated	Anodyne	 
O=C(N/N=C\c1ccncc1)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1	ZINC000033285599	EE	Annotated	Reactive	 
C=c1c(C(=O)OC)c(O)/c(=C/c2cccs2)n1-c1ccccc1	ZINC000033286528	EE	Annotated	Anodyne	
O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C\c1cccnc1	ZINC000033304744	EE	Annotated	Reactive	 
O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C\c1ccncc1	ZINC000033304746	EE	Annotated	Reactive	 
Cc1ccc(S(=O)(=O)N/N=C\c2ccc3nccnc3c2)cc1	ZINC000033365807	EE	Annotated	Mild	 
O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1nc(O)c2ccccc2n1	ZINC000033661309	EE	Annotated	Reactive	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3[C@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000033698516	EE	Annotated	Anodyne	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]3O)[C@H]12	ZINC000033698784	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]3O)[C@@H]21	ZINC000033698785	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@@H]([C@@H]21)[C@@H]3O	ZINC000033698787	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@@H]3O)[C@@H]21	ZINC000033698789	EE	Annotated	Mild	in-man
CNCC(=O)Nc1ccc([C@@H]2NC(=O)C(C)(C)c3ccccc32)cc1	ZINC000033823795	EE	Annotated	Anodyne	 
CNCC(=O)Nc1ccc([C@H]2NC(=O)C(C)(C)c3ccccc32)cc1	ZINC000033823796	EE	Annotated	Anodyne	 
CS(=O)(=O)c1ccc(Nc2nnc(-c3ccccc3N)o2)cc1	ZINC000033829722	EE	Annotated	Anodyne	
CC1(C)C(=O)[C@@H](O)C[C@]2(C)[C@@H]1CC=C1C[C@@](C)([C@H](O)CO)CC[C@@H]12	ZINC000033831267	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]1([C@H](O)CO)C=C2CC[C@H]3[C@@](C)(C[C@@H](O)C[C@@]3(C)CO)[C@@H]2CC1	ZINC000033832139	EE	Annotated	Anodyne	in-vitro biogenic
COc1cc2c(c(OC)c1OC)[C@H](O)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@H]21	ZINC000033832994	EE	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C	ZINC000033943466	EE	Annotated	Anodyne	 
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)C/C=C/[C@@H]1C	ZINC000033943468	EE	Annotated	Anodyne	
C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000033953695	EE	Annotated	Anodyne	
CC(=O)O[C@@H](C)[C@H](/C=C1/C=C(C)C2=NCC[C@@H]3O[C@@]213)OC(=O)C(C)C	ZINC000033956185	EE	Annotated	Anodyne	in-vitro
CC(=O)O[C@@H](C)[C@@H](/C=C1/C=C(C)C2=NCC[C@@H]3O[C@@]213)OC(=O)C(C)C	ZINC000033956186	EE	Annotated	Anodyne	in-vitro
COc1ccc(C(=O)O[C@@H]2CC(C)=C(C=O)[C@H]2CC=O)cc1OC	ZINC000033968702	EE	Annotated	Reactive	
Nc1nc(-c2nccs2)c2nnn(Cc3ccccc3F)c2n1	ZINC000033993508	EE	Annotated	Anodyne	
N#C[C@@H](c1ccnc(N2CCNCC2)n1)c1nc2ccccc2s1	ZINC000033994032	EE	Annotated	Mild	
N#C[C@H](c1ccnc(N2CCNCC2)n1)c1nc2ccccc2s1	ZINC000033994033	EE	Annotated	Mild	
CC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1	ZINC000033997749	EE	Annotated	Anodyne	in-vitro
Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O	ZINC000034006054	EE	Annotated	Anodyne	 
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc2c1OCO2	ZINC000034042717	EE	Annotated	Reactive	
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc2c1OCO2	ZINC000034042718	EE	Annotated	Reactive	
Nc1nc(-c2ccco2)c2nnn(Cc3cccc([N+](=O)[O-])c3)c2n1	ZINC000034053752	EE	Annotated	Bother	
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)s1	ZINC000034054036	EE	Annotated	Anodyne	
O=C1C=C[C@H]2O[C@H]3CC(=O)[C@@H]1[C@@H]2C31Oc2cccc3cccc(c23)O1	ZINC000034059352	EE	Annotated	Mild	
C[C@H]1N[C@H](/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O	ZINC000034074274	EE	Annotated	Anodyne	
C[C@@H]1N[C@H](/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O	ZINC000034074276	EE	Annotated	Anodyne	
CNC(=O)[C@H](Oc1ccccc1Br)c1csnn1	ZINC000034093462	EE	Annotated	Anodyne	
CNC(=O)[C@@H](Oc1ccccc1Br)c1csnn1	ZINC000034093463	EE	Annotated	Anodyne	
O=C/C=C/c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000034093481	EE	Annotated	Reactive	
COC1=C/C(=C/NNC(=O)c2ccccc2-n2cccc2)C=CC1=O	ZINC000034098172	EE	Annotated	Reactive	 
Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c1	ZINC000034145527	EE	Annotated	Anodyne	
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000034148955	EE	Annotated	Anodyne	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C	ZINC000034182976	EE	Annotated	Mild	 
CC(C)=CCCc1ccc2c(c1)C(=O)C1=C(NCCS1(=O)=O)C2=O	ZINC000034189801	EE	Annotated	Mild	 
COC1=C/C(=C2/C=C(c3ccc(F)cc3)NC(N)=C2C#N)C=CC1=O	ZINC000034209443	EE	Annotated	Reactive	 
CCOC1=C/C(=C2/C=C(c3ccc(N)cc3)NC(N)=C2C#N)C=CC1=O	ZINC000034209465	EE	Annotated	Reactive	 
CC1(C)C=C(C(=O)NCCCNC(=O)c2cccs2)C(C)(C)N1	ZINC000034267809	EE	Annotated	Anodyne	
COc1ccc(SSC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000034280313	EE	Annotated	Reactive	 
COc1ccc(SSC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000034280314	EE	Annotated	Reactive	 
Cn1c(NCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)cc1=O	ZINC000034280428	EE	Annotated	Anodyne	 
COC(=O)c1c(OC)cc2c(c1C)C(=O)c1c(O)cccc1C2=O	ZINC000034285888	EE	Annotated	Clean	
C[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCCC(C)(C)[C@H]1C=O)COC3=O	ZINC000034287850	EE	Annotated	Mild	in-vitro biogenic
CC[C@H](O)[C@H](C)CC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O	ZINC000034385886	EE	Annotated	Anodyne	
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)[C@H](O)CCC4(C)C)OC1=O	ZINC000034386055	EE	Annotated	Anodyne	in-man endogenous
CCOCCc1ccc(OCCNC(=O)c2cc(C)nn2C)c(C)c1	ZINC000034425033	EE	Annotated	Anodyne	 
COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N+]3(C)[O-])[C@H]1O5	ZINC000034558702	EE	Annotated	Bother	
CCCCN(C(=N)N1CCCCC1)c1nc(C)c([N+](=O)[O-])c(=O)[nH]1	ZINC000034571785	EE	Annotated	Bother	 
C=C(CO)[C@@]1(O)C=C2C(=O)C[C@@H](C(C)C)[C@]2(C)C[C@H]2OC(=O)C[C@]21C	ZINC000034578035	EE	Annotated	Mild	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@@]3(CO)O[C@@H]3C[C@H]12	ZINC000034578037	EE	Annotated	Mild	
COc1c2c(cc3c1[C@H]1[C@H]4C(=CC[C@H]1OC3=O)CCN4C)OCO2	ZINC000034582219	EE	Annotated	Anodyne	
O=C1O/C(=C\c2ccc(O)c(O)c2)C(O)=C(c2ccc(O)cc2)C1=O	ZINC000034582427	EE	Annotated	Mild	 
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H](C(C)=O)[C@@H]1C[C@H]23	ZINC000034598727	EE	Annotated	Anodyne	
CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2c(F)cccc21	ZINC000034600056	EE	Annotated	Anodyne	
COc1cc([C@@H]2Oc3c(O)cc(/C=C/CO)cc3[C@H]2CO)ccc1O	ZINC000034620928	EE	Annotated	Anodyne	
C[C@@H]1CN2C[C@H]3CCC4=C5[C@@]6(CC[C@@]5(O)CC4=O)C(=O)[C@@H]1C[C@@H]2[C@@]36C	ZINC000034634570	EE	Annotated	Mild	
O=C(c1cc2ccn(Cc3ccc(F)cc3)c2cn1)N(O)CCCO	ZINC000034640561	EE	Annotated	Anodyne	
CCOc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1	ZINC000034646199	EE	Annotated	Anodyne	 
C/C=C(/CO)[C@@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1CO	ZINC000034649421	EE	Annotated	Anodyne	
CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1	ZINC000034659280	EE	Annotated	Anodyne	 
CCCCCCCCS(=O)(=O)C(Cl)(Cl)S(N)(=O)=O	ZINC000034718005	EE	Annotated	Mild	
COC(=O)C1=C(N2CC=CC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC	ZINC000034819626	EE	Annotated	Anodyne	
COc1cc(OC)c2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1	ZINC000034875247	EE	Annotated	Anodyne	
C/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1	ZINC000034913975	EE	Annotated	Mild	 
COc1ccc(CN2CC[C@@H]3C=CC[C@H](C(=O)O)[C@H]3C2=O)cc1OC	ZINC000034961276	EE	Annotated	Anodyne	 
O=C(NCCO)c1ccc(Nc2ncc(Br)s2)cc1	ZINC000034987400	EE	Annotated	Anodyne	
N#CCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2ccccc21	ZINC000003504286	EE	Annotated	Mild	
N#CCCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc21	ZINC000003504289	EE	Annotated	Mild	
COC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1	ZINC000003539613	EE	Annotated	Mild	 
Clc1ccccc1-c1nnn(CC#CI)n1	ZINC000003596919	EE	Annotated	Mild	 
Clc1cccc(-c2nnn(CC#CI)n2)c1	ZINC000003596921	EE	Annotated	Mild	 
Clc1ccc(-c2nnnn2CC#CI)cc1	ZINC000003596930	EE	Annotated	Mild	
Clc1ccc(-c2nnn(CC#CI)n2)cc1	ZINC000003596932	EE	Annotated	Mild	
CS(=O)(=O)ON1C(=O)/C(=C/c2ccccc2)N=C1c1ccccc1	ZINC000003633137	EE	Annotated	Mild	
NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCC1	ZINC000003633280	EE	Annotated	Anodyne	
Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1	ZINC000003641383	EE	Annotated	Anodyne	
N#Cc1c(-c2cccnc2)[nH]c(N2CCc3ccccc3C2)nc1=O	ZINC000003649610	EE	Annotated	Mild	
CO[C@]12C[C@@]3(CC[C@@H]1O)CC[C@@H]1c4c(cc(O)c(c43)O2)CCN1C	ZINC000003652456	EE	Annotated	Anodyne	
CCN(CC)CCCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12	ZINC000003660290	EE	Annotated	Anodyne	 
CCCCCS(=O)(=O)c1ccc(Cl)cc1[C@H]1NC(=O)NC1=O	ZINC000003795879	EE	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2cn[nH]c2-3)C(=O)O1	ZINC000003820984	EE	Annotated	Anodyne	
CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F	ZINC000003873317	EE	Annotated	Mild	in-vivo
NC(N)=Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	ZINC000003874320	EE	Annotated	Mild	in-vivo
CC1C[C@@H]([C@H](O)c2ccccn2)C(=O)[C@@H]([C@H](O)c2ccccn2)C1	ZINC000003895363	EE	Annotated	Anodyne	 
CC1C[C@@H]([C@H](O)c2ccccn2)C(=O)[C@H]([C@H](O)c2ccccn2)C1	ZINC000003895365	EE	Annotated	Anodyne	 
CC1C[C@H]([C@H](O)c2ccccn2)C(=O)[C@@H]([C@H](O)c2ccccn2)C1	ZINC000003895366	EE	Annotated	Anodyne	
COc1cc2c(C(=O)N3CCC(C)CC3)cn(C)c(=O)c2cc1OC	ZINC000003895579	EE	Annotated	Anodyne	 
CCn1cc(C(=O)N2CCCC2)c2cc(OC)c(OC)cc2c1=O	ZINC000003896431	EE	Annotated	Anodyne	 
C[C@H]1CCC[C@H](NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)[C@@H]1C	ZINC000003896579	EE	Annotated	Anodyne	 
C[C@H]1CCC[C@@H](NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)[C@@H]1C	ZINC000003896581	EE	Annotated	Anodyne	 
O=S1(=O)C[C@@H]2N=C(Nc3ccc(Br)cc3)S[C@H]2C1	ZINC000003907044	EE	Annotated	Anodyne	 
O=S1(=O)C[C@@H]2N=C(Nc3ccc(Br)cc3)S[C@@H]2C1	ZINC000003907045	EE	Annotated	Anodyne	 
COc1ccc(Cl)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000003907046	EE	Annotated	Anodyne	 
COc1ccc(Cl)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1	ZINC000003907047	EE	Annotated	Anodyne	 
COc1cccc(-c2cc(C(F)(F)F)nc(-n3nnnc3C)n2)c1	ZINC000003909587	EE	Annotated	Anodyne	 
CCCCN/C(N)=N\c1nc(-c2ccc(CNC(C)=O)o2)cs1	ZINC000003923000	EE	Annotated	Mild	
CNCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21	ZINC000003927116	EE	Annotated	Anodyne	
Fc1cc(F)cc(C#CCOc2nsnc2C23CN4C[C@H]2[C@H]3C4)c1	ZINC000003931556	EE	Annotated	Mild	
Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1	ZINC000003955767	EE	Annotated	Anodyne	 
CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1	ZINC000003955890	EE	Annotated	Anodyne	 
CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1	ZINC000003955906	EE	Annotated	Anodyne	 
CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cccn1C)CC2	ZINC000003955909	EE	Annotated	Anodyne	 
Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(=O)NC(C)C)C2)C1	ZINC000003955960	EE	Annotated	Anodyne	 
O=C(c1cnccn1)N1CCC2(CCCN(c3ccncc3)C2)CC1	ZINC000003956022	EE	Annotated	Anodyne	 
CS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1	ZINC000003956071	EE	Annotated	Mild	 
COCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1	ZINC000003956085	EE	Annotated	Mild	 
O=C(c1csnn1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1	ZINC000003956135	EE	Annotated	Anodyne	 
O=C(c1csnn1)N1CCC2(CCCN(c3ccccn3)C2)CC1	ZINC000003956163	EE	Annotated	Anodyne	 
COCC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1	ZINC000003956208	EE	Annotated	Mild	 
O=C(c1csnn1)N1CCC2(CCCN(c3ccncc3)C2)CC1	ZINC000003956243	EE	Annotated	Anodyne	 
O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1	ZINC000003956249	EE	Annotated	Anodyne	 
O=C(c1csnn1)N1CCC2(CC1)CCN(c1ccncc1)CC2	ZINC000003956285	EE	Annotated	Anodyne	 
O=C(c1csnn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1	ZINC000003956287	EE	Annotated	Anodyne	 
O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1	ZINC000003956359	EE	Annotated	Anodyne	 
CC(C)C(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	ZINC000003961904	EE	Annotated	Anodyne	
CCOC(=O)c1c(N(C)C(=O)CC)sc2c1CCN(C(C)=O)C2	ZINC000003964036	EE	Annotated	Anodyne	
[N-]=[N+]=N[C@H]1[C@H](O)CS[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H]1O	ZINC000003979240	EE	Annotated	Clean	
CC(=O)NC[C@H]1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1	ZINC000003981621	EE	Annotated	Anodyne	
Cc1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)on1	ZINC000003986862	EE	Annotated	Anodyne	
CC(=S)NC[C@H]1CN(c2ccc3c(c2)CC[C@@H](C)N3C=O)C(=O)O1	ZINC000003994579	EE	Annotated	Anodyne	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccncn2)cc1	ZINC000035001738	EE	Annotated	Anodyne	
COc1nc(N)nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1	ZINC000035010612	EE	Annotated	Mild	
C=C(CO)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)[C@@H]1O	ZINC000035028863	EE	Annotated	Mild	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000035032232	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O	ZINC000035032234	EE	Annotated	Mild	
O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1ccc(F)cc1F	ZINC000035075425	EE	Annotated	Anodyne	
Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])n1C	ZINC000035075790	EE	Annotated	Bother	
O=C1CC[C@@H](O)[C@@H]2[C@@H]1[C@@H](O)C=CC21Oc2cccc3cccc(c23)O1	ZINC000035086276	EE	Annotated	Anodyne	
COc1c2c(c(C=O)c3c(COC(C)=O)coc13)[C@@H](C)[C@@H]1O[C@@H]1[C@@H]2O	ZINC000035086411	EE	Annotated	Anodyne	
Cc1ccc(C(=O)O)cc1NC(=O)CCc1cc(O)c(O)c(O)c1	ZINC000035269403	EE	Annotated	Clean	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1Cl	ZINC000035323208	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1	ZINC000035323211	EE	Annotated	Anodyne	
CS/C(C)=N/OC(=O)NSNC(=O)O/N=C(\C)SC	ZINC000035328278	EE	Annotated	Mild	in-vitro
CNc1nc(N)nc2cc(-c3ccccc3S(C)(=O)=O)ccc12	ZINC000035812616	EE	Annotated	Anodyne	
NCCOc1ccc2sc3ccc(OCCN)cc3c(=O)c2c1	ZINC000035812787	EE	Annotated	Bother	 
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	ZINC000035824705	EE	Annotated	Mild	
CC1=C2C=C3[C@@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@]2(O)OC1=O	ZINC000035846111	EE	Annotated	Anodyne	
O=C1CSc2nnc(COc3ccc(Cl)cc3Cl)n2N1	ZINC000035936772	EE	Annotated	Anodyne	
Cc1nc(NC(=O)[C@@H](Cc2ccco2)NC(=O)CCl)sc1C	ZINC000035941951	EE	Annotated	Reactive	 
Cc1nc(NC(=O)[C@H](Cc2ccco2)NC(=O)CCl)sc1C	ZINC000035941952	EE	Annotated	Reactive	 
CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2cc(F)ccc21	ZINC000035949968	EE	Annotated	Anodyne	
O=[N+]([O-])O[C@@H]1C[C@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F	ZINC000036033878	EE	Annotated	Reactive	 
O=[N+]([O-])O[C@@H]1C[C@H]2[C@@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F	ZINC000036033879	EE	Annotated	Reactive	 
COc1ccc(-c2cnnc(N/N=C\c3ccc([N+](=O)[O-])o3)n2)cc1	ZINC000036066984	EE	Annotated	Mild	 
O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C12CC2)c1ccccc1Cl	ZINC000036076710	EE	Annotated	Anodyne	
CN(C)CCC1=CN2[C@@H]3C1=CC=C[C@@H]3c1ccccc1S2(=O)=O	ZINC000036093375	EE	Annotated	Anodyne	
CN(C)CCC1=CN2[C@H]3C1=CC=C[C@@H]3c1ccccc1S2(=O)=O	ZINC000036093376	EE	Annotated	Anodyne	
O=C(O)COc1ccc(Br)cc1C(=O)c1ccno1	ZINC000036127019	EE	Annotated	Anodyne	
COC(=O)C1=C(N2CC=CC2)[C@H]2c3ccccc3S[C@]12C(=O)OC	ZINC000036152479	EE	Annotated	Anodyne	
COC(=O)C1=C(N2CC=CC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC	ZINC000036152482	EE	Annotated	Anodyne	
COC(=O)C1=C(N2CC=CC2)[C@@H]2c3ccccc3S[C@@]12C(=O)OC	ZINC000036152486	EE	Annotated	Anodyne	
O=C1C=CCN(S(=O)(=O)c2ccccc2)[C@@H]1Cc1ccccc1	ZINC000036175739	EE	Annotated	Mild	
O=C1C=CCN(S(=O)(=O)c2ccccc2)[C@H]1Cc1ccccc1	ZINC000036175743	EE	Annotated	Mild	
O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1	ZINC000036184968	EE	Annotated	Bother	
CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1	ZINC000036188085	EE	Annotated	Anodyne	
COC1=C[C@]23CCN(C)[C@H](Cc4cc(OC)c(OC)cc42)C3=CC1=O	ZINC000036375305	EE	Annotated	Mild	 
COC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1CO	ZINC000036375346	EE	Annotated	Anodyne	 
CN1[C@H](C(=O)NCc2ccco2)C[C@H]2Cn3c(nc4ccccc43)[C@@H]21	ZINC000036378303	EE	Annotated	Anodyne	 
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@H]2CC[C@H](C)[C@@]13C	ZINC000036378619	EE	Annotated	Mild	 
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	ZINC000036378620	EE	Annotated	Mild	
C[C@H]1CC(=O)C2=C(CC[C@@]34O[C@@]23C(=O)c2cccc(O)c2[C@@H]4O)C1	ZINC000036378649	EE	Annotated	Mild	 
C[C@@H]1CC(=O)C2=C(CC[C@@]34O[C@@]23C(=O)c2cccc(O)c2[C@@H]4O)C1	ZINC000036378650	EE	Annotated	Mild	 
CCN1C(NCCCCO)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C	ZINC000036379144	EE	Annotated	Anodyne	
Cn1nnnc1Sc1ncnc2scc(Br)c12	ZINC000036380210	EE	Annotated	Anodyne	 
CN1CCN(C2CCN(Cc3ccc(O)c4ncccc34)CC2)CC1	ZINC000036380691	EE	Annotated	Anodyne	 
CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccn2)C1	ZINC000036380757	EE	Annotated	Anodyne	
NC(=O)C1CCN(c2nc(-c3ccccc3[N+](=O)[O-])cs2)CC1	ZINC000036380792	EE	Annotated	Bother	
COc1ccc(CCn2c(=S)nc(O)c3[nH]cnc32)cc1OC	ZINC000036380829	EE	Annotated	Anodyne	
COc1ccc(CCn2c(=S)[nH]c(=O)c3nccnc32)cc1OC	ZINC000036380854	EE	Annotated	Anodyne	
CCOC(=O)CN1C(=O)[C@]2(OCCC=C[C@H]2C)c2cc(OC)ccc21	ZINC000036381902	EE	Annotated	Anodyne	 
Nc1cccc[n+]1C(c1ccnc2ccccc12)[n+]1ccccc1N	ZINC000036382673	EE	Annotated	Anodyne	
C=CCN(C(=O)OC(C)(C)C)S(=O)(=O)NCc1ccccc1	ZINC000036382994	EE	Annotated	Mild	 
C=CCN(c1ccc(Br)cc1C(=O)OC)S(C)(=O)=O	ZINC000036383001	EE	Annotated	Mild	 
Cc1ccc(CN2[C@@H](Cc3ccccc3)C(=O)CS2(=O)=O)cc1	ZINC000036383072	EE	Annotated	Anodyne	 
Cc1ccccc1CN1Cc2cccc3c2[C@@H](CC1=O)[C@H](O)[C@H](O)C3	ZINC000036383101	EE	Annotated	Anodyne	 
O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(F)cc1)C[C@@H](O)[C@H]2O	ZINC000036383108	EE	Annotated	Anodyne	 
CC(C)NS(=O)(=O)c1cc(C(F)(F)F)ccc1/C=C/C(=O)O	ZINC000036383143	EE	Annotated	Anodyne	
C[C@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	ZINC000036384087	EE	Annotated	Anodyne	 
COCCNC(=O)c1cc(-c2ccccc2)n(Cc2cc(C)no2)n1	ZINC000036384177	EE	Annotated	Anodyne	 
COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1	ZINC000036384363	EE	Annotated	Anodyne	 
Cc1cc(F)ccc1N1CCC(N2CCN(C)[C@H](CCO)C2)CC1	ZINC000036384460	EE	Annotated	Anodyne	 
C/C=C/[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@H](C)[C@@H](OCOC)[C@@H]12	ZINC000036384613	EE	Annotated	Anodyne	
CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/NC(N)=S)=C1O	ZINC000036384847	EE	Annotated	Mild	 
CSc1ncc(CN2CCN(CC=C(C)C)[C@H](CCO)C2)cn1	ZINC000036385577	EE	Annotated	Anodyne	 
CC(C)CCN1CCN(C2CSCCSC2)C[C@H]1CCO	ZINC000036385597	EE	Annotated	Anodyne	 
CN(Cc1nc(-c2cnccn2)no1)C1CC(C)(C)NC(C)(C)C1	ZINC000036385609	EE	Annotated	Anodyne	 
Cc1cccc(-n2ccnc2CN2CCN(C(C)C)[C@H](CCO)C2)c1	ZINC000036385618	EE	Annotated	Anodyne	 
CC(C)=CCN1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO	ZINC000036385635	EE	Annotated	Anodyne	 
CSc1ncc(CN2CCN(C3CCCC3)[C@H](CCO)C2)cn1	ZINC000036385659	EE	Annotated	Anodyne	 
CC(=O)Nc1ccc(CN2CCN(CC(C)C)[C@H](CCO)C2)cc1	ZINC000036385688	EE	Annotated	Anodyne	 
Cc1ccc(CN2CCN(Cc3ccccn3)C[C@H]2CCO)cc1	ZINC000036385703	EE	Annotated	Anodyne	 
Cc1ccc(CN2CCN(Cc3cnc(C)s3)C[C@H]2CCO)o1	ZINC000036385745	EE	Annotated	Anodyne	 
CC(C)N1CCN(Cc2coc3ccccc3c2=O)C[C@H]1CCO	ZINC000036385774	EE	Annotated	Anodyne	 
CCOC(=O)CC/C(=N\NC(N)=O)c1ccc(OC)c(Cl)c1	ZINC000036386578	EE	Annotated	Reactive	 
Cc1ccc(C(=O)CN(CCC(=O)O)C(=O)c2ccncc2)cc1	ZINC000036387404	EE	Annotated	Anodyne	 
CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCCN3CCOCC3)c2C1	ZINC000036387443	EE	Annotated	Anodyne	 
CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NCCN3CCOCC3)c2C1	ZINC000036387444	EE	Annotated	Anodyne	 
C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1	ZINC000036387774	EE	Annotated	Anodyne	 
C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1	ZINC000036387775	EE	Annotated	Anodyne	 
Cc1ccc(CN2Cc3cccc4c3[C@@H](CC2=O)[C@H](O)[C@H](O)C4)cc1	ZINC000036388232	EE	Annotated	Anodyne	 
O=C(OCCc1cn(-c2cc3ccccc3oc2=O)nn1)C1CCC1	ZINC000036388934	EE	Annotated	Anodyne	 
CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CC/C=C\Cc2ccccc21	ZINC000036389190	EE	Annotated	Anodyne	 
CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CC/C=C\Cc2ccccc21	ZINC000036389191	EE	Annotated	Anodyne	 
CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C\Cc2ccccc21	ZINC000036389192	EE	Annotated	Anodyne	 
[O-][n+]1c2ccccc2c2n1CCN1CCO[C@]21c1ccc(Cl)cc1	ZINC000036389437	EE	Annotated	Anodyne	 
[O-][n+]1c2ccccc2c2n1CCN1CCO[C@@]21c1ccc(Cl)cc1	ZINC000036389438	EE	Annotated	Anodyne	 
O=C1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H]2OCCCN12	ZINC000036389443	EE	Annotated	Bother	 
O=C1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@@H]2OCCCN12	ZINC000036389444	EE	Annotated	Bother	 
O=C(CCC1=CCN(Cc2ccc(Br)cc2)C1=O)NO	ZINC000036423072	EE	Annotated	Bother	
CCCC[C@]1(O)C2=C3[C@@H](CC[C@@H]3N(C(C)=O)C(NC(C)=O)=N2)C[C@@H]1C	ZINC000036440258	EE	Annotated	Anodyne	
C/C=C(/C)C(=O)O[C@H]1C[C@@H](O)C2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C	ZINC000036453013	EE	Annotated	Mild	
CCOC(=O)/C(CCc1ccccc1)=N\NC(=O)c1ccncc1	ZINC000036460150	EE	Annotated	Reactive	
COC(=O)/C=C1/C(=O)N(c2cc(O)cc(O)c2O)c2ccccc21	ZINC000036472925	EE	Annotated	Clean	 
Cc1ccc(O)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1	ZINC000036475946	EE	Annotated	Mild	
CO[C@H]1/C=C/[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)[C@H](O)C/C=C/1C	ZINC000037538370	EE	Annotated	Anodyne	 
CO[C@H]1/C=C/[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)C[C@@H](O)/C=C/1C	ZINC000037538506	EE	Annotated	Anodyne	 
COc1ccc([C@H]2COc3cc(O)cc(O)c3C2=O)c(OC)c1OC	ZINC000037538891	EE	Annotated	Anodyne	 
COc1cccc(CN2C=CC(=CC3=c4ccccc4=NC3=O)C=C2)c1	ZINC000377466636	EE	Annotated	Anodyne	
COc1ccc(CN2C=CC(=CC3=c4ccccc4=NC3=O)C=C2)cc1	ZINC000377466654	EE	Annotated	Anodyne	
CCN(CC)CCNc1c(C#N)n(O)c2cc(Cl)ccc2[n+]1=O	ZINC000377576689	EE	Annotated	Mild	
O=C(OCc1ccoc1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12	ZINC000377602833	EE	Annotated	Anodyne	
O=C(OCc1ccco1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12	ZINC000377605792	EE	Annotated	Anodyne	
N#Cc1c(NC(=O)CCCCl)[n+](=O)c2ccc(Cl)cc2n1O	ZINC000377797419	EE	Annotated	Reactive	
C[C@H]1CCC[C@@H](C)N1[N+](=O)NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000377803478	EE	Annotated	Bother	
C[C@@H]1CCC[C@@H](C)N1[N+](=O)NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000377803479	EE	Annotated	Bother	
C[C@H]1CCC[C@H](C)N1[N+](=O)NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000377803480	EE	Annotated	Bother	
CCOc1ccc2c(c1)n1ncc(C(=O)c3cccs3)c1[nH][n+]2=O	ZINC000377803816	EE	Annotated	Anodyne	
CN1CCc2cn(C)c3c2C1=C/C(=N\CCc1ccc(O)cc1)C3=O	ZINC000377811867	EE	Annotated	Mild	
CN1CCc2cn(C)c3c2C1=C/C(=N/CCc1ccc(O)cc1)C3=O	ZINC000377811868	EE	Annotated	Mild	
O=[n+]1[nH]c2c(Br)cnn2c2cc(Br)ccc21	ZINC000377813299	EE	Annotated	Anodyne	
Cc1ccc2c(c1)n1ncc(C(=O)Oc3cccs3)c1[nH][n+]2=O	ZINC000377815893	EE	Annotated	Anodyne	
N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2cc(F)c(F)cc2n1O	ZINC000377819827	EE	Annotated	Mild	
CN(C)C(=O)Oc1ccc(-c2cn3c(=NC=O)cccc3n2C)cc1	ZINC000377819936	EE	Annotated	Anodyne	
CNC(=O)Oc1ccc(-c2cn3c(=NC(C)=O)cccc3n2C)cc1	ZINC000377820930	EE	Annotated	Anodyne	
COc1ccccc1COc1ccc2c(c1)n1ncc(F)c1[nH][n+]2=O	ZINC000377826564	EE	Annotated	Anodyne	
O=C(c1cccnc1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12	ZINC000377829922	EE	Annotated	Anodyne	
COc1ccc2c(c1)n(O)c(-c1ccc(OC)c(OC)c1)c(N)[n+]2=O	ZINC000377839996	EE	Annotated	Anodyne	
CNC(=O)Oc1cccc(-c2cn3c(=NC(C)=O)cccc3n2C)c1	ZINC000377841272	EE	Annotated	Anodyne	
O=[n+]1[nH]n(Cc2ccccc2)c(Br)c1Br	ZINC000377841291	EE	Annotated	Anodyne	
CCOC(=O)c1ccc2c(c1)n(O)c(C(C)=O)c(C(F)(F)F)[n+]2=O	ZINC000377845665	EE	Annotated	Anodyne	
CCOC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(F)c(F)cc2n1O	ZINC000377845788	EE	Annotated	Anodyne	
Cc1ccc2c(c1)n(O)c(C#N)c(NC(=O)c1cccs1)[n+]2=O	ZINC000377845791	EE	Annotated	Mild	
N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2ccc(F)cc2n1O	ZINC000377845801	EE	Annotated	Mild	
N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2cc(F)ccc2n1O	ZINC000377845808	EE	Annotated	Mild	
C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C\C(N)=O)cc1	ZINC000377853493	EE	Annotated	Anodyne	
C=CCOc1ccc2c(c1)n1ncc(C(=O)c3ccco3)c1[nH][n+]2=O	ZINC000377863586	EE	Annotated	Mild	
CCn1c(=O)n(Cc2nc3ccccc3n2CCO)c2ccccc21	ZINC000038142850	EE	Annotated	Anodyne	
C[C@H](O)CCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21	ZINC000038142853	EE	Annotated	Anodyne	
C[C@@H](O)CCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21	ZINC000038142854	EE	Annotated	Anodyne	
N#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1	ZINC000038147638	EE	Annotated	Mild	
COc1ccc(CCn2nnn[n+]2C2(c3ccc(C)cc3)CC2)cc1	ZINC000038149896	EE	Annotated	Anodyne	
O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1ccccc1F	ZINC000038149997	EE	Annotated	Anodyne	
C[C@@H]1CC/C(=N\Nc2ccccc2F)c2ncc(C(=O)O)c(=O)n21	ZINC000038153678	EE	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2ccccc2F)c2ncc(C(=O)O)c(=O)n21	ZINC000038153679	EE	Annotated	Mild	
Cc1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1	ZINC000038153700	EE	Annotated	Mild	
Cc1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1	ZINC000038153701	EE	Annotated	Mild	
C[C@@H]1CC/C(=N\Nc2ccc(F)cc2)c2ncc(C(=O)O)c(=O)n21	ZINC000038153702	EE	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2ccc(F)cc2)c2ncc(C(=O)O)c(=O)n21	ZINC000038153703	EE	Annotated	Mild	
COc1cc(OC)cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)c1	ZINC000038153958	EE	Annotated	Reactive	
COc1cc(OC)cc([C@@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)c1	ZINC000038153959	EE	Annotated	Reactive	
O=[N+]([O-])c1ccc(S(=O)(=O)NN/C=C2/C=Nc3ccccc32)cc1	ZINC000038179725	EE	Annotated	Bother	
C/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(C)cc1	ZINC000038204516	EE	Annotated	Mild	 
CCCCC(=O)N/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000038205073	EE	Annotated	Reactive	 
CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(OC)nc1)C(C)C	ZINC000038230543	EE	Annotated	Reactive	 
CC(C)=CCOc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1	ZINC000038243864	EE	Annotated	Anodyne	
Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(S(=O)(=O)c1ccccc1)C3=CC2=O	ZINC000038243927	EE	Annotated	Mild	
CN1[C@H]2Cc3cc4c(cc3[C@]1(O)Cc1cc3c(cc12)OCO3)OCO4	ZINC000038260360	EE	Annotated	Anodyne	in-vitro biogenic
C=C1C[C@@H](O)[C@H](O)C(=C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000038260612	EE	Annotated	Mild	 
O=C(Nc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2)C1CC1	ZINC000038266840	EE	Annotated	Anodyne	
CC[C@@]12CCc3c(c4ccccc4n3C)CCN(C[C@H](O)[C@H]1O)C2	ZINC000038275248	EE	Annotated	Anodyne	
CC(C)[C@H](N1CCOCC1)C(O)(c1cccnc1)c1cccnc1	ZINC000038278222	EE	Annotated	Anodyne	
CC(C)[C@@H](N1CCOCC1)C(O)(c1cccnc1)c1cccnc1	ZINC000038278223	EE	Annotated	Anodyne	
C=C(C)[C@H]1[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)[C@@]4(O)C(=O)C(=O)[C@]1(C)C(=O)[C@]234	ZINC000038297842	EE	Annotated	Mild	
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3[C@@H]2C=C2CCCC(C)(C)[C@@]23O)OC1=O	ZINC000038306565	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])C[C@@H]2O	ZINC000038306954	EE	Annotated	Bother	 
CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(C)cc1C	ZINC000038311863	EE	Annotated	Mild	
CCOCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1	ZINC000038317454	EE	Annotated	Reactive	 
COCCOc1ccnc2nc(CCc3cc(OC)ccn3)[nH]c12	ZINC000038387870	EE	Annotated	Anodyne	
C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000038421643	EE	Annotated	Anodyne	 
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@H](C(C)=O)[C@@H]1C[C@H]23	ZINC000038421864	EE	Annotated	Anodyne	
C=C(CO)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@]3(C)C=O)[C@@H]1O	ZINC000038493276	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@H]2O[C@@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@@]1(C)[C@@H](O)C(=O)[C@]32C	ZINC000038541653	EE	Annotated	Mild	
CC1(C)CC[C@H](O)[C@]2(C)[C@H]3Cc4occc4[C@H]4C(=O)O[C@@H](C[C@@]12O)[C@@H]43	ZINC000038618521	EE	Annotated	Anodyne	
COC[C@H]1CCCN1Cc1ccn(Cc2ccccc2)c(=O)c1O	ZINC000038692217	EE	Annotated	Anodyne	
COC1=CC(=CNNc2c(F)c(F)nc(F)c2F)C=C(OC)C1=O	ZINC000038758284	EE	Annotated	Mild	
C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3C(CO)(CO)CC(=O)C[C@@]3(C)[C@@H]2CC1	ZINC000038784077	EE	Annotated	Mild	 
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1[C@H]2OC(=O)C(C)C	ZINC000038784247	EE	Annotated	Mild	in-vitro biogenic
CCCCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	ZINC000038792489	EE	Annotated	Mild	
CCCCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	ZINC000038792490	EE	Annotated	Mild	
C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@]23C)[C@H]1C	ZINC000038821388	EE	Annotated	Mild	in-vitro biogenic
C=C1[C@H]2OC(=O)C=C(C)[C@H]2C[C@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@H]12	ZINC000038858322	EE	Annotated	Mild	
C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CC(=O)C[C@]46[C@@H]([C@H]2C(=O)[C@H]1C[C@H]36)N(C)C5	ZINC000038877020	EE	Annotated	Mild	
C/C=C\C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000038883579	EE	Annotated	Anodyne	in-vitro biogenic
CO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1I	ZINC000038894577	EE	Annotated	Anodyne	
CO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)[C@H](CO)C1	ZINC000038928128	EE	Annotated	Anodyne	
C/N=c1/c(S(=O)(=O)c2ccccc2)c(SC)nc2ccccn12	ZINC000038929197	EE	Annotated	Anodyne	 
CC1=C2C=C3CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@@]4(C)[C@@H]3C[C@H]2OC1=O	ZINC000039005909	EE	Annotated	Anodyne	
CC(C)(O)[C@]1(O)C=C2[C@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC1	ZINC000039006323	EE	Annotated	Anodyne	
Oc1ccc(CC[C@H]2C[C@H](O)[C@H](O)[C@@H](c3ccc(O)cc3)O2)cc1	ZINC000039092299	EE	Annotated	Anodyne	
C=C(C)[C@@H]1C(=O)[C@@]2(O)O[C@]3(C)O[C@]24[C@@H](C)CC[C@@H]2[C@@H](C)C[C@@H]1[C@@]24C3=O	ZINC000039137768	EE	Annotated	Mild	
COc1ccc2cn(C(C)(CO)CO)c3c2c1C(=O)c1ccoc1-3	ZINC000039158199	EE	Annotated	Anodyne	
C=C1[C@@H](O)C[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C\CO	ZINC000039158857	EE	Annotated	Mild	
Oc1ccc(CC[C@H]2C[C@@H](O)[C@H](O)[C@@H](c3ccc(O)cc3)O2)cc1	ZINC000039176902	EE	Annotated	Anodyne	in-vitro biogenic
O=C(NCCOCCO)c1cccnc1Oc1ccc(Cl)cc1	ZINC000039263283	EE	Annotated	Anodyne	 
Cc1ccccc1N/N=C1\CC[C@H](C)n2c1ncc(C(=O)O)c2=O	ZINC000039305377	EE	Annotated	Mild	
Cc1ccccc1N/N=C1\CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	ZINC000039305379	EE	Annotated	Mild	
CC(C)N1C=C2C(=Nc3ccc(F)cc3N=C2N2CCN(C)CC2)N1	ZINC000039336555	EE	Annotated	Anodyne	
CCn1nc(C)c(CCNc2cc(C3CCNCC3)ncn2)c1C	ZINC000039360006	EE	Annotated	Anodyne	 
CN1[C@H](CO)C[C@H](CNCc2ccc(CO)o2)[C@@H]1c1ccccc1F	ZINC000039372146	EE	Annotated	Anodyne	 
CCOC(=O)C[C@]12c3ccccc3C[C@](O)(c3ccccc31)N2O	ZINC000039418604	EE	Annotated	Anodyne	
COC[C@@H]1CCN(c2nc3nonc3nc2NCc2cccs2)C1	ZINC000039445566	EE	Annotated	Anodyne	 
COC[C@H]1CCN(c2nc3nonc3nc2NCc2cccs2)C1	ZINC000039445567	EE	Annotated	Anodyne	 
Cc1nc(C2CCNCC2)cc(N(C)Cc2nc(C(C)C)no2)n1	ZINC000039461579	EE	Annotated	Anodyne	 
Cc1nc(CN)cc(N2CCN(c3nc4ccccc4s3)CC2)n1	ZINC000039466484	EE	Annotated	Anodyne	 
CCCc1nnc(NC(=O)N2CCCN(c3ccncc3C)CC2)[nH]1	ZINC000039489842	EE	Annotated	Anodyne	 
Cc1c(C(=O)Nc2ccccc2CC(=O)O)sc2[nH]cnc(=O)c12	ZINC000391899091	EE	Annotated	Anodyne	in-vitro
CC(C)N1C[C@H](CNC(=O)Nc2nc(C3CCCCC3)n[nH]2)CC1=O	ZINC000039500062	EE	Annotated	Anodyne	 
CC(C)N1C[C@@H](CNC(=O)Nc2nc(C3CCCCC3)n[nH]2)CC1=O	ZINC000039500063	EE	Annotated	Anodyne	 
Cc1nc(CCN)cc(N(C)Cc2nccn2Cc2ccccc2)n1	ZINC000039508774	EE	Annotated	Anodyne	 
OCCN(Cc1ccc(F)cc1)c1cc(C2CCNCC2)ncn1	ZINC000039510196	EE	Annotated	Anodyne	 
Cc1nc([C@@H]2CCCNC2)cc(N(C)CCc2noc(C(C)C)n2)n1	ZINC000039516106	EE	Annotated	Anodyne	 
Cc1nc([C@H]2CCCNC2)cc(N(C)CCc2noc(C(C)C)n2)n1	ZINC000039516107	EE	Annotated	Anodyne	 
Cc1nc(NCc2cccc(-n3cncn3)c2)cc([C@@H]2CCCNC2)n1	ZINC000039551755	EE	Annotated	Anodyne	 
Cc1nc(NCc2cccc(-n3cncn3)c2)cc([C@H]2CCCNC2)n1	ZINC000039551757	EE	Annotated	Anodyne	 
OCC(CO)(CO)NCc1ccc2c3c(cccc13)-c1ccccc1-2	ZINC000039628070	EE	Annotated	Anodyne	
Cc1ccc(Cl)cc1-n1c(=O)cc(N2C[C@@H](C)O[C@H](C)C2)[nH]c1=O	ZINC000004003705	EE	Annotated	Anodyne	 
Cc1ccc(Cl)cc1-n1c(=O)cc(N2C[C@H](C)O[C@@H](C)C2)[nH]c1=O	ZINC000004003707	EE	Annotated	Anodyne	 
COc1ccc(-n2c(=O)cc(N3CCc4ccccc43)[nH]c2=O)cc1	ZINC000004004341	EE	Annotated	Anodyne	 
Cc1ccc(-n2c(=O)cc(N3CCc4ccccc4C3)[nH]c2=O)cc1	ZINC000004005070	EE	Annotated	Anodyne	aggregator
C[C@@H]1C(=O)O[C@@H]2[C@@H](C)C(=O)O[C@]12c1ccc(Br)cc1	ZINC000004009266	EE	Annotated	Anodyne	 
C[C@@H]1C(=O)O[C@]2(c3ccc(Br)cc3)[C@H](C)C(=O)O[C@H]12	ZINC000004009267	EE	Annotated	Anodyne	 
C[C@@H]1C(=O)O[C@H]2[C@@H](C)C(=O)O[C@]12c1ccc(Br)cc1	ZINC000004009268	EE	Annotated	Anodyne	 
C[C@@H]1C(=O)O[C@]2(c3ccc(Br)cc3)[C@H](C)C(=O)O[C@@H]12	ZINC000004009269	EE	Annotated	Anodyne	 
C[C@H]1C[C@H](C)CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1	ZINC000004033623	EE	Annotated	Anodyne	 
C[C@@H]1C[C@@H](C)CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1	ZINC000004033624	EE	Annotated	Anodyne	 
CC[C@@H](C)[C@H](CO)NC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1	ZINC000004045145	EE	Annotated	Anodyne	
CC[C@H](C)[C@H](CO)NC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1	ZINC000004045146	EE	Annotated	Anodyne	
C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049318	EE	Annotated	Anodyne	
C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049319	EE	Annotated	Anodyne	
C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049320	EE	Annotated	Anodyne	
C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049321	EE	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049354	EE	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049355	EE	Annotated	Anodyne	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049356	EE	Annotated	Anodyne	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1	ZINC000004049357	EE	Annotated	Anodyne	
O=C([C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1)N1CCOCC1	ZINC000004051915	EE	Annotated	Anodyne	
O=C([C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1)N1CCOCC1	ZINC000004051916	EE	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1	ZINC000004055218	EE	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1	ZINC000004055219	EE	Annotated	Anodyne	
O=C(NCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1	ZINC000004055220	EE	Annotated	Anodyne	
O=C(NCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1	ZINC000004055221	EE	Annotated	Anodyne	
CCCCN(CC)CCCNC(=O)C[C@H]1Nc2ccccc2NC1=O	ZINC000004056889	EE	Annotated	Anodyne	 
CCCCN(CC)CCCNC(=O)C[C@@H]1Nc2ccccc2NC1=O	ZINC000004056890	EE	Annotated	Anodyne	 
CCn1c(=O)cc(OCC(=O)NCc2ccco2)c2ccccc21	ZINC000004076036	EE	Annotated	Anodyne	 
CCn1ncc(C2=NO[C@H](C(=O)NCc3ccc(OC)cc3)C2)c1C	ZINC000004076443	EE	Annotated	Anodyne	 
CCn1ncc(C2=NO[C@@H](C(=O)NCc3ccc(OC)cc3)C2)c1C	ZINC000004076449	EE	Annotated	Anodyne	 
O=C(O[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccn1)c1cccs1	ZINC000004092779	EE	Annotated	Anodyne	 
O=C(O[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccn1)c1cccs1	ZINC000004092780	EE	Annotated	Anodyne	 
O=C(O[C@H](C(=O)NC[C@H]1CCCO1)c1ccccn1)c1cccs1	ZINC000004092781	EE	Annotated	Anodyne	 
O=C(O[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccn1)c1cccs1	ZINC000004092782	EE	Annotated	Anodyne	 
COc1cc2c(c(OC)c1OC)C(=O)O[C@@H]1CC=C3CCN(C)[C@H]3[C@H]21	ZINC000004097636	EE	Annotated	Anodyne	in-vitro
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	ZINC000004097887	EE	Annotated	Mild	in-vitro biogenic
CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CC=C[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@]213	ZINC000004097939	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]21CO1	ZINC000004098312	EE	Annotated	Mild	in-vitro biogenic
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000004102248	EE	Annotated	Mild	in-vitro
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1	ZINC000004103726	EE	Annotated	Bother	
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1	ZINC000004103727	EE	Annotated	Bother	
CN(C(=S)Nc1ccccc1)[C@@H]1CC[C@H](C2OCCO2)C[C@@H]1O	ZINC000004116766	EE	Annotated	Anodyne	 
CN(C(=S)Nc1ccccc1)[C@H]1CC[C@H](C2OCCO2)C[C@@H]1O	ZINC000004116768	EE	Annotated	Anodyne	 
CN(C(=S)Nc1ccccc1)[C@@H]1CC[C@@H](C2OCCO2)C[C@@H]1O	ZINC000004116769	EE	Annotated	Anodyne	 
CN(C(=S)Nc1ccccc1)[C@H]1CC[C@@H](C2OCCO2)C[C@@H]1O	ZINC000004116770	EE	Annotated	Anodyne	 
CC(=O)N1CCC(=O)Nc2c1cc(Br)cc2[N+](=O)[O-]	ZINC000004143433	EE	Annotated	Bother	 
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000004153397	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000004153398	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@H]1CCCC[C@@H]1O	ZINC000004153399	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@H]1CCCC[C@@H]1O	ZINC000004153400	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@H](CO)[C@H](C)CC	ZINC000004153864	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@H](CO)[C@@H](C)CC	ZINC000004153865	EE	Annotated	Anodyne	
CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@@H](CO)[C@@H](C)CC	ZINC000004153866	EE	Annotated	Anodyne	
CC(C)NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N	ZINC000004165067	EE	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	ZINC000004187969	EE	Annotated	Anodyne	
CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	ZINC000004187973	EE	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1	ZINC000004206700	EE	Annotated	Anodyne	
O=C(NCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1	ZINC000004206702	EE	Annotated	Anodyne	
O=C(NCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1	ZINC000004206705	EE	Annotated	Anodyne	
O=C(NCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1	ZINC000004206707	EE	Annotated	Anodyne	
CCCCCCC1=NOC[C@@]1(C)C(=O)NCCCN1CCCC1=O	ZINC000004214887	EE	Annotated	Anodyne	
CCCCCCC1=NOC[C@]1(C)C(=O)NCCCN1CCCC1=O	ZINC000004214889	EE	Annotated	Anodyne	
CS(=O)(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1	ZINC000004237934	EE	Annotated	Mild	 
O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccncc1)C2	ZINC000004238159	EE	Annotated	Anodyne	 
COc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1	ZINC000004238236	EE	Annotated	Anodyne	 
COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCC#N)c2n1	ZINC000004238457	EE	Annotated	Mild	 
CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1	ZINC000004238547	EE	Annotated	Anodyne	 
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1	ZINC000004238626	EE	Annotated	Mild	 
COc1ccc(-c2nc3cnc(N(C)C)nc3n(C3CC3)c2=O)cc1	ZINC000004238764	EE	Annotated	Anodyne	 
COCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21	ZINC000004238845	EE	Annotated	Anodyne	 
O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1C1CC1	ZINC000004238873	EE	Annotated	Anodyne	 
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1	ZINC000004238889	EE	Annotated	Anodyne	 
CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1	ZINC000004239054	EE	Annotated	Mild	 
CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1	ZINC000004239076	EE	Annotated	Mild	 
CN(C)C(=O)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1	ZINC000004239409	EE	Annotated	Anodyne	 
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c([S@](N)=O)c1	ZINC000004245641	EE	Annotated	Anodyne	 
CC(C)Oc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1	ZINC000004264474	EE	Annotated	Anodyne	 
Cc1ccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)cc1C	ZINC000004271764	EE	Annotated	Anodyne	 
CC(=O)[C@H]1[C@H](c2ccccc2Cl)NC(=O)N[C@]1(O)C(F)(F)F	ZINC000004278893	EE	Annotated	Anodyne	 
CC(=O)[C@H]1[C@@H](c2ccccc2Cl)NC(=O)N[C@]1(O)C(F)(F)F	ZINC000004278895	EE	Annotated	Anodyne	 
CCOC(=O)C/C(C)=N/Nc1ccc(-n2nc(C)c(C)c2C)nn1	ZINC000004314826	EE	Annotated	Mild	 
O=C(C[N+]12CCC(CC1)[C@H](CO)C2)c1ccc(Br)cc1	ZINC000004320785	EE	Annotated	Mild	 
O=C(C[N+]12CCC(CC1)[C@@H](CO)C2)c1ccc(Br)cc1	ZINC000004320786	EE	Annotated	Mild	 
COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1	ZINC000004337430	EE	Annotated	Anodyne	
C=CCn1c(O)c(C(=O)Nc2nnc(C)s2)c(=O)c2ccccc21	ZINC000004337946	EE	Annotated	Mild	
Cc1ccc(-c2nnn(CC(=O)Nc3cccc4cccnc34)n2)o1	ZINC000004375567	EE	Annotated	Anodyne	 
O=C(OCC(F)(F)C(F)F)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC1CC1	ZINC000004380963	EE	Annotated	Anodyne	 
Cc1sc2nc(C3CC3)nc(NCCNS(C)(=O)=O)c2c1C	ZINC000004388380	EE	Annotated	Anodyne	
Cc1ccccc1C(=O)c1cccn1CC(=O)NC[C@@H]1CCCO1	ZINC000004437303	EE	Annotated	Anodyne	
Cc1ccccc1C(=O)c1cccn1CC(=O)NC[C@H]1CCCO1	ZINC000004437314	EE	Annotated	Anodyne	
CC1=C(C(=O)N2CCC3(CC2)OCCO3)C2(CCC(C)CC2)OC1=O	ZINC000004437428	EE	Annotated	Anodyne	
CCN(C(=O)CN1CCCCC1)C1(C)C(=O)c2ccccc2C1=O	ZINC000004473327	EE	Annotated	Clean	 
N[S@](=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl	ZINC000004475230	EE	Annotated	Anodyne	 
CC(C)C[C@@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	ZINC000040368906	EE	Annotated	Mild	
CC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(Br)cc1	ZINC000040379122	EE	Annotated	Reactive	
COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2nccs2)n1	ZINC000040380035	EE	Annotated	Anodyne	
C[N+]1=C2C(c3ccc([N+](=O)[O-])cc3)=[N+]([O-])c3ccccc3N2CCC1	ZINC000040380289	EE	Annotated	Bother	
CO[C@H]1C(=O)N(SC)[C@H]1c1ccc(I)cc1	ZINC000040380391	EE	Annotated	Anodyne	
CC1(C)c2[nH]c3ccccc3c2C[C@@]23NC(=O)[C@]4(CCCN4C2=O)C[C@@H]13	ZINC000040391501	EE	Annotated	Anodyne	
COC(=O)c1c2c(n(-c3ccccc3)c1N)C(=O)c1ncccc1C2=O	ZINC000040391652	EE	Annotated	Clean	
O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1	ZINC000040392613	EE	Annotated	Anodyne	
O=C1CCC[C@H]1[C@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000040392928	EE	Annotated	Anodyne	
O=C1CCC[C@H]1[C@@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000040392929	EE	Annotated	Anodyne	
O=C1CCC[C@@H]1[C@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000040392930	EE	Annotated	Anodyne	
O=C1CCC[C@@H]1[C@@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000040392931	EE	Annotated	Anodyne	
CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1cccnc1C2=O	ZINC000040393141	EE	Annotated	Clean	
CC1(C)[C@H](n2cnc3ccccc3c2=O)CC[C@H]2[C@@H](O)CCCN21	ZINC000040393475	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3O	ZINC000040393668	EE	Annotated	Mild	
N=C(N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cn3)cc2)nc1	ZINC000040394071	EE	Annotated	Mild	
COC(=O)[C@@]1(c2cc3ccccc3[nH]2)COCC=C2CN(C)CC[C@@H]21	ZINC000040394502	EE	Annotated	Anodyne	
CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)CCOC	ZINC000040395292	EE	Annotated	Reactive	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)C2=C(O)C3=O	ZINC000040395473	EE	Annotated	Mild	in-vitro biogenic
CCOC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)N(CO)C2=O	ZINC000040395603	EE	Annotated	Anodyne	
CC[C@H]1N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3	ZINC000040402322	EE	Annotated	Anodyne	in-vitro
Cc1ccc2c(c1)/C(=N/NC(=S)NCc1ccccc1)C(=O)N2C	ZINC000040402362	EE	Annotated	Mild	
CCO[P@]1(=O)C(C#N)=NN(CC)C12C(=O)c1ccccc1C2=O	ZINC000040402820	EE	Annotated	Mild	
CCO[P@@]1(=O)C(C#N)=NN(CC)C12C(=O)c1ccccc1C2=O	ZINC000040402823	EE	Annotated	Mild	
O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cc(F)cc(F)c1	ZINC000040404022	EE	Annotated	Anodyne	
CCCCN1N=C(C(=O)c2cc(OC)ccc2N)C[C@H]1C(=O)OCC	ZINC000040404446	EE	Annotated	Anodyne	
CCCCN1N=C(C(=O)c2cc(OC)ccc2N)C[C@@H]1C(=O)OCC	ZINC000040404449	EE	Annotated	Anodyne	
Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CC[C@H](O)C2)n1	ZINC000040405083	EE	Annotated	Anodyne	
Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CC[C@@H](O)C2)n1	ZINC000040405086	EE	Annotated	Anodyne	
COC1=C(O)C(=O)c2c(O)c3c(c(OC)c2C1=O)C[C@@H](C)O[C@H]3C	ZINC000040407137	EE	Annotated	Mild	in-vitro biogenic
COC1=C(O)C(=O)c2c(O)c3c(c(OC)c2C1=O)C[C@H](C)O[C@H]3C	ZINC000040407140	EE	Annotated	Mild	 
COC1=C(O)C(=O)c2c(O)c3c(c(OC)c2C1=O)C[C@@H](C)O[C@@H]3C	ZINC000040407143	EE	Annotated	Mild	 
COC1=C(O)C(=O)c2c(O)c3c(c(OC)c2C1=O)C[C@H](C)O[C@@H]3C	ZINC000040407146	EE	Annotated	Mild	 
Cc1ccc2c(c1)/C(=N/NC(=S)NC1CCCCC1)C(=O)N2C	ZINC000040408954	EE	Annotated	Mild	
COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2nccs2)n1	ZINC000040412560	EE	Annotated	Anodyne	
Cc1ccc(-n2c(N)c(C#N)c3c2C(=O)c2ncccc2C3=O)cc1	ZINC000040420775	EE	Annotated	Mild	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C(=O)/C=C1\CCOC1=O	ZINC000040421063	EE	Annotated	Mild	
CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C[C@H](O)C[C@@]2(C)[C@@H]13	ZINC000040421076	EE	Annotated	Anodyne	
C[C@]1(O)CC[C@@]23[C@@H](CC[C@@H]4[C@]2(C)C[C@@H](O)C[C@@]4(C)CO)C[C@H]1[C@@H]3O	ZINC000040422392	EE	Annotated	Anodyne	 
CO[C@H]1CC=C2CCN3CC[C@H](O)c4cc5c(cc4[C@]23C1)OCO5	ZINC000040422936	EE	Annotated	Anodyne	
O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1	ZINC000040424203	EE	Annotated	Anodyne	
C=CCNC(=S)Nc1ccc(OCc2nnc(S)n2C)cc1	ZINC000040430402	EE	Annotated	Mild	
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO	ZINC000040464977	EE	Annotated	Anodyne	
CCc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CC/C2=N\Nc1ccccc1	ZINC000040465616	EE	Annotated	Mild	
CCc1nc2n(c(=O)c1C(N)=O)[C@H](C)CC/C2=N\Nc1ccccc1	ZINC000040465621	EE	Annotated	Mild	
COC(=O)CCC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1	ZINC000040465860	EE	Annotated	Anodyne	
CC(=O)Nc1cc2c(c(N3CCCC3)c1C#N)C[C@H](O)C(C)(C)O2	ZINC000040466260	EE	Annotated	Mild	
CC(=O)Nc1c([N+](=O)[O-])cc2c(c1N1CCCC1)C[C@H](O)C(C)(C)O2	ZINC000040466581	EE	Annotated	Bother	
COc1ccccc1N/N=C1\CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	ZINC000040466639	EE	Annotated	Mild	
COc1ccccc1N/N=C1\CC[C@H](C)n2c1ncc(C(=O)O)c2=O	ZINC000040466641	EE	Annotated	Mild	
Cc1cccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1	ZINC000040466751	EE	Annotated	Mild	
Cc1cccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1	ZINC000040466752	EE	Annotated	Mild	
Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)NO)cc1)[n+]2C	ZINC000040472472	EE	Annotated	Mild	
O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1	ZINC000040492299	EE	Annotated	Anodyne	
O[C@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1	ZINC000040492301	EE	Annotated	Anodyne	
N=C(N/N=C\c1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1	ZINC000040496331	EE	Annotated	Mild	
Cc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C)cc3C2=O)cc1	ZINC000040498130	EE	Annotated	Mild	
Cc1cccc(C)c1NC(=O)CNC(=O)C1=CC(C)(C)NC1(C)C	ZINC000040503505	EE	Annotated	Anodyne	
CCOC(=O)/C=C/c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000040505432	EE	Annotated	Clean	
CN1C(C(=O)Nc2ccccc2)=C(O)c2sccc2S1(=O)=O	ZINC000040514819	EE	Annotated	Anodyne	
CC[C@@H]1C(=O)N2C=CSC2=[N+](Cc2cc(OC)cc(OC)c2)C1=O	ZINC000040554788	EE	Annotated	Anodyne	
CC[C@H]1C(=O)N2C=CSC2=[N+](Cc2cc(OC)cc(OC)c2)C1=O	ZINC000040554790	EE	Annotated	Anodyne	
CC(C)C1=C[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2C1=O)C(=O)OC4	ZINC000040556768	EE	Annotated	Mild	
CC1(NC2=NS(=O)(=O)c3scc(Br)c3N2)CC1	ZINC000040565702	EE	Annotated	Anodyne	
CN1C(=O)N(c2ccc(F)cc2)C(=O)[C@]12OC(=O)c1ccccc12	ZINC000040567120	EE	Annotated	Anodyne	
CN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@]12OC(=O)c1ccccc12	ZINC000040567121	EE	Annotated	Anodyne	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H](O)[C@H]1Br	ZINC000040576144	EE	Annotated	Reactive	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H](O)[C@@H]1Br	ZINC000040576146	EE	Annotated	Reactive	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](O)[C@H]1Br	ZINC000040576148	EE	Annotated	Reactive	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](O)[C@@H]1Br	ZINC000040576150	EE	Annotated	Reactive	
CC(=O)NC[C@H]1CN(c2cc3c(cc2F)C(=O)CCCC3)C(=O)O1	ZINC000040576647	EE	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2F)CCCCC3=O)C(=O)O1	ZINC000040576786	EE	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCCC3=O)C(=O)O1	ZINC000040576994	EE	Annotated	Anodyne	
CNC(=O)[C@H](Oc1ccc(Br)cc1)c1csnn1	ZINC000040577196	EE	Annotated	Anodyne	
CNC(=O)[C@@H](Oc1ccc(Br)cc1)c1csnn1	ZINC000040577198	EE	Annotated	Anodyne	
Nn1c(CS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1	ZINC000040616221	EE	Annotated	Anodyne	
Cc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CC/C2=N\Nc1ccccc1	ZINC000040631430	EE	Annotated	Mild	
Cc1nc2n(c(=O)c1C(=O)O)[C@H](C)CC/C2=N\Nc1ccccc1	ZINC000040631433	EE	Annotated	Mild	
C[C@H]1O[C@@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000040631456	EE	Annotated	Anodyne	
C[C@@H]1O[C@@H](SCCC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000040631457	EE	Annotated	Anodyne	
C[C@@H](S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F	ZINC000040632170	EE	Annotated	Anodyne	
C[C@H](S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F	ZINC000040632172	EE	Annotated	Anodyne	
CCCC[C@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	ZINC000040632362	EE	Annotated	Mild	
COc1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1	ZINC000040639353	EE	Annotated	Mild	
COc1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1	ZINC000040639355	EE	Annotated	Mild	
CCOC(=O)C(=O)Nc1nc(-c2ccccc2C(=O)OC)cs1	ZINC000040640433	EE	Annotated	Anodyne	
CC1(C)C=C(C(=O)NCCCCNC(=O)c2cccs2)C(C)(C)N1	ZINC000040640700	EE	Annotated	Anodyne	
C[C@@H]1CC/C(=N\N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21	ZINC000040641074	EE	Annotated	Mild	
C[C@@H]1CC/C(=N/N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21	ZINC000040641077	EE	Annotated	Mild	
C[C@H]1CC/C(=N\N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21	ZINC000040641080	EE	Annotated	Mild	
C[C@H]1CC/C(=N/N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21	ZINC000040641083	EE	Annotated	Mild	
CN1CCN(Cc2ccc(Cl)cc2Cl)[C@H](C2=NCCN2C)C1	ZINC000040656486	EE	Annotated	Anodyne	
C[C@H]1C(C(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1ccccc1	ZINC000040701127	EE	Annotated	Anodyne	
C[C@@H]1C(C(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1ccccc1	ZINC000040701129	EE	Annotated	Anodyne	
O=C1C[C@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]12	ZINC000040738206	EE	Annotated	Anodyne	 
C[C@@H]1Cc2cc(N(C)N(C)C)c(F)cc2-c2cc(=O)c(C(=O)O)cn21	ZINC000040741569	EE	Annotated	Anodyne	
CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCCC3=O)C(=O)O1	ZINC000040753669	EE	Annotated	Anodyne	
CCC1=C(C)C(=O)[C@](C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O	ZINC000040764057	EE	Annotated	Mild	
COc1ccc(CCn2nnn[n+]2-c2ccc(C(C)(C)C)cc2)cc1	ZINC000040764203	EE	Annotated	Anodyne	
COc1ccc(CCn2nnn[n+]2-c2cccc(C(C)(C)C)c2)cc1	ZINC000040764403	EE	Annotated	Anodyne	
C[C@@H]1CC/C(=N\Nc2ccccc2)c2ncc(CC(=O)O)c(=O)n21	ZINC000040791237	EE	Annotated	Mild	
C[C@H]1CC/C(=N\Nc2ccccc2)c2ncc(CC(=O)O)c(=O)n21	ZINC000040791238	EE	Annotated	Mild	
O=C1[C@@]2(CO2)[C@H]2C[C@@H](c3ccccc3)[C@]1(CO)C=C2Br	ZINC000040822873	EE	Annotated	Anodyne	
O=C1[C@@]2(CO2)[C@H]2C[C@H](c3ccccc3)[C@]1(CO)C=C2Br	ZINC000040822876	EE	Annotated	Anodyne	
CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1ncccc1C2=O	ZINC000040828281	EE	Annotated	Clean	
Oc1ccc(CC[C@H]2C[C@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O2)cc1	ZINC000040829553	EE	Annotated	Anodyne	
Oc1ccc(CC[C@H]2C[C@@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O2)cc1	ZINC000040829555	EE	Annotated	Anodyne	in-vitro biogenic
Oc1cc(O)c(CN2CCSCC2)cc1CN1CCSCC1	ZINC000040829636	EE	Annotated	Clean	
CCOC(=O)N1CCC(N(Cc2ccc(O)cc2)C(=O)N(C)C)CC1	ZINC000040834333	EE	Annotated	Anodyne	
Nn1c(S[C@H](C(=O)O)c2ccccc2)nc2ccsc2c1=O	ZINC000040834737	EE	Annotated	Anodyne	
Nn1c(S[C@@H](C(=O)O)c2ccccc2)nc2ccsc2c1=O	ZINC000040834739	EE	Annotated	Anodyne	
CCOC(=O)c1sc(N)c(C(=O)NNc2nc(C)cs2)c1C	ZINC000040835781	EE	Annotated	Reactive	
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3	ZINC000040836097	EE	Annotated	Mild	in-vitro biogenic
CC1(C)c2[nH]c3ccccc3c2C[C@@]23NC(=O)[C@]4(CCCN4C2=O)C[C@H]13	ZINC000040836496	EE	Annotated	Anodyne	
CC1=C(C)C(=O)c2c(nc(CS(=O)(=O)c3ccccc3)n2C)C1=O	ZINC000040845113	EE	Annotated	Mild	
C=C1[C@H](O)C[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C\CO	ZINC000040845210	EE	Annotated	Mild	
C/C=C/C=C/C(=O)O[C@H]1CCCC[C@H](O)[C@H](O)[C@@H](CCC)OC1=O	ZINC000040845394	EE	Annotated	Anodyne	
CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2	ZINC000040845864	EE	Annotated	Mild	
Cc1ccc2oc(=O)cc(CC(=O)N/N=C/c3ccccc3O)c2c1	ZINC000040846538	EE	Annotated	Reactive	
C=C(C)OC(=O)[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1	ZINC000040848025	EE	Annotated	Mild	
CN(C)c1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1	ZINC000040848038	EE	Annotated	Anodyne	
C=C[C@]1(CO)C[C@@H](O)[C@@H]2[C@H](CC[C@H]3[C@H]2CCC[C@]3(C)C(=O)OC)O1	ZINC000040848846	EE	Annotated	Mild	
CCCC(=O)CCC1=C(O)C(=O)c2cc(O)c(OC)c(O)c2C1=O	ZINC000040861868	EE	Annotated	Mild	 
C[C@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)O	ZINC000040861917	EE	Annotated	Anodyne	
C[C@@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)O	ZINC000040861919	EE	Annotated	Anodyne	
Nn1c(S[C@H](C(=O)O)c2ccccc2)nc2ccccc2c1=O	ZINC000040864083	EE	Annotated	Anodyne	
Nn1c(S[C@@H](C(=O)O)c2ccccc2)nc2ccccc2c1=O	ZINC000040864085	EE	Annotated	Anodyne	
CCOC(=O)c1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000040864103	EE	Annotated	Anodyne	
COc1ccc2c(c1OC)C(=O)C1=C(O[C@@H](C(C)=C(C)C)[C@H]1O)C2=O	ZINC000040864256	EE	Annotated	Mild	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	ZINC000040872451	EE	Annotated	Mild	
COC(=O)[C@@]12COCC[C@H]3[C@@H]1CCN[C@H]3c1c2[nH]c2ccccc12	ZINC000040872597	EE	Annotated	Anodyne	
O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F	ZINC000040873860	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H]2CC[C@@]3(C)CO[C@H](O2)[C@@H]13	ZINC000040873989	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H]2CC[C@@]3(C)CO[C@@H](O2)[C@@H]13	ZINC000040873991	EE	Annotated	Mild	
CC(C)OCCCNc1nc(OCCCN)cc(OC(C)C)n1	ZINC000040874799	EE	Annotated	Anodyne	
C[C@@H]1[C@H](O)C(=O)[C@H]2C(C=O)=CCC3=C([C@@H](C)CO)CC[C@@]3(C)C[C@H]12	ZINC000040875668	EE	Annotated	Reactive	 
C[C@H](CO)C1=C2CC=C(C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1	ZINC000040875672	EE	Annotated	Reactive	in-vitro biogenic
COC(=O)c1ccc(CNC(=O)c2ccc(/C=C/C(C)=O)[nH]2)cc1	ZINC000040875774	EE	Annotated	Mild	
COC(=O)c1ccc(CNC(=O)c2cc(/C=C/C(C)=O)c[nH]2)cc1	ZINC000040875777	EE	Annotated	Mild	
CN1CCC=C([C@@H]2CN(C(=S)Nc3ccccc3F)CCO2)C1	ZINC000040875877	EE	Annotated	Anodyne	
CN1CCC=C([C@H]2CN(C(=S)Nc3ccccc3F)CCO2)C1	ZINC000040875879	EE	Annotated	Anodyne	
CN1CCC=C([C@@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)C1	ZINC000040875882	EE	Annotated	Anodyne	
CN1CCC=C([C@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)C1	ZINC000040875885	EE	Annotated	Anodyne	
CCOc1cc(OCCN(C)C)nc(NCCCOC(C)C)n1	ZINC000040876381	EE	Annotated	Anodyne	
C=C1CO[C@H]2[C@@H]3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H]3OC(=O)C[C@@]3(C)[C@@]12O	ZINC000040877742	EE	Annotated	Mild	
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1	ZINC000040877759	EE	Annotated	Mild	
Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(Cl)cc1	ZINC000040878315	EE	Annotated	Reactive	
CCOc1cc(OCCCCN)nc(NCCCOC(C)C)n1	ZINC000040878420	EE	Annotated	Anodyne	
CC(C)OCCCNc1nc(OCCN(C)C)cc(OC(C)C)n1	ZINC000040878422	EE	Annotated	Anodyne	
COc1ccccc1NC(=S)N1CCO[C@H](C2=CCCN(C)C2)C1	ZINC000040879898	EE	Annotated	Anodyne	
COc1ccccc1NC(=S)N1CCO[C@@H](C2=CCCN(C)C2)C1	ZINC000040879902	EE	Annotated	Anodyne	
COc1cccc(NC(=S)N2CCO[C@H](C3=CCCN(C)C3)C2)c1	ZINC000040879906	EE	Annotated	Anodyne	
COc1cccc(NC(=S)N2CCO[C@@H](C3=CCCN(C)C3)C2)c1	ZINC000040879911	EE	Annotated	Anodyne	
COc1ccc(NC(=S)N2CCO[C@H](C3=CCCN(C)C3)C2)cc1	ZINC000040879915	EE	Annotated	Anodyne	
COc1ccc(NC(=S)N2CCO[C@@H](C3=CCCN(C)C3)C2)cc1	ZINC000040879921	EE	Annotated	Anodyne	
CCc1c(C)[nH]c(=O)c(NNC(N)=S)c1Cc1cccc(C)c1	ZINC000040880989	EE	Annotated	Anodyne	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@H]2O	ZINC000040892353	EE	Annotated	Mild	
CNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1	ZINC000040893391	EE	Annotated	Anodyne	
C[C@@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12	ZINC000040893986	EE	Annotated	Anodyne	
Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCNCC2)n1	ZINC000040894482	EE	Annotated	Anodyne	
Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(C)CCO)n1	ZINC000040895281	EE	Annotated	Anodyne	
O=C(C#Cc1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO	ZINC000040895811	EE	Annotated	Mild	
O=C1[C@@H]2C=C(Br)[C@@H](C[C@@H]2OCCCCCCO)[C@]12CO2	ZINC000040898159	EE	Annotated	Anodyne	
OCC#CCSc1cnc2ccccc2c1SCC#CCO	ZINC000040898342	EE	Annotated	Mild	
COc1ccc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cn1	ZINC000040900533	EE	Annotated	Anodyne	
COc1ccc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cn1	ZINC000040900536	EE	Annotated	Anodyne	
Nn1c(CS(=O)(=O)c2ccccc2)nnc1-c1ccccc1Cl	ZINC000040900906	EE	Annotated	Anodyne	
CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(OC)cccc1C2=O	ZINC000040913909	EE	Annotated	Mild	
C=CCN1CCN(c2ccc([C@@H]3CC(C(=O)OCC)=NO3)cc2)CC1	ZINC000040917464	EE	Annotated	Mild	
C=CCN1CCN(c2ccc([C@H]3CC(C(=O)OCC)=NO3)cc2)CC1	ZINC000040917466	EE	Annotated	Mild	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)[C@@H](O)CCC3=O	ZINC000040917800	EE	Annotated	Mild	
O=C(/C=C/c1ccccn1)c1ccc(O)c(CN2CCOCC2)c1O	ZINC000040918618	EE	Annotated	Mild	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(=O)CC[C@H]3O	ZINC000040918707	EE	Annotated	Mild	
Cc1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c1C#N	ZINC000040919301	EE	Annotated	Mild	
C[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@H]1CC[C@@H]1COC(=O)C1	ZINC000040934474	EE	Annotated	Anodyne	
C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C(=O)O)c1CO2	ZINC000040934922	EE	Annotated	Clean	
COc1ccc2c(c1)C(=O)[C@@](O)(OC)[C@](OC)(c1ccccc1)O2	ZINC000040937386	EE	Annotated	Anodyne	
COc1ccc2c(c1)C(=O)[C@](O)(OC)[C@](OC)(c1ccccc1)O2	ZINC000040937388	EE	Annotated	Anodyne	
COc1ccc2c(c1)C(=O)[C@@](O)(OC)[C@@](OC)(c1ccccc1)O2	ZINC000040937390	EE	Annotated	Anodyne	
COc1ccc2c(c1)C(=O)[C@](O)(OC)[C@@](OC)(c1ccccc1)O2	ZINC000040937392	EE	Annotated	Anodyne	
CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(O)C[C@H]3C[C@@]21CC[C@]3(C)O	ZINC000040939012	EE	Annotated	Anodyne	 
CCCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC	ZINC000040943207	EE	Annotated	Anodyne	
Cc1nc2cc(C(=O)N/N=C\c3ccc(C)o3)c([N+](=O)[O-])cc2[nH]1	ZINC000040943630	EE	Annotated	Reactive	
COC1=C[C@@H](O)C[C@@H](C)[C@]12Oc1c(Cl)c(O)cc(OC)c1C2=O	ZINC000040949402	EE	Annotated	Anodyne	
CN(c1ccc2c(c1)CCNCC2)S(=O)(=O)c1ccccc1F	ZINC000040950232	EE	Annotated	Anodyne	
C[C@]1(O)CC[C@@]23C[C@@H]1C[C@]2(O)CC[C@@H]1[C@]3(C)C[C@@H](O)C[C@@]1(C)CO	ZINC000040952067	EE	Annotated	Anodyne	 
CCOc1c(C(=O)OC)cc([N+](=O)[O-])c(/N=C(/C)O)c1[N+](=O)[O-]	ZINC000040954425	EE	Annotated	Mild	
C=C1C[C@@H](O)[C@@H]2O[C@]2(C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000040956110	EE	Annotated	Mild	
C=C1C[C@@H](O)[C@H]2O[C@]2(C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000040956116	EE	Annotated	Mild	
C=C1C[C@@H](O)[C@H]2O[C@@]2(C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000040956119	EE	Annotated	Mild	
Nc1ccnc(N2CCC(N(C(=O)C3CC3)c3ccccn3)CC2)c1	ZINC000040956477	EE	Annotated	Anodyne	
CCOCCOC(=O)c1c(CC)nn(-c2ccc([N+](=O)[O-])cc2)c1N	ZINC000040972377	EE	Annotated	Bother	
O=c1cc(O)c2ccc3c(c2o1)[C@@H](O)[C@@H](O)C1(CCCCCC1)O3	ZINC000040973769	EE	Annotated	Anodyne	
O=C(O)/C=C/c1ccc(O)c2c1[C@H]1C(=O)c3cc(O)c(O)cc3[C@@H]1O2	ZINC000040974386	EE	Annotated	Clean	
O=C(O)/C=C/c1ccc(O)c2c1[C@@H]1C(=O)c3cc(O)c(O)cc3[C@@H]1O2	ZINC000040974387	EE	Annotated	Clean	
O=C(O)/C=C/c1ccc(O)c2c1[C@H]1C(=O)c3cc(O)c(O)cc3[C@H]1O2	ZINC000040974389	EE	Annotated	Clean	
O=C(O)/C=C/c1ccc(O)c2c1[C@@H]1C(=O)c3cc(O)c(O)cc3[C@H]1O2	ZINC000040974391	EE	Annotated	Clean	
CO[C@H]1C(=O)N(SC)[C@H]1c1cccc(I)c1	ZINC000040976356	EE	Annotated	Anodyne	
CC(C)(C)C(=O)/C(C#N)=C/N1CCN(C(=O)c2ccco2)C1=S	ZINC000040977379	EE	Annotated	Reactive	
C=C(CO)[C@]12C=C3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@@H](O)[C@@]1(C)CC(=O)O2	ZINC000040980038	EE	Annotated	Mild	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCCCN)[C@@H]2CC1	ZINC000040980818	EE	Annotated	Anodyne	
O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cccc(F)c1	ZINC000042920812	EE	Annotated	Anodyne	
COc1cc(C(=O)CCO)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2CO	ZINC000042921745	EE	Annotated	Anodyne	
O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1ccc(F)cc1	ZINC000042922348	EE	Annotated	Anodyne	
O=C(O)c1noc(-c2cccc(I)c2)c1CO	ZINC000042922440	EE	Annotated	Anodyne	
O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1ccccc1F	ZINC000043010132	EE	Annotated	Anodyne	
CC(C)n1c(=O)n(C(=O)NC2C[C@@H]3CC[C@H](C2)N3)c2ccccc21	ZINC000043015501	EE	Annotated	Anodyne	
O=C(Oc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	ZINC000043017247	EE	Annotated	Anodyne	
CC(C)(CC(=O)NC1CC1)CC(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	ZINC000043017717	EE	Annotated	Anodyne	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1	ZINC000043021014	EE	Annotated	Anodyne	
CC(=O)N1CCN(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)CC1	ZINC000043021259	EE	Annotated	Clean	
CCN(CC)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	ZINC000043025779	EE	Annotated	Mild	
CCN(CC)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	ZINC000043025783	EE	Annotated	Mild	
CCn1ccnc1CN1CCN(Cc2cccs2)[C@H](CCO)C1	ZINC000043058642	EE	Annotated	Anodyne	 
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)-c1ccccc1C2	ZINC000043060921	EE	Annotated	Anodyne	
CCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)O)cc12	ZINC000043061320	EE	Annotated	Anodyne	
CCOC(=O)c1c(C)oc2cc(OS(=O)(=O)O)c(OC)cc12	ZINC000043062185	EE	Annotated	Anodyne	
CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(-c3ccccc3)cc12	ZINC000043069260	EE	Annotated	Anodyne	
N#Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1	ZINC000043073362	EE	Annotated	Mild	
Cc1c(CN2CCN(C(=O)NCCO)CC2)sc2ccccc12	ZINC000043078280	EE	Annotated	Anodyne	
Cc1ccc2c(c1)n1ncc(C(=O)Oc3cccs3)c1n[n+]2[O-]	ZINC000043078961	EE	Annotated	Anodyne	
COc1ccc(C2=NO[C@H](c3noc(CCC(=O)O)n3)C2)cc1F	ZINC000043080255	EE	Annotated	Anodyne	
COc1ccc(C2=NO[C@@H](c3noc(CCC(=O)O)n3)C2)cc1F	ZINC000043080258	EE	Annotated	Anodyne	
O=C(O)CCC(=O)O[C@]12CCCC[C@H]1[C@@H]1CCCC[C@@]1(O)OO2	ZINC000043100971	EE	Annotated	Reactive	
CCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2ccccc21	ZINC000043120362	EE	Annotated	Anodyne	
COc1ccc(OC)c(/C=N/NC2=CS(=O)(=O)c3ccccc32)c1	ZINC000043120377	EE	Annotated	Mild	
Cn1cc(-c2cnn3c(N)c(C4CC4)c([C@@H]4CCCNC4)nc23)cn1	ZINC000043152801	EE	Annotated	Anodyne	
Cn1cc(-c2cnn3c(N)c(C4CC4)c([C@H]4CCCNC4)nc23)cn1	ZINC000043152802	EE	Annotated	Anodyne	
NC(=O)c1cc2cc(N3CCNC[C@H]3Cc3ccccc3)ccc2[nH]1	ZINC000043194153	EE	Annotated	Anodyne	
NC(=O)c1cc2cc(N3CCNC[C@@H]3Cc3ccccc3)ccc2[nH]1	ZINC000043194154	EE	Annotated	Anodyne	
CC(C)(C)NC(=O)c1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1	ZINC000043195432	EE	Annotated	Anodyne	
CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O	ZINC000043201700	EE	Annotated	Mild	
CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]1(C)O)[C@]42OO3	ZINC000043379838	EE	Annotated	Reactive	
CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@]1(C)O)[C@]42OO3	ZINC000043379933	EE	Annotated	Reactive	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C(N)=O)=C[C@]3(C)CC[C@@H]12	ZINC000043393897	EE	Annotated	Reactive	
C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NCC(=O)OC	ZINC000043462759	EE	Annotated	Mild	
COCC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	ZINC000043552603	EE	Annotated	Reactive	
CN(C)CCNC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2	ZINC000043617540	EE	Annotated	Reactive	
CCOC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2	ZINC000043726802	EE	Annotated	Anodyne	 
O=C1C=CC(=O)C2=C1[C@@H](O)CCC21Oc2cccc3cccc(c23)O1	ZINC000044361447	EE	Annotated	Mild	
C=C[C@@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCCC(=O)OC(C)=O	ZINC000044404127	EE	Annotated	Reactive	
CNC(=O)[C@@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O	ZINC000044459662	EE	Annotated	Anodyne	
CNC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O	ZINC000044459663	EE	Annotated	Anodyne	
Cn1ncc(C#N)c1NC(=O)[C@@H]1CC(c2ccccc2Cl)=NO1	ZINC000004504951	EE	Annotated	Mild	 
Cn1ncc(C#N)c1NC(=O)[C@H]1CC(c2ccccc2Cl)=NO1	ZINC000004504953	EE	Annotated	Mild	 
CCOCCCNS(=O)(=O)c1ccc(OCC)c2ncccc12	ZINC000004563018	EE	Annotated	Anodyne	 
CSc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1	ZINC000004564545	EE	Annotated	Anodyne	 
CSc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1	ZINC000004564546	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(F)c(F)c1	ZINC000004564624	EE	Annotated	Anodyne	 
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(F)c(F)c1	ZINC000004564625	EE	Annotated	Anodyne	 
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)Nc1ccc(F)c(F)c1	ZINC000004564654	EE	Annotated	Anodyne	
NC(=O)c1cc2ccccc2o/c1=N/NC(=S)Nc1ccccc1	ZINC000004574788	EE	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)NN/C=C2\C(=O)C=Cc3ccccc32)cc1	ZINC000004582553	EE	Annotated	Mild	 
COc1ccc2[nH]c([S@@](=O)Cc3cc(N(C)C)c(F)cn3)nc2c1	ZINC000004626772	EE	Annotated	Anodyne	
COc1ccc(C2=NN(CCC(=O)N3CCCCC3)C(=O)CC2)cc1	ZINC000004668421	EE	Annotated	Anodyne	 
COc1ccc(C2=NN(CCC(=O)NC(C)(C)C)C(=O)CC2)cc1	ZINC000004668429	EE	Annotated	Anodyne	 
CN1C(=O)C[S@](=O)c2ccc(C(=O)NCCC3=CCCCC3)cc21	ZINC000004688845	EE	Annotated	Anodyne	 
CN1C(=O)C[S@@](=O)c2ccc(C(=O)NCCC3=CCCCC3)cc21	ZINC000004688847	EE	Annotated	Anodyne	 
N[S@@](=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl	ZINC000004689153	EE	Annotated	Anodyne	 
Cc1ccc(C2=NN(CC(=O)NCCCOC(C)C)C(=O)CC2)cc1	ZINC000004708375	EE	Annotated	Anodyne	 
CS[P@@]1(=S)N=C(N2CCOCC2)C(C#N)=C2CCCN21	ZINC000004784258	EE	Annotated	Reactive	 
CS[P@]1(=S)N=C(N2CCOCC2)C(C#N)=C2CCCN21	ZINC000004784260	EE	Annotated	Reactive	 
COc1ccc(N2C(=O)C[C@@H](NCc3cccc(F)c3)C2=O)cc1	ZINC000004872737	EE	Annotated	Anodyne	 
O=C([C@@H]1COc2ccccc2O1)N1CCn2c(nc3ccccc32)C1	ZINC000004885410	EE	Annotated	Anodyne	
O=C([C@H]1COc2ccccc2O1)N1CCn2c(nc3ccccc32)C1	ZINC000004885416	EE	Annotated	Anodyne	
CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)c1csnn1	ZINC000004890254	EE	Annotated	Anodyne	
O=c1c(S(=O)(=O)c2ccccc2)c[nH]c2cc3c(cc12)OCCO3	ZINC000004903944	EE	Annotated	Anodyne	 
CCOc1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1	ZINC000004905128	EE	Annotated	Anodyne	 
CCN(CCNC(=O)Cn1cc2c(n1)CCCC2)c1ccccc1	ZINC000004917909	EE	Annotated	Anodyne	 
CCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C	ZINC000004930650	EE	Annotated	Anodyne	 
Cc1nc2nc(C)c(CCC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(C)n2n1	ZINC000004936246	EE	Annotated	Anodyne	 
Cc1nc2nc(C)c(CCC(=O)N3C[C@@H](C)C[C@H](C)C3)c(C)n2n1	ZINC000004936249	EE	Annotated	Anodyne	 
Cc1nc2nc(C)c(CCC(=O)N3C[C@H](C)C[C@@H](C)C3)c(C)n2n1	ZINC000004936251	EE	Annotated	Anodyne	 
Cc1csc2nc(CNS(=O)(=O)c3cccc(F)c3)cn12	ZINC000004956653	EE	Annotated	Anodyne	 
CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1	ZINC000004959294	EE	Annotated	Anodyne	 
Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCC4)c3c2c1	ZINC000004961742	EE	Annotated	Anodyne	 
C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1	ZINC000004965541	EE	Annotated	Reactive	 
CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1	ZINC000004965949	EE	Annotated	Anodyne	 
O=C(COc1cccc(Br)c1)N/N=C1\CCSC1	ZINC000004985550	EE	Annotated	Reactive	 
CC(C)Oc1ccc(CCCON2C(=N)N=C(N)NC2(C)C)cc1	ZINC000045187267	EE	Annotated	Anodyne	
CC1(C)NC(=N)NC(=N)N1OCCCOc1cccc(Cl)c1	ZINC000045188182	EE	Annotated	Anodyne	
Cc1cccc(OCCCCON2C(=N)N=C(N)NC2(C)C)c1C	ZINC000045188723	EE	Annotated	Anodyne	
CC1(C)NC(=N)NC(=N)N1OCCOc1ccc2ccccc2c1	ZINC000045190725	EE	Annotated	Anodyne	
CC1(C)NC(N)=NC(=N)N1OCCCc1cccc(C(F)(F)F)c1	ZINC000045191536	EE	Annotated	Anodyne	
COC(=O)Cn1c2ccccc2c2c(N)c(C(=O)OC)c(C)nc21	ZINC000045194503	EE	Annotated	Anodyne	
N=C(N)N/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccccc1CO	ZINC000045195702	EE	Annotated	Mild	
Cc1ccc(OCCCCON2C(=N)NC(=N)NC2(C)C)cc1C	ZINC000045211294	EE	Annotated	Anodyne	
C=CCNC(=S)NN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(C)C)C=C[C@]2(C)CC1	ZINC000045245119	EE	Annotated	Mild	
C=CCNC(=S)NN1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(C)C)C=C[C@@]2(C)CC1	ZINC000045245120	EE	Annotated	Mild	
O=S(=O)(O)CCN1N/C(=C/C=C/c2ccccc2)SC1=S	ZINC000045246015	EE	Annotated	Anodyne	
CC(=O)NC1=NCC[C@H](c2cn(C)c3cc(Br)ccc23)N1	ZINC000045259621	EE	Annotated	Anodyne	
CC(=O)NC1=NCC[C@@H](c2cn(C)c3cc(Br)ccc23)N1	ZINC000045259624	EE	Annotated	Anodyne	
C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cnn(C)c1	ZINC000045287655	EE	Annotated	Anodyne	
C[C@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cnn(C)c1	ZINC000045287658	EE	Annotated	Anodyne	
CCOC(=O)CSc1nc(N)c2c3c(sc2n1)COCC3	ZINC000045288701	EE	Annotated	Anodyne	
C[C@H]1C[C@]23C(=O)[C@H](C)C[C@H]4C(C)(C)[C@]45O[C@](C)(C=C2C1=O)[C@H](O)[C@@H]53	ZINC000045289357	EE	Annotated	Mild	
CC(=O)NC1=NCC[C@H](c2c[nH]c3cc(Br)ccc23)N1	ZINC000045289554	EE	Annotated	Anodyne	
CC(=O)NC1=NCC[C@@H](c2c[nH]c3cc(Br)ccc23)N1	ZINC000045289557	EE	Annotated	Anodyne	
C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2Cl)n1	ZINC000045289758	EE	Annotated	Anodyne	
CC(=O)NC1=NCC[C@H](c2cn(C)c3ccc(Br)cc23)N1	ZINC000045298387	EE	Annotated	Anodyne	
CC(=O)NC1=NCC[C@@H](c2cn(C)c3ccc(Br)cc23)N1	ZINC000045298390	EE	Annotated	Anodyne	
C#Cc1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2	ZINC000045299091	EE	Annotated	Mild	
Cc1c(Cc2cc(Cl)cc(Cl)c2)c(C(N)=O)nn1CCO	ZINC000045299351	EE	Annotated	Anodyne	
COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(O)c1	ZINC000045301740	EE	Annotated	Clean	 
COc1ccc2ccccc2c1CON1C(=N)N=C(N)NC1(C)C	ZINC000045303208	EE	Annotated	Anodyne	
CCn1cc(C(=O)N2CCC(C(=O)c3nccs3)CC2)c(C)n1	ZINC000045303252	EE	Annotated	Anodyne	
O=c1oc2nc3c(cnn3-c3ccccc3)c(=O)n2c2ccccc12	ZINC000045314958	EE	Annotated	Bother	
C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2cccc(Cl)c2)n1	ZINC000045315606	EE	Annotated	Anodyne	
CCCNC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C	ZINC000045318449	EE	Annotated	Anodyne	
C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1	ZINC000045320214	EE	Annotated	Anodyne	
C[C@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1	ZINC000045320218	EE	Annotated	Anodyne	
CCCN/C=N/c1cc(-c2csc(N=C(N)N)n2)cc([N+](=O)[O-])c1	ZINC000045323210	EE	Annotated	Mild	
CCCOc1ccc(OCCCON2C(=N)NC(=N)NC2(C)C)cc1	ZINC000045324328	EE	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c(S(=O)(=O)c3ccccc3)noc21	ZINC000045335607	EE	Annotated	Clean	
O=C1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)C1	ZINC000045336491	EE	Annotated	Anodyne	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(C(=O)O)noc1C	ZINC000045336926	EE	Annotated	Mild	
CC(C)COC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OCC(C)C	ZINC000045337749	EE	Annotated	Mild	
Nc1nc(NCc2ccccc2)nc2c1[N+]([O-])=C(c1ccccc1)C2=O	ZINC000045340330	EE	Annotated	Anodyne	
Cc1cccnc1CNC(=O)c1cc(-c2cccc(F)c2)nc(N)n1	ZINC000045347312	EE	Annotated	Anodyne	
CC(=O)Nc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)no2)cc1	ZINC000045349372	EE	Annotated	Reactive	
CC(C)(Cl)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2	ZINC000045350794	EE	Annotated	Anodyne	
CC(C)(Cl)[C@@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2	ZINC000045350797	EE	Annotated	Anodyne	
CCCn1ccnc1CNC(=O)c1cc(-c2ccc(C)o2)nc(N)n1	ZINC000045350929	EE	Annotated	Anodyne	
Cc1ccc(-c2cc(C(=O)NCc3nccn3C(C)C)nc(N)n2)o1	ZINC000045350933	EE	Annotated	Anodyne	
CO[C@@H]1O[C@H](Cn2cc(C3=CCCCC3)nn2)[C@H]2OC(C)(C)O[C@@H]12	ZINC000045355003	EE	Annotated	Anodyne	
NC(=O)c1cccc2c1C(=O)N(c1cccc(C3CCNCC3)c1)C2	ZINC000045364322	EE	Annotated	Anodyne	
COc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1	ZINC000045368659	EE	Annotated	Anodyne	
Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)nc32)c1	ZINC000045372964	EE	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045386763	EE	Annotated	Anodyne	
Cc1ccc(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045386767	EE	Annotated	Anodyne	
Nc1nc(N2CCCCCC2)nc2c1[N+]([O-])=C(c1ccccc1)C2=O	ZINC000045389155	EE	Annotated	Anodyne	
Cc1ccc(-c2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045389775	EE	Annotated	Anodyne	
Cc1ccc(-c2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	ZINC000045389779	EE	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1	ZINC000045390488	EE	Annotated	Anodyne	
O=C(N/N=C/c1ccc(O)cc1)c1nc(-c2ccc(F)cc2)no1	ZINC000045392386	EE	Annotated	Reactive	
Cc1ccc(-c2cc(C(=O)NCc3ccc(C)n3C)nc(N)n2)o1	ZINC000045393653	EE	Annotated	Anodyne	
CC(C)=CCc1cccc2c(C[C@H]3C(=O)N[C@@H](C)C(=O)N3O)c[nH]c12	ZINC000045498542	EE	Annotated	Anodyne	
O=C(CCCNc1ncccn1)Nc1cc(C(F)(F)F)c[nH]c1=O	ZINC000045837213	EE	Annotated	Anodyne	 
Cc1nc(C2CCNCC2)cc(N(C)Cc2cc(C3CC3)[nH]n2)n1	ZINC000045989446	EE	Annotated	Anodyne	 
COc1ccccc1N=c1[nH]c(N2CCNCC2)nc2ccccc12	ZINC000473081721	EE	Annotated	Anodyne	 
O=[N+]([O-])c1cccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)c1	ZINC000473082123	EE	Annotated	Bother	 
COC1=C(C(C)C)C(=O)C=C(CN(C)C(=O)c2ccccc2)C1=O	ZINC000473083065	EE	Annotated	Mild	 
CCOC(=O)c1csc(NC(=O)CN2C=CC(=CN=O)C=C2)n1	ZINC000473085899	EE	Annotated	Anodyne	 
COc1cc(O)c2c(c1OC)OC[C@@H](Cc1ccc(O)c(O)c1)C2=O	ZINC000473086179	EE	Annotated	Clean	 
O=c1nc(-c2ccc(C#Cc3ccccc3)cc2)[nH]c2c1CNCC2	ZINC000473086400	EE	Annotated	Mild	 
COc1c(O)c(O)c2c(c1OC)OC[C@@H](Cc1ccc(O)cc1)C2=O	ZINC000473088054	EE	Annotated	Clean	 
CC(C)[C@@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O	ZINC000473090211	EE	Annotated	Mild	 
CCCCN1C(=O)/C(=C/NN2CCOCC2)C(=O)c2cccc(C)c21	ZINC000473090848	EE	Annotated	Mild	 
CCOC(=O)Cc1csc(NC(=O)CN2C=CC(=CN=O)C=C2)n1	ZINC000473091814	EE	Annotated	Anodyne	 
CC(C)[C@@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC1	ZINC000473093346	EE	Annotated	Mild	 
Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC(C)C)c2nc1O	ZINC000473107599	EE	Annotated	Anodyne	 
C[C@H](O)[C@@]12C[N@+](C)([O-])[C@@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	ZINC000473110949	EE	Annotated	Bother	 
C[C@H](O)[C@@]12C[N@@+](C)([O-])[C@@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	ZINC000473110950	EE	Annotated	Bother	 
COc1nc(N2CC(F)(F)C2)nc(OC)c1NC(=O)CC(C)(C)C	ZINC000473111263	EE	Annotated	Anodyne	 
O=C1CCN(c2ccccc2C(=O)NCCc2ccccc2)C(=O)N1	ZINC000473115319	EE	Annotated	Anodyne	 
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccco1)[C@@H]([N+](=O)[O-])CO2	ZINC000473115336	EE	Annotated	Mild	 
C=C(C)[C@@H](OC(=O)c1ccc(OC)c2ccc(OC)cc12)C(N)=O	ZINC000473117509	EE	Annotated	Mild	 
O=C(NO)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3	ZINC000473117970	EE	Annotated	Reactive	 
O=c1c2ccc(F)cc2ncn1CCCCn1cnc([N+](=O)[O-])c1	ZINC000473118607	EE	Annotated	Bother	 
COc1cc(/C=C/C(=O)O/N=C/c2ccccn2)cc2c1OCO2	ZINC000473121162	EE	Annotated	Mild	 
C[C@]1(O)c2ccc3c(c2C(=O)c2occ(CCCO)c21)CCC3=O	ZINC000473121846	EE	Annotated	Anodyne	 
Oc1cccc(N=c2[nH]c(=NCc3ccccc3)[nH]c3[nH]cnc23)c1	ZINC000473125489	EE	Annotated	Anodyne	 
CC(C)NC(=O)N[C@@H]1CC[C@@H](Nc2ncc3ccc(O)nc3n2)CC1	ZINC000473126159	EE	Annotated	Anodyne	 
Cc1cc2c(-c3cncnc3)cnc(NC3CCNCC3)c2nc1O	ZINC000473126662	EE	Annotated	Anodyne	 
COc1ccc(C[C@H]2COc3cc(OC)c(O)c(O)c3C2=O)cc1O	ZINC000473126767	EE	Annotated	Clean	 
COc1ccc(C[C@@H]2COc3cc(OC)c(O)c(O)c3C2=O)cc1O	ZINC000473126768	EE	Annotated	Clean	 
C[C@@]12CC(=O)c3occc3[C@H]1CC[C@]13C[C@](O)(CO)[C@@](O)(CC[C@H]12)C3	ZINC000473128048	EE	Annotated	Anodyne	 
C[C@]12C(=O)O[C@@H]3C[C@H]4c5occc5C(=O)C[C@H]4[C@]4(CC[C@@]1(O)OC4)[C@@H]32	ZINC000473128537	EE	Annotated	Anodyne	 
O=C(NCCCN=c1[nH]c2ccccc2[nH]1)c1ccc2c(c1)CCO2	ZINC000473129081	EE	Annotated	Anodyne	 
C[C@]12C(=O)O[C@@H]3Cc4c(ccc5ccoc45)[C@]4(CC[C@@]1(O)OC4)[C@@H]32	ZINC000473129477	EE	Annotated	Anodyne	 
CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)OC)C(C)C)n1C	ZINC000473130930	EE	Annotated	Anodyne	 
CCCC(=O)N1CCC[C@@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1	ZINC000473133925	EE	Annotated	Anodyne	 
CCCC(=O)N1CCC[C@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1	ZINC000473133934	EE	Annotated	Anodyne	 
O=C(NCCCN=c1[nH]c2ccccc2[nH]1)c1cc(F)cc(F)c1	ZINC000473134363	EE	Annotated	Anodyne	 
COc1cccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)c1	ZINC000473134756	EE	Annotated	Anodyne	 
COc1nn(Cc2ccccc2NC(=O)c2ccccc2)c(=O)o1	ZINC000473134862	EE	Annotated	Anodyne	 
O=[N+]([O-])c1cccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)c1	ZINC000473135197	EE	Annotated	Bother	 
O=[N+]([O-])c1ccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)cc1	ZINC000473135959	EE	Annotated	Bother	 
O=C(NCCCN=c1[nH]c2ccccc2[nH]1)c1cncc(Cl)c1	ZINC000473136224	EE	Annotated	Anodyne	 
CN1C(=O)CN(CCCN2CCCCC2)c2ccc([N+](=O)[O-])cc21	ZINC000473136285	EE	Annotated	Bother	 
COc1ccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)cc1	ZINC000473136291	EE	Annotated	Anodyne	 
CNC(=O)CN(C(=O)COc1ccc(Cl)cc1)c1ccccc1	ZINC000473136304	EE	Annotated	Anodyne	 
CNC(=O)[C@@H]1Cc2cc(F)ccc2N1C(=O)COc1ccc(F)cc1	ZINC000473136433	EE	Annotated	Anodyne	 
CNC(=O)[C@H]1Cc2cc(F)ccc2N1C(=O)COc1ccc(F)cc1	ZINC000473136434	EE	Annotated	Anodyne	 
O=[N+]([O-])c1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1	ZINC000473137232	EE	Annotated	Bother	 
COc1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1	ZINC000473137657	EE	Annotated	Anodyne	 
O=C(Cn1cc(-c2ccccc2[N+](=O)[O-])nn1)NCc1ccccc1	ZINC000473148480	EE	Annotated	Bother	 
Clc1c[nH]nc1-c1nc(N2CCN(c3ccccc3)CC2)no1	ZINC000473148662	EE	Annotated	Anodyne	 
CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)O)c2cc(C(=O)O)ccc21	ZINC000473149169	EE	Annotated	Anodyne	 
Oc1cc(CN=c2nn[nH][nH]2)cc(Cl)c1OCc1ccccc1	ZINC000473151537	EE	Annotated	Anodyne	 
OCCN1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3	ZINC000473152673	EE	Annotated	Anodyne	 
COc1cccc2c1C(=O)c1ccc3c(c1[C@H]2O)C(=O)C[C@](C)(O)C3	ZINC000473153103	EE	Annotated	Anodyne	 
COc1cccc2c1C(=O)c1ccc3c(c1[C@@H]2O)C(=O)C[C@](C)(O)C3	ZINC000473153104	EE	Annotated	Anodyne	 
O=C(C1=Cc2cc(Br)ccc2S1(=O)=O)N1CCCC1	ZINC000473153662	EE	Annotated	Anodyne	 
CCCCNC(=O)C1=Cc2cc(Br)ccc2S1(=O)=O	ZINC000473154193	EE	Annotated	Anodyne	 
CN1CCN(c2nc(/C=C/c3ccc4ccccc4c3)nc(=N)[nH]2)CC1	ZINC000473154578	EE	Annotated	Anodyne	 
CC(C)(C)NC(=O)C1=Cc2cc(Br)ccc2S1(=O)=O	ZINC000473154702	EE	Annotated	Anodyne	 
CC(C)NC(=O)C1=Cc2cc(Br)ccc2S1(=O)=O	ZINC000473154895	EE	Annotated	Anodyne	 
CCN(CC)C(=O)C1=Cc2cc(Br)ccc2S1(=O)=O	ZINC000473155186	EE	Annotated	Anodyne	 
CCOC(=O)[C@]1(C)[C@@H](C)NC(=O)N(C)[C@@H]1c1ccc(N(C)C)cc1	ZINC000473155251	EE	Annotated	Clean	 
CCOC(=O)[C@@]1(C)[C@H](c2ccc(N(C)C)cc2)N(C)C(=O)N[C@@H]1C	ZINC000473155252	EE	Annotated	Clean	 
CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@@H]1c1ccc(N(C)C)cc1	ZINC000473155253	EE	Annotated	Clean	 
CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@H]1c1ccc(N(C)C)cc1	ZINC000473155254	EE	Annotated	Clean	 
Nc1ncc(Cl)nc1CN=c1ccc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000473155276	EE	Annotated	Bother	 
Nc1ncc(Cl)nc1-c1nc(Nc2ccc([N+](=O)[O-])cc2)no1	ZINC000473156143	EE	Annotated	Bother	 
CO/N=C/c1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O	ZINC000473156642	EE	Annotated	Mild	 
O=C1O/C(=C\Cn2cnc3c(Cl)c(F)nc(F)c32)C(O)=C1O	ZINC000473159170	EE	Annotated	Anodyne	 
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)C[C@@H](O)[C@@]31Nc2ccc(OC)cc2C1=O	ZINC000473166188	EE	Annotated	Anodyne	 
Cc1ccoc1C(=O)Nc1ncc(N2C(=O)c3ccccc3C2=O)cn1	ZINC000473167289	EE	Annotated	Anodyne	 
CCc1cc(=Nc2nc(N3CCC(N)CC3)nc3ccsc23)[nH][nH]1	ZINC000473168018	EE	Annotated	Anodyne	 
N#Cc1ccc(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)cc1F	ZINC000473168083	EE	Annotated	Mild	 
Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1	ZINC000473170862	EE	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)[C@H](CC[C@@H](O)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1	ZINC000473198580	EE	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)[C@H](CC[C@@H](O)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1	ZINC000473198581	EE	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)[C@H](CC[C@H](O)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1	ZINC000473198582	EE	Annotated	Anodyne	 
CC(C)C[C@@H]1C(=O)[C@H](CC[C@H](O)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1	ZINC000473198583	EE	Annotated	Anodyne	 
CCCNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C	ZINC000473234929	EE	Annotated	Anodyne	 
CC(C)NCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C	ZINC000473235328	EE	Annotated	Anodyne	 
C[C@H]1COc2c(CN3CCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000473243889	EE	Annotated	Anodyne	 
C[C@@H]1COc2c(CN3CCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000473243890	EE	Annotated	Anodyne	 
C[C@@H]1COc2c(Cn3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000473243950	EE	Annotated	Anodyne	 
C[C@H]1COc2c(Cn3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000473243951	EE	Annotated	Anodyne	 
N#Cc1c(N)cc2c(c1N)Cc1cc(O)c([C@@H]3COCCO3)cc1O2	ZINC000473244421	EE	Annotated	Mild	 
N#Cc1c(N)cc2c(c1N)Cc1cc(O)c([C@H]3COCCO3)cc1O2	ZINC000473244429	EE	Annotated	Mild	 
C[C@@H]1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000473245150	EE	Annotated	Anodyne	 
C[C@H]1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000473245154	EE	Annotated	Anodyne	 
C/C=C1\CN2C(=O)[C@]3(c4ccc(OC)cc4N)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12	ZINC000473247722	EE	Annotated	Anodyne	 
CCc1cc(=O)n2[nH]c(=NCc3ccc(Cl)cc3)c(C#N)c2[nH]1	ZINC000473247946	EE	Annotated	Mild	 
Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc([N+](=O)[O-])cn1	ZINC000473249713	EE	Annotated	Bother	 
COc1ccc(/C=C2/NC(=S)N(Cc3ccccc3)C2=O)cn1	ZINC000474602565	EE	Annotated	Anodyne	 
CN(C)CCOc1cncc(-c2cncc(OCCN(C)C)c2)c1	ZINC000474606157	EE	Annotated	Anodyne	 
CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H](CO)C(C)C)cc1	ZINC000474608462	EE	Annotated	Anodyne	 
CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@@H](CO)C(C)C)cc1	ZINC000474608463	EE	Annotated	Anodyne	 
N=c1[nH]c2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2	ZINC000474608909	EE	Annotated	Anodyne	 
NC(N)c1ccc(NCCCCCNc2ccc(C(N)N)cc2)cc1	ZINC000474609935	EE	Annotated	Anodyne	 
O=C1/C(=C\c2ccc(O)c(O)c2)NC(=S)N1Cc1ccc(O)cc1	ZINC000474609969	EE	Annotated	Clean	 
O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CC[C@H](O)C3)cc2)[nH]1	ZINC000048276269	EE	Annotated	Anodyne	 
CN/C(=C/[N+](=O)[O-])NCCSCc1cc(C)c(CN(C)C)s1	ZINC000048307288	EE	Annotated	Anodyne	 
Cc1nn(C)cc1-c1ccnc(N2CCCN(CC(C)C)CC2)n1	ZINC000048445060	EE	Annotated	Anodyne	 
Cc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(O)cc2-3)on1	ZINC000048999217	EE	Annotated	Anodyne	
O[C@H]1CO[C@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@H]1O	ZINC000049014303	EE	Annotated	Anodyne	
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@@H]2OC3=O	ZINC000049021060	EE	Annotated	Mild	
COc1ccc(N/N=C2\C(O)=NN=C2c2cnccc2OC)cc1	ZINC000049021495	EE	Annotated	Mild	
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O	ZINC000049031405	EE	Annotated	Mild	
COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(N(C)C)cc2)cc1	ZINC000049032790	EE	Annotated	Mild	
CN(C)c1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2o1	ZINC000049033222	EE	Annotated	Clean	
O=c1c2ccccc2[nH]c2cc(OC[C@@H]3CO3)cc(OC[C@@H]3CO3)c12	ZINC000049033544	EE	Annotated	Bother	
O=c1c2ccccc2[nH]c2cc(OC[C@@H]3CO3)cc(OC[C@H]3CO3)c12	ZINC000049033546	EE	Annotated	Bother	
O=c1c2ccccc2[nH]c2cc(OC[C@H]3CO3)cc(OC[C@@H]3CO3)c12	ZINC000049033548	EE	Annotated	Bother	
O=c1c2ccccc2[nH]c2cc(OC[C@H]3CO3)cc(OC[C@H]3CO3)c12	ZINC000049033552	EE	Annotated	Bother	
COc1ccc(/C=C/C(=O)/N=C(\N)N/N=C/c2ccc(F)cc2)cc1	ZINC000049034243	EE	Annotated	Mild	
CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3	ZINC000049034896	EE	Annotated	Anodyne	
COc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C	ZINC000049036557	EE	Annotated	Anodyne	
CN(C)C(=O)Oc1ccc(-c2cn3c(NC=O)cccc3[n+]2C)cc1	ZINC000049036559	EE	Annotated	Anodyne	
CCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O	ZINC000049036965	EE	Annotated	Mild	
CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)(C)C)c(=O)[nH]c1=O	ZINC000049036983	EE	Annotated	Mild	
CNC(=O)Oc1cccc(-c2cn3c(NC(C)=O)cccc3[n+]2C)c1	ZINC000049045538	EE	Annotated	Anodyne	
O=C(NC[C@@H]1CNCCO1)c1ccccc1-c1nc(Cl)cs1	ZINC000049045974	EE	Annotated	Anodyne	
O=C(NC[C@H]1CNCCO1)c1ccccc1-c1nc(Cl)cs1	ZINC000049045978	EE	Annotated	Anodyne	
CNC(=O)Oc1ccc(-c2cn3c(NC(C)=O)cccc3[n+]2C)cc1	ZINC000049047194	EE	Annotated	Anodyne	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC[C@H]1[C@@]1(O[C@H]1C)[C@@H]23	ZINC000049049909	EE	Annotated	Anodyne	
COc1cccc(N/N=C2\C(O)=NN=C2c2cnccc2OC)c1	ZINC000049050500	EE	Annotated	Mild	
COc1ccccc1N/N=C1\C(O)=NN=C1c1cnccc1OC	ZINC000049051532	EE	Annotated	Mild	
CN(C)/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	ZINC000049053329	EE	Annotated	Mild	
CN(C)/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	ZINC000049053332	EE	Annotated	Mild	
CN(C)/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	ZINC000049053335	EE	Annotated	Mild	
CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2CO)n[nH]1	ZINC000049054849	EE	Annotated	Anodyne	
C[C@H](O)C1(C)Cc2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C1	ZINC000049066970	EE	Annotated	Clean	
C[C@@H](O)C1(C)Cc2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C1	ZINC000049066972	EE	Annotated	Clean	
Cc1c(C(=O)NCCc2ccccc2)[n+](=O)c2cc(F)ccc2n1O	ZINC000049067134	EE	Annotated	Anodyne	 
COc1cc(OC)c([C@@H]2COc3cc(O)cc(O)c3C2=O)cc1O	ZINC000049067503	EE	Annotated	Anodyne	
COc1cc(OC)c([C@H]2COc3cc(O)cc(O)c3C2=O)cc1O	ZINC000049067505	EE	Annotated	Anodyne	
CC(C)c1cccc2c1NC(=O)[C@]21N(C)CC[C@@]12CN(C)CCC2=O	ZINC000049072392	EE	Annotated	Anodyne	
CC(C)c1cccc2c1NC(=O)[C@@]21N(C)CC[C@@]12CN(C)CCC2=O	ZINC000049072393	EE	Annotated	Anodyne	
CC(C)c1cccc2c1NC(=O)[C@]21N(C)CC[C@]12CN(C)CCC2=O	ZINC000049072395	EE	Annotated	Anodyne	 
CC(C)c1cccc2c1NC(=O)[C@@]21N(C)CC[C@]12CN(C)CCC2=O	ZINC000049072397	EE	Annotated	Anodyne	 
CN1CCc2[nH]c3ccc(S(=O)(=O)c4cccnc4)cc3c2C1	ZINC000049072562	EE	Annotated	Anodyne	
C=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C/C(=O)[C@H](O)CC(=O)C1)OC2=O	ZINC000049073206	EE	Annotated	Mild	
CCOC(=O)N1CCN(Cc2ccc(C(C)C)cc(O)c2=O)CC1	ZINC000049088921	EE	Annotated	Anodyne	
Nc1n[nH]c2nc3scc(-c4cc(Cl)ccc4O)n3c(=O)c12	ZINC000049089121	EE	Annotated	Anodyne	
O=C(O)Cn1cc([C@H]2NS(=O)(=O)c3ccccc32)c2ccccc21	ZINC000049089391	EE	Annotated	Anodyne	
O=C(O)Cn1cc([C@@H]2NS(=O)(=O)c3ccccc32)c2ccccc21	ZINC000049089392	EE	Annotated	Anodyne	
CO[C@@H]1O[C@@H](O)[C@H]2[C@@H]3C[C@H]4c5[nH]c6ccccc6c5C[C@@H]([C@@H]31)N4[C@H]2C	ZINC000049089662	EE	Annotated	Anodyne	
CCOc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=O)c2ccncc2)cc1	ZINC000049110829	EE	Annotated	Reactive	
CCOc1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)c2ccncc2)cc1	ZINC000049110831	EE	Annotated	Reactive	
CCOc1ccc([C@@H]2C[C@H]2C(=O)NNC(=O)c2ccncc2)cc1	ZINC000049110833	EE	Annotated	Reactive	
CCOc1ccc([C@H]2C[C@H]2C(=O)NNC(=O)c2ccncc2)cc1	ZINC000049110834	EE	Annotated	Reactive	
Cc1ccc2c(c1)[n+](=O)c(C(=O)NCCc1ccccc1)c(C)n2O	ZINC000049111413	EE	Annotated	Anodyne	 
Cc1c(C(=O)NCc2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1O	ZINC000049112352	EE	Annotated	Anodyne	 
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1nc[nH]n1	ZINC000049112863	EE	Annotated	Anodyne	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1nc[nH]n1	ZINC000049112864	EE	Annotated	Anodyne	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc[nH]n1	ZINC000049112865	EE	Annotated	Anodyne	
CCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3C)c(C)c12	ZINC000049112897	EE	Annotated	Anodyne	
NC(=O)c1nc(-c2cccc(O)c2)nc2c1ncn2-c1ccccc1	ZINC000049113261	EE	Annotated	Anodyne	
CCCCCC(=O)/N=c1\nc(SC)nc2[nH]c(-c3ccco3)nn12	ZINC000049113292	EE	Annotated	Anodyne	
CNc1ccc(CN2C(=O)/C(=N\n3cnnc3)c3cc(C)ccc32)cc1	ZINC000049116009	EE	Annotated	Mild	
CNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12	ZINC000049116351	EE	Annotated	Anodyne	
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cnccc2c1=O	ZINC000049125895	EE	Annotated	Anodyne	
COc1cc(C(=O)N(C)C)cc(C=O)c1C(=O)c1c(C)cccc1O	ZINC000049126256	EE	Annotated	Anodyne	
COCc1nc(/C(O)=N/S(=O)(=O)c2ccc(C)s2)cs1	ZINC000049155577	EE	Annotated	Mild	 
CSCCNC(=O)[C@@H](Cc1ccc(O)c(Br)c1)N=O	ZINC000049517826	EE	Annotated	Anodyne	
CSCCNC(=O)[C@H](Cc1ccc(O)c(Br)c1)N=O	ZINC000049517828	EE	Annotated	Anodyne	
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCc2ccccc21	ZINC000049539850	EE	Annotated	Anodyne	aggregator
O=C(c1csc(-c2cccc(O)c2O)n1)N(O)CCc1c[nH]cn1	ZINC000049582925	EE	Annotated	Clean	
O=C1c2ccccc2-c2cc(/C=N/N=C3NCCN3)nc3cccc1c23	ZINC000049735143	EE	Annotated	Mild	
CCc1nnc(/N=C(\O)CCc2nc(C3=CCN(C)CC3)no2)s1	ZINC000049743453	EE	Annotated	Mild	 
C[C@H]1Cc2cc(N(C)N(C)C)c(F)cc2-c2cc(=O)c(C(=O)O)cn21	ZINC000049765533	EE	Annotated	Anodyne	
C[C@H]1COC2=C1C(=O)C1=C(C2=O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O	ZINC000049775553	EE	Annotated	Mild	
NS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000049780183	EE	Annotated	Mild	
NNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	ZINC000049784245	EE	Annotated	Reactive	
CN(C)C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12	ZINC000049784413	EE	Annotated	Anodyne	
NC(=O)c1nc(-c2ccccc2O)nc2c1ncn2Cc1ccccc1	ZINC000049784885	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H]4CC5=C(C(=O)CC5(C)C)[C@@](C)(O4)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000049785251	EE	Annotated	Mild	
CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3	ZINC000049785499	EE	Annotated	Anodyne	
COc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C	ZINC000049792798	EE	Annotated	Anodyne	
CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCC3	ZINC000049792831	EE	Annotated	Anodyne	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@@H](C(C)=O)[C@H]1C[C@@H]23	ZINC000049802403	EE	Annotated	Anodyne	
O[C@@H]1CCN[C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000049802633	EE	Annotated	Anodyne	
O[C@@H]1CCN[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000049802634	EE	Annotated	Anodyne	
O[C@@H]1CCN[C@@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000049802635	EE	Annotated	Anodyne	
O[C@@H]1CCN[C@@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000049802636	EE	Annotated	Anodyne	
CC(C)Cc1ccc(C2=NN(CN3CCNCC3)C(=O)CC2)cc1	ZINC000049803099	EE	Annotated	Anodyne	
CC(C)Cc1ccc(C2=NN(CN3CCN(C)CC3)C(=O)CC2)cc1	ZINC000049803245	EE	Annotated	Anodyne	
COc1cc(C(=O)[C@@H]2CN=C3C=CC=CN3C2)cc(OC)c1OC	ZINC000049803383	EE	Annotated	Anodyne	
COc1cc(C(=O)[C@H]2CN=C3C=CC=CN3C2)cc(OC)c1OC	ZINC000049803384	EE	Annotated	Anodyne	
O=C(O)C[C@H](SC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O	ZINC000049803436	EE	Annotated	Mild	
O=C(O)C[C@@H](SC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O	ZINC000049803437	EE	Annotated	Mild	
COc1ccc(CN(C=O)c2c(-c3ccco3)nc[nH]c2=O)cc1	ZINC000049803841	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C(=O)N1C=C(c3cnn(C)c3)C[C@H]1C=N2	ZINC000049807473	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C)n1ccc(=O)c2c1ncn2Cc1ccccc1	ZINC000049807732	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C)n1ccc(=O)c2c1ncn2Cc1ccccc1	ZINC000049807733	EE	Annotated	Anodyne	
Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1	ZINC000000528541	EE	Annotated	Bother	 
CCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4CC)C(=O)[C@@H]13)O2	ZINC000000533913	EE	Annotated	Anodyne	 
CCc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)OC(C)C)[C@@H]4C2=O)cc1	ZINC000000533928	EE	Annotated	Anodyne	 
CC[C@@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000000540159	EE	Annotated	Anodyne	
CC[C@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O	ZINC000000540160	EE	Annotated	Anodyne	
COc1ccccc1S(=O)(=O)n1cc(Cc2ccccc2)c(N)n1	ZINC000000613249	EE	Annotated	Anodyne	 
O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O	ZINC000000614855	EE	Annotated	Anodyne	 
Cc1nc(N2CCOCC2)c2c(C)c(C(=O)NC(C)C)sc2n1	ZINC000000753839	EE	Annotated	Anodyne	
CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000000758477	EE	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000000758478	EE	Annotated	Anodyne	
CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000000758479	EE	Annotated	Anodyne	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	ZINC000000758480	EE	Annotated	Anodyne	
CC[C@H](C)[C@@H](CO)NC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1	ZINC000000769661	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2	ZINC000000803171	EE	Annotated	Anodyne	 
CC(C)(O)[C@H](O)COc1c2cc3c(cc2nc2occc12)OCO3	ZINC000000900243	EE	Annotated	Anodyne	in-vitro
CC(C)(O)[C@@H](O)COc1c2cc3c(cc2nc2occc12)OCO3	ZINC000000900246	EE	Annotated	Anodyne	in-vitro
O=C(NC1CC1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCC(F)(F)C(F)F	ZINC000000969156	EE	Annotated	Anodyne	 
Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2cccc(Cl)c2)n1	ZINC000000969875	EE	Annotated	Anodyne	 
CC(=O)N(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccc(Cl)c1	ZINC000000990432	EE	Annotated	Anodyne	 
COc1ccccc1C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O	ZINC000005006071	EE	Annotated	Mild	 
COc1ccccc1C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O	ZINC000005006072	EE	Annotated	Mild	 
COc1cc2c(cc1OC)[C@@H](C(=O)NC(C)C)[C@H]1CCCCN1C2=O	ZINC000005033965	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)NC(C)C)[C@H]1CCCCN1C2=O	ZINC000005033966	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@@H](C(=O)NC(C)C)[C@@H]1CCCCN1C2=O	ZINC000005033968	EE	Annotated	Anodyne	 
COc1cc2c(cc1OC)[C@H](C(=O)NC(C)C)[C@@H]1CCCCN1C2=O	ZINC000005033969	EE	Annotated	Anodyne	 
CCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N	ZINC000005034758	EE	Annotated	Anodyne	
Cc1nc2c3ccccc3n(CC(=O)c3ccc(F)cc3)c(=O)n2n1	ZINC000005035631	EE	Annotated	Anodyne	aggregator
CCC(C)(C)NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12	ZINC000005067625	EE	Annotated	Anodyne	 
CC(C)Cc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O	ZINC000005095311	EE	Annotated	Anodyne	 
Cc1nn(CCCC(=O)NC2CC2)c(=O)c2cc3sccc3n12	ZINC000005109159	EE	Annotated	Anodyne	 
Cc1ncc(CO)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O	ZINC000005119816	EE	Annotated	Mild	 
Cc1ccccc1OCCSc1nc(N(C)C)nc(N(C)C)n1	ZINC000005127668	EE	Annotated	Anodyne	 
CCN(CC)CCNC(=O)Cn1cccc1C(=O)c1ccccc1	ZINC000005142196	EE	Annotated	Anodyne	 
CC[C@@H](C)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1	ZINC000005143820	EE	Annotated	Anodyne	 
CC[C@H](C)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1	ZINC000005143826	EE	Annotated	Anodyne	 
C[C@H]1C[C@@H](C)CN(CCCNC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)C1	ZINC000005148591	EE	Annotated	Anodyne	 
C[C@H]1CCc2nn(CC(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)cc2C1	ZINC000005148594	EE	Annotated	Anodyne	 
C[C@H]1C[C@H](C)CN(CCCNC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)C1	ZINC000005148596	EE	Annotated	Anodyne	 
CC(=O)C1=CC[C@H]2C3=CCC4=C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000005159411	EE	Annotated	Anodyne	 
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1	ZINC000005166943	EE	Annotated	Mild	 
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccnc2)nc1	ZINC000005166990	EE	Annotated	Mild	 
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000005249427	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000005249428	EE	Annotated	Mild	in-man
C[C@@H](Sc1nnc(-c2ccco2)n1N)C(=O)N[C@H]1CCCC[C@H]1C	ZINC000005335767	EE	Annotated	Anodyne	 
C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1N	ZINC000005335770	EE	Annotated	Anodyne	 
C[C@@H](Sc1nnc(-c2ccco2)n1N)C(=O)N[C@@H]1CCCC[C@H]1C	ZINC000005335772	EE	Annotated	Anodyne	 
C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1N	ZINC000005335778	EE	Annotated	Anodyne	 
O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(Cl)c21	ZINC000005390508	EE	Annotated	Clean	
CC#CC#C/C=C1\O[C@@]2(CCCCO2)[C@H](O)[C@@H]1OC(=O)CC(C)C	ZINC000005412170	EE	Annotated	Mild	
C/C=C1\CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](CO)[C@H]1C[C@H]24	ZINC000005412776	EE	Annotated	Anodyne	 
C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO	ZINC000005496088	EE	Annotated	Anodyne	
CC(=O)O[C@H](C)[C@@H](/C=C1/C=C(C)C2=NCC[C@@H]3O[C@@]213)OC(=O)C(C)C	ZINC000005497463	EE	Annotated	Anodyne	in-vitro
CCOc1ncn(-c2ccc(NC(=S)Nc3cnccn3)cc2)n1	ZINC000005499925	EE	Annotated	Anodyne	
CCOc1ncn(-c2ccc(NC(=S)Nc3ncccn3)cc2)n1	ZINC000005499926	EE	Annotated	Anodyne	
CC(C)c1ccc([C@H](O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1	ZINC000051318220	EE	Annotated	Mild	 
CC(C)c1ccc([C@@H](O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1	ZINC000051318222	EE	Annotated	Mild	 
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](C)[C@H]1[C@](C)(O)CC[C@@H](C(C)=O)[C@]1(C)[C@@H]2C(C)=O	ZINC000523041775	EE	Annotated	Mild	
O=C(O)/C=C1\CN([C@H](C(=O)O)c2ccccc2Cl)CC[C@@H]1S	ZINC000053229813	EE	Annotated	Mild	
O=C(O)/C=C1\CN([C@H](C(=O)O)c2ccccc2Cl)CC[C@H]1S	ZINC000053229815	EE	Annotated	Mild	
Cn1ccc2c1-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2	ZINC000053230050	EE	Annotated	Anodyne	
O=C(O)CNC(=O)/C=C/CCC=C(Br)Br	ZINC000053293613	EE	Annotated	Anodyne	
CN1C(=O)c2ccc(OC(=O)CCCc3ccc(N)cc3)cc2C1=O	ZINC000053295493	EE	Annotated	Clean	
N#Cc1c2n(c(=O)n(-c3ccccc3)c1=N)CCCC[C@@H]2N1CCCC1	ZINC000053295975	EE	Annotated	Mild	
N#Cc1c2n(c(=O)n(-c3ccccc3)c1=N)CCCC[C@H]2N1CCCC1	ZINC000053295978	EE	Annotated	Mild	
OCc1cc(N2CCCC2)ccc1-c1nc2c(s1)[C@H](O)CNC2	ZINC000053296404	EE	Annotated	Anodyne	
OCc1cc(N2CCCC2)ccc1-c1nc2c(s1)[C@@H](O)CNC2	ZINC000053296407	EE	Annotated	Anodyne	
O=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)CCc1cc[nH]c1-2	ZINC000053313505	EE	Annotated	Anodyne	
C[C@H](NC(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1)C(C)(C)O	ZINC000053314279	EE	Annotated	Anodyne	
C[C@@H](NC(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1)C(C)(C)O	ZINC000053314282	EE	Annotated	Anodyne	
COCCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@@H]1C	ZINC000053598297	EE	Annotated	Anodyne	
COCCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@@H]1C	ZINC000053598298	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(-[n+]2cc(O)on2)ccc1N1CCc2ccccc21	ZINC000005500355	EE	Annotated	Bother	
O=[N+]([O-])c1cc(-[n+]2cc(O)on2)ccc1N1Cc2ccccc2C1	ZINC000005500359	EE	Annotated	Bother	
C=CC[C@]1(OCc2ccccc2)C(=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	ZINC000005538963	EE	Annotated	Mild	 
C=CC[C@]1(OCc2ccccc2)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	ZINC000005538966	EE	Annotated	Mild	 
C=CC[C@]1(OCc2ccccc2)C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	ZINC000005538971	EE	Annotated	Mild	 
O=C1CCCC[C@H]1[C@@H](O)CC1CC(=O)N(c2ccccc2)C(=O)C1	ZINC000005539393	EE	Annotated	Anodyne	
O=C1CCCC[C@H]1[C@H](O)CC1CC(=O)N(c2ccccc2)C(=O)C1	ZINC000005539396	EE	Annotated	Anodyne	
O=C1CC(C[C@H](O)[C@@H]2CCCC[C@@H]2O)CC(=O)N1c1ccccc1	ZINC000005539401	EE	Annotated	Anodyne	
O=C1CC(C[C@@H](O)[C@@H]2CCCC[C@@H]2O)CC(=O)N1c1ccccc1	ZINC000005539406	EE	Annotated	Anodyne	
Nc1nc(S)c2c(N)n[nH]c2c1C(=O)Nc1ccc(Cl)cc1	ZINC000005543599	EE	Annotated	Anodyne	
CN(C)c1ccc([C@@H](Cc2ccccc2)[C@H]2NC(=S)NC2=O)cc1	ZINC000005549654	EE	Annotated	Anodyne	
CN(C)c1ccc([C@@H](Cc2ccccc2)[C@@H]2NC(=S)NC2=O)cc1	ZINC000005549655	EE	Annotated	Anodyne	
CN(C)c1ccc([C@H](Cc2ccccc2)[C@H]2NC(=S)NC2=O)cc1	ZINC000005549663	EE	Annotated	Anodyne	
CN(C)c1ccc([C@H](Cc2ccccc2)[C@@H]2NC(=S)NC2=O)cc1	ZINC000005549664	EE	Annotated	Anodyne	
CC(=O)Nc1c(C)cc2c(nc3n2CC[C@@H]3OC(C)=O)c1[N+](=O)[O-]	ZINC000005552835	EE	Annotated	Bother	
CC(=O)Nc1c(C)cc2c(nc3n2CC[C@H]3OC(C)=O)c1[N+](=O)[O-]	ZINC000005552840	EE	Annotated	Bother	
CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)c1	ZINC000005565058	EE	Annotated	Anodyne	
Cn1c2c(c3ccccc31)CC(=O)N1CCCC[C@@H]1C21OCCO1	ZINC000005582194	EE	Annotated	Anodyne	
CC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccncc3)n2)C(C)(C)C1	ZINC000005582346	EE	Annotated	Reactive	
CCCCSc1n/c(=C\c2ccc(N(C)C)cc2)c2nnnn12	ZINC000005582898	EE	Annotated	Clean	
CN1C(=O)[C@@H](C(=O)Nc2ccccn2)[C@@H]2C[C@@]1(C)Oc1ccccc12	ZINC000005582945	EE	Annotated	Anodyne	
CN1C(=O)[C@H](C(=O)Nc2ccccn2)[C@@H]2C[C@@]1(C)Oc1ccccc12	ZINC000005582947	EE	Annotated	Anodyne	
Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CCSC(=N)N)C2=O	ZINC000005596675	EE	Annotated	Anodyne	
CCOC(=O)c1sc(N/N=C/c2ccccc2[N+](=O)[O-])nc1C	ZINC000005598494	EE	Annotated	Mild	 
CC(=O)C1=CC[C@H]2C3=CCC4=C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000005601877	EE	Annotated	Anodyne	 
C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](CO)[C@H]1C[C@H]24	ZINC000005663743	EE	Annotated	Anodyne	 
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccncc2)nc1	ZINC000005687976	EE	Annotated	Mild	 
N#C[C@@H](C(=O)/C(=N\NC(N)=O)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722372	EE	Annotated	Reactive	
N#C[C@@H](C(=O)/C(=N\NC(N)=O)[C@@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722373	EE	Annotated	Reactive	
C=C1C(=O)[C@@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@H]4OC[C@@](C)(CC[C@@H]1OC3=O)[C@H]42	ZINC000005723112	EE	Annotated	Mild	
C/C(=C\C(=O)Nc1ccc2[nH]nnc2c1)Nc1ccc2n[nH]nc2c1	ZINC000005723854	EE	Annotated	Anodyne	
CC1(c2cccc3c2[C@@]2(O)C=CC4(CC[C@H]32)OCCO4)OCCO1	ZINC000005741803	EE	Annotated	Anodyne	
CC1(c2cccc3c2[C@@]2(O)C=CC4(CC[C@@H]32)OCCO4)OCCO1	ZINC000005741804	EE	Annotated	Anodyne	
CC1(c2cccc3c2[C@]2(O)C=CC4(CC[C@H]32)OCCO4)OCCO1	ZINC000005741806	EE	Annotated	Anodyne	
CC1(c2cccc3c2[C@]2(O)C=CC4(CC[C@@H]32)OCCO4)OCCO1	ZINC000005741807	EE	Annotated	Anodyne	
O=C(COC(=O)c1cccc(O)c1)Nc1nnc(-c2ccccc2)o1	ZINC000005755206	EE	Annotated	Anodyne	 
CCOC(=O)/C(=C\NCC(OCC)OCC)c1nc2ccccc2[nH]1	ZINC000005800862	EE	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)N/N=C2\CCCC[C@@]23CCC(=O)NC3)cc1	ZINC000005809815	EE	Annotated	Mild	
Cc1ccc(S(=O)(=O)N/N=C2\CCCC[C@]23CCC(=O)NC3)cc1	ZINC000005809817	EE	Annotated	Mild	
CO[C@H](C(=O)O[C@H]1C(=O)N2CC[C@@H]3CC[C@H]1[C@@]32C)c1ccccc1	ZINC000005811276	EE	Annotated	Anodyne	 
C[C@@H]1CC[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO	ZINC000005813070	EE	Annotated	Anodyne	 
O=c1onc2n1-c1cc(Cl)ccc1C(=S)N1CSC[C@H]21	ZINC000005822918	EE	Annotated	Anodyne	
O=c1onc2n1-c1ccc(Cl)cc1C(=S)N1CSC[C@H]21	ZINC000005822919	EE	Annotated	Anodyne	
C/C=C/C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]21CO1	ZINC000005832880	EE	Annotated	Mild	
O=C1C(Br)=C(Br)C(=O)c2c(O)ccc(O)c21	ZINC000005834911	EE	Annotated	Mild	 
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1OC[C@H](O)[C@@H]1O	ZINC000005835253	EE	Annotated	Anodyne	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1O	ZINC000005838365	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1O	ZINC000005838373	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@H]1c1cccc(O)c1	ZINC000005838384	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@@H]1c1cccc(O)c1	ZINC000005838387	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@H]1c1ccc(O)cc1	ZINC000005838450	EE	Annotated	Reactive	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@@H]1c1ccc(O)cc1	ZINC000005838456	EE	Annotated	Reactive	
C[C@]1(C=O)[C@H]2CC[C@@]3(C)O[C@@]14C(=O)c1ccc(O)cc1C(=O)C4=C[C@@H]23	ZINC000005839739	EE	Annotated	Mild	in-vitro biogenic
C[C@H]1C[C@@H]2OC(=O)[C@@H]3C[C@@H](O)CC(=C23)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000005840170	EE	Annotated	Anodyne	 
C=C1C[C@]23CC[C@@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@@H]2[C@H](O)C[C@H]1C3	ZINC000005843240	EE	Annotated	Mild	
C=C1C[C@]23CC[C@@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@@H]2[C@@H](O)C[C@H]1C3	ZINC000005843247	EE	Annotated	Mild	
CCOC(=O)[C@@](C)(Cc1ccc(O)cn1)NC(=O)c1ccccc1	ZINC000005844397	EE	Annotated	Anodyne	
Cc1[nH]c(=O)nc2c1[C@@H](NCCCN(C)C)c1cc(Cl)ccc1N2	ZINC000005846882	EE	Annotated	Anodyne	
CCc1cc([C@H](O)CN2C(=O)c3ccccc3C2=O)c(OC)nc1C	ZINC000005847594	EE	Annotated	Anodyne	
CCc1cc([C@@H](O)CN2C(=O)c3ccccc3C2=O)c(OC)nc1C	ZINC000005847599	EE	Annotated	Anodyne	
C=CCN1CC[C@@](O)(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1	ZINC000005849693	EE	Annotated	Mild	
COc1ccc2c3c1O[C@@H]1C(OC)(OC)C[C@]4(C=C2)CN(C)CC[C@]314	ZINC000005852915	EE	Annotated	Anodyne	 
CC#CC#C/C=C1/O[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)[C@@H]2O[C@H]12	ZINC000005853320	EE	Annotated	Mild	
CCCc1cc(NCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C	ZINC000005883399	EE	Annotated	Anodyne	
CCOC(OCC)[C@H](CCc1ccccc1)c1c(N)nc(N)[nH]c1=O	ZINC000005884332	EE	Annotated	Anodyne	
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1c3ccccc3[C@@H]2S1(=O)=O	ZINC000005884359	EE	Annotated	Anodyne	
O=C1[C@H]2[C@H]3c4ccccc4[C@@H]([C@H]2C(=O)N1c1ccccc1)S3(=O)=O	ZINC000005884367	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C[C@]23C=C[C@H]1O3	ZINC000005905540	EE	Annotated	Anodyne	 
CC[C@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@H]3C1=O	ZINC000005907887	EE	Annotated	Anodyne	
COc1ccc2c(c1)OC[C@](O)(Cc1ccc(OC)c(OC)c1)[C@@H]2O	ZINC000005918420	EE	Annotated	Anodyne	
COc1ccc2c(c1)OC[C@@](O)(Cc1ccc(OC)c(OC)c1)[C@@H]2O	ZINC000005918434	EE	Annotated	Anodyne	
COc1ccc2c(c1)OC[C@@](O)(Cc1ccc(OC)c(OC)c1)[C@H]2O	ZINC000005918437	EE	Annotated	Anodyne	
CCOC(=O)c1cc2c3c(c(C(C)=O)c(O)c2[nH]1)N(C(C)=O)CC3	ZINC000005922320	EE	Annotated	Anodyne	
C=CCN(c1cc(OC)c2[nH]cc(C)c2c1[N+](=O)[O-])S(C)(=O)=O	ZINC000005922556	EE	Annotated	Mild	
CC[C@H](C)[C@H]1C[C@@H]([C@H](C)CC)C=C1[C@H](O)C[C@H](O)[C@H](O)C(=O)O	ZINC000005922615	EE	Annotated	Anodyne	in-man
CC[C@H](C)[C@H]1C[C@H]([C@H](C)CC)C=C1[C@H](O)C[C@H](O)[C@H](O)C(=O)O	ZINC000005922693	EE	Annotated	Anodyne	in-man
O=C1N[C@@H]2ON=C(c3ccccc3)[C@H]2[C@H]2ON=C(c3ccccc3)N12	ZINC000005923889	EE	Annotated	Anodyne	 
O=C1N[C@@H]2ON=C(c3ccccc3)[C@@H]2[C@H]2ON=C(c3ccccc3)N12	ZINC000005923896	EE	Annotated	Anodyne	 
CCOC(=O)/C=C(/C)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2	ZINC000005924130	EE	Annotated	Mild	
CCOC(=O)[C@@H](C(=O)COC(C)(C)C)[C@@H]1C=C[C@H](OC(C)=O)C1	ZINC000005924657	EE	Annotated	Anodyne	
CCO[C@@H](CI)O[C@@H]1C=C[C@H](OC(C)=O)C1	ZINC000005924668	EE	Annotated	Reactive	
CCO[C@H](CI)O[C@@H]1C=C[C@H](OC(C)=O)C1	ZINC000005924670	EE	Annotated	Reactive	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(Br)cc1	ZINC000005924699	EE	Annotated	Mild	
CN(C)c1nc(N(C)C)nc(N(C)C23CC4CC(CC(C4)C2)C3)n1	ZINC000005925078	EE	Annotated	Anodyne	
COC(=O)[C@@H]1N2C(=S)N(c3ccccc3)C(=O)[C@H]2SC1(C)C	ZINC000005925133	EE	Annotated	Anodyne	
CC[C@H](C)[C@H]1C=C([C@H](O)C[C@H](O)[C@H](O)C(=O)O)[C@@H]([C@@H](C)CC)C1	ZINC000005925345	EE	Annotated	Anodyne	in-man
O=[N+]([O-])c1cc(S(=O)(=O)NCCc2ccccn2)ccc1Cl	ZINC000005931347	EE	Annotated	Bother	 
OCC(CO)OCn1c(Cl)nc2c(Cl)cc(Cl)cc21	ZINC000005932745	EE	Annotated	Anodyne	
O[C@@H]1CO[C@@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H]1O	ZINC000005932795	EE	Annotated	Anodyne	
OCC(CO)OCn1c(Cl)nc2cc(Cl)c(Cl)cc21	ZINC000005932802	EE	Annotated	Anodyne	
OCC(CO)OCn1c(Cl)nc2c(Cl)c(Cl)ccc21	ZINC000005932934	EE	Annotated	Anodyne	
O=C1Nc2c(CC3=CCNC3)ccnc2N(C2CC2)c2ncccc21	ZINC000005933753	EE	Annotated	Anodyne	
Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(C)CC2)cc1	ZINC000005937336	EE	Annotated	Anodyne	 
Cc1cccc2c1[C@]13O[C@H](C)[C@]4(C)C[C@@H]5OC(=O)[C@@]1(C)[C@@H]5[C@]34C(=O)O2	ZINC000005954886	EE	Annotated	Anodyne	
CC1(C)[C@@H](Br)CC[C@]2(C)O[C@H]3COC(=O)C3=C[C@@H](O)[C@@H]12	ZINC000005963918	EE	Annotated	Reactive	
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3	ZINC000005963974	EE	Annotated	Anodyne	 
c1ccc(CSc2nc(N3CCOCC3)c3cn[nH]c3n2)cc1	ZINC000005974587	EE	Annotated	Anodyne	
Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)n2ccnc2)o1	ZINC000005983523	EE	Annotated	Anodyne	 
COC[C@H](C)N(Cc1ccccc1OC)C(=O)c1cc(C)[nH]c(=O)c1	ZINC000055167167	EE	Annotated	Anodyne	 
COC[C@@H](C)N(Cc1ccccc1OC)C(=O)c1cc(C)[nH]c(=O)c1	ZINC000055167170	EE	Annotated	Anodyne	 
Cc1nn(C)c(C)c1CN(C(=O)c1cc(Cl)c[nH]c1=O)C(C)C	ZINC000055197392	EE	Annotated	Anodyne	 
N#C[C@@H]1C(N)=NC(=S)[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000055545300	EE	Annotated	Mild	
CN1CCN(Cc2cc(Cl)cc(Cl)c2)[C@H](C2=NCCN2)C1	ZINC000055906565	EE	Annotated	Anodyne	 
CN1CCN(Cc2ccc(Cl)c(Cl)c2)[C@H](C2=NCCN2)C1	ZINC000055906566	EE	Annotated	Anodyne	 
CC1(C)[C@H]2C(=COc3cc(O)ccc32)[C@@H]2C(=O)C[C@]3(O)C[C@H]1[C@H]2[C@H]3O	ZINC000056874999	EE	Annotated	Anodyne	in-vitro
CC1(C)[C@H]2C(=COc3cc(O)ccc32)[C@@H]2C(=O)C[C@]3(O)C[C@@H]1[C@H]2[C@H]3O	ZINC000056875000	EE	Annotated	Anodyne	in-vitro
CCN1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1	ZINC000058078378	EE	Annotated	Anodyne	 
CN(C)CCC1=CN2[C@H]3C1=CC=C[C@H]3c1ccccc1S2(=O)=O	ZINC000058491913	EE	Annotated	Anodyne	
CN1CCN(Cc2ccc(Cl)c(Cl)c2)[C@@H](C2=NCCN2)C1	ZINC000058498278	EE	Annotated	Anodyne	
O=C1CC=C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1=O	ZINC000584905346	EE	Annotated	Clean	
O=C(c1ccc(O)cc1O)N1CC[C@@H](C(F)(F)F)n2nccc21	ZINC000584905399	EE	Annotated	Anodyne	
O=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCO)s2)c1	ZINC000584905616	EE	Annotated	Mild	
O=C(O)CCC(=O)O[C@]12CCCC[C@@H]1[C@H]1CCCC[C@]1(O)OO2	ZINC000058528754	EE	Annotated	Anodyne	 
O=C1[C@H]2C=C(Br)[C@H](C[C@@H]2OCCCCCCO)[C@]12CO2	ZINC000058538563	EE	Annotated	Anodyne	
O[C@H]1CCN[C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1	ZINC000058548471	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1	ZINC000058565998	EE	Annotated	Anodyne	
COCc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C	ZINC000058568372	EE	Annotated	Reactive	
CCCCCCCCS(=O)(=O)N[C@@H]1CCC[C@H](CC(=O)O)[C@H]1O	ZINC000058582869	EE	Annotated	Mild	
CCCCCCCCS(=O)(=O)N[C@H]1CCC[C@H](CC(=O)O)[C@@H]1O	ZINC000058582919	EE	Annotated	Mild	
CCCCCCCCS(=O)(=O)N[C@H]1CCC[C@H](CC(=O)O)[C@H]1O	ZINC000058582920	EE	Annotated	Mild	
O=S1(=O)COC[C@@H](COCc2ccccc2)N1Cc1ccccc1	ZINC000058583578	EE	Annotated	Anodyne	
O=S1(=O)COC[C@H](COCc2ccccc2)N1Cc1ccccc1	ZINC000058583579	EE	Annotated	Anodyne	
O=S1(=O)COC[C@@H](COCc2ccc(-c3ccccc3)cc2)N1	ZINC000058584051	EE	Annotated	Anodyne	
CC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1[N+](=O)[O-]	ZINC000058592416	EE	Annotated	Reactive	
C=CCOC(=O)[C@@H](NOS(=O)(=O)c1ccc(C)cc1)[C@@H](C)CC	ZINC000058609386	EE	Annotated	Mild	
O=C1C[C@H](O)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12	ZINC000058648663	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc(Cl)c1	ZINC000058655637	EE	Annotated	Anodyne	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1Cl	ZINC000058662627	EE	Annotated	Anodyne	
C[C@]1(CS(=O)(=O)c2ccc(F)cc2)OO[C@H]2C[C@@H]1CC[C@@]2(C)O	ZINC000058668534	EE	Annotated	Reactive	
NS(=O)(=O)c1cccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c12	ZINC000586878824	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12	ZINC000586878827	EE	Annotated	Anodyne	
C#Cc1cccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1	ZINC000586878952	EE	Annotated	Mild	
O=C(O)/C=C/c1ccccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586879835	EE	Annotated	Anodyne	
O=C(O)/C=C\c1ccccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586879841	EE	Annotated	Anodyne	
O=C(O)c1ccccc1/C=C/c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586880245	EE	Annotated	Anodyne	
O=C(O)c1ccccc1/C=C\c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586880254	EE	Annotated	Anodyne	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000586880871	EE	Annotated	Mild	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586881509	EE	Annotated	Anodyne	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(O)nc(S)nc2[nH]1	ZINC000586882291	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1	ZINC000586883288	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1	ZINC000586883289	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12	ZINC000586883962	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3CCCC(=O)CC3)[nH]c12	ZINC000586883963	EE	Annotated	Anodyne	
O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(S(=O)(=O)O)cc3[nH]1)C2	ZINC000586884436	EE	Annotated	Anodyne	
O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(S(=O)(=O)O)cc3[nH]1)C2	ZINC000586884439	EE	Annotated	Anodyne	
O=S(=O)(c1ccc2nc(C3=CCCC3)[nH]c2c1)N1CCOCC1	ZINC000586885530	EE	Annotated	Anodyne	
CC(C)[C@](C)(O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000586885856	EE	Annotated	Anodyne	
CC(C)[C@@](C)(O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000586885863	EE	Annotated	Anodyne	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586886611	EE	Annotated	Anodyne	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586886612	EE	Annotated	Anodyne	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586886613	EE	Annotated	Anodyne	
Cc1ccc([C@H](C)[C@H](O)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000586886614	EE	Annotated	Anodyne	
O=C(O)C[C@H](O)Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	ZINC000586887056	EE	Annotated	Anodyne	
O=C(O)C[C@@H](O)Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	ZINC000586887059	EE	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c(C[C@@H](C)O)nc2c1	ZINC000586887078	EE	Annotated	Anodyne	
CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](C)O)nc2c1	ZINC000586887084	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@](C)(O)C(C)C)[nH]c2c1	ZINC000586888071	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@](C)(O)C(C)C)[nH]c2c1	ZINC000586888082	EE	Annotated	Anodyne	
O=C(O)C[C@@H](O)Cc1nc2cc(Cl)cc(Br)c2[nH]1	ZINC000586888556	EE	Annotated	Anodyne	
O=C(O)C[C@H](O)Cc1nc2cc(Cl)cc(Br)c2[nH]1	ZINC000586888557	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c([C@@H](O)c3cccc(O)c3)nc2cc1OC	ZINC000586888896	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c([C@H](O)c3cccc(O)c3)nc2cc1OC	ZINC000586888905	EE	Annotated	Anodyne	
C[C@H](O)Cc1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586889644	EE	Annotated	Anodyne	
C[C@@H](O)Cc1nc2c(I)cnc(Cl)c2[nH]1	ZINC000586889651	EE	Annotated	Anodyne	
C[C@H](O)Cc1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586890237	EE	Annotated	Anodyne	
C[C@@H](O)Cc1nc2c(Br)cnc(Br)c2[nH]1	ZINC000586890245	EE	Annotated	Anodyne	
CC(C)[C@@](C)(O)c1nc2cc(I)cnc2[nH]1	ZINC000586890508	EE	Annotated	Anodyne	
CC(C)[C@](C)(O)c1nc2cc(I)cnc2[nH]1	ZINC000586890511	EE	Annotated	Anodyne	
Nc1ccc(Oc2ccc3nc(C[C@@H](O)CC(=O)O)[nH]c3c2)cc1	ZINC000586890815	EE	Annotated	Clean	
Nc1ccc(Oc2ccc3nc(C[C@H](O)CC(=O)O)[nH]c3c2)cc1	ZINC000586890848	EE	Annotated	Clean	
Cc1c(Br)cc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1C	ZINC000586890873	EE	Annotated	Anodyne	
Cc1c(Br)cc2nc(C[C@H](O)CC(=O)O)[nH]c2c1C	ZINC000586890879	EE	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000586891796	EE	Annotated	Anodyne	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000586891801	EE	Annotated	Anodyne	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000586891803	EE	Annotated	Anodyne	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000586891804	EE	Annotated	Anodyne	
O=C(O)C[C@@H](O)Cc1nc2cc(Br)cc(Cl)c2[nH]1	ZINC000586893128	EE	Annotated	Anodyne	
O=C(O)C[C@H](O)Cc1nc2cc(Br)cc(Cl)c2[nH]1	ZINC000586893132	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc([C@H](O)c3cccc(O)c3)[nH]c2cc1[N+](=O)[O-]	ZINC000586893224	EE	Annotated	Bother	
O=[N+]([O-])c1cc2nc([C@@H](O)c3cccc(O)c3)[nH]c2cc1[N+](=O)[O-]	ZINC000586893233	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1OC	ZINC000586893274	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1OC	ZINC000586893277	EE	Annotated	Anodyne	
Oc1cccc([C@@H](O)c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	ZINC000586893794	EE	Annotated	Anodyne	
Oc1cccc([C@H](O)c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	ZINC000586893802	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1	ZINC000586893931	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1	ZINC000586893932	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2n1	ZINC000586895312	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4cccc(CO)c4)[nH]c3c2)NNC(=O)C1	ZINC000586895526	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc([C@@H]4CC[C@H](O)CC4)[nH]c3c2)NNC(=O)C1	ZINC000586896206	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(CCCCc3cccc(O)c3)[nH]c12	ZINC000586896260	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(CCc3cccc(O)c3)[nH]c12	ZINC000586896826	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1	ZINC000586899237	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12	ZINC000586899316	EE	Annotated	Anodyne	
O=C1COc2cc3[nH]c(C45CCC(CO)(CC4)CC5)nc3cc2N1	ZINC000586900039	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1	ZINC000586900266	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1	ZINC000586900267	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1	ZINC000586900268	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1	ZINC000586900269	EE	Annotated	Anodyne	
CC(C)(CO)[C@@H](O)c1nc2ccc(I)cc2[nH]1	ZINC000586900325	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3ccoc3COc3ccc(C=O)cc3)nc-2[nH]1	ZINC000586900798	EE	Annotated	Anodyne	
CC(C)(CO)[C@@H](O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586900973	EE	Annotated	Bother	
CC(C)(CO)[C@@H](O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586901400	EE	Annotated	Anodyne	
CC(C)(CO)[C@@H](O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586901909	EE	Annotated	Bother	
CC(C)(CO)[C@@H](O)c1nc2cccc(I)c2[nH]1	ZINC000586902101	EE	Annotated	Anodyne	
CC(C)(CO)[C@@H](O)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	ZINC000586902137	EE	Annotated	Anodyne	
Cc1c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)oc2c1[C@H](O)CCC2	ZINC000586903210	EE	Annotated	Anodyne	
Cc1c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)oc2c1[C@@H](O)CCC2	ZINC000586903221	EE	Annotated	Anodyne	
Cc1oc2c(c1-c1nc3cccc(S(N)(=O)=O)c3[nH]1)C(=O)CCC2	ZINC000586903269	EE	Annotated	Anodyne	
Cc1c(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)oc2c1[C@H](O)CCC2	ZINC000586903509	EE	Annotated	Anodyne	
Cc1c(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)oc2c1[C@@H](O)CCC2	ZINC000586903512	EE	Annotated	Anodyne	
Cc1oc2c(c1-c1nc3ccc(S(N)(=O)=O)cc3[nH]1)C(=O)CCC2	ZINC000586903816	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)oc2c1[C@@H](O)CCC2	ZINC000586903911	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)oc2c1[C@H](O)CCC2	ZINC000586903912	EE	Annotated	Anodyne	
CC(C)(CO)[C@@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000586904529	EE	Annotated	Anodyne	
COc1ccc(C=O)c2cc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)oc12	ZINC000586904597	EE	Annotated	Mild	
CC(C)(CO)[C@@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000586905018	EE	Annotated	Anodyne	
O=C1CCc2cc3nc(-c4ccc5c(c4)C(=O)OC5=O)[nH]c3cc2N1	ZINC000586906035	EE	Annotated	Reactive	
O=C1O/C(=C\c2nc3ccc(-n4cnnn4)cc3[nH]2)c2ccccc21	ZINC000586906278	EE	Annotated	Anodyne	
O=C1O/C(=C/c2nc3ccc(-n4cnnn4)cc3[nH]2)c2ccccc21	ZINC000586906284	EE	Annotated	Anodyne	
O=C1OC(=O)c2cc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)ccc21	ZINC000586906296	EE	Annotated	Reactive	
CC1(C)OC(=O)C[C@@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586906475	EE	Annotated	Anodyne	
CC1(C)OC(=O)C[C@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586906476	EE	Annotated	Anodyne	
O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586906700	EE	Annotated	Anodyne	
O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000586906701	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(C[C@H]3CCc4occc4C3=O)nc12	ZINC000586906727	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(C[C@@H]3CCc4occc4C3=O)nc12	ZINC000586906728	EE	Annotated	Anodyne	
O=C1OC(=O)c2cc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)ccc21	ZINC000586906768	EE	Annotated	Reactive	
Ic1cccc2nc(CC3OCCO3)[nH]c12	ZINC000586907083	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2cn1	ZINC000586907099	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2cn1	ZINC000586907100	EE	Annotated	Anodyne	
CC[C@@H]1OCCC[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586907420	EE	Annotated	Anodyne	
CC[C@H]1OCCC[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586907427	EE	Annotated	Anodyne	
CC[C@H]1OCCC[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586907428	EE	Annotated	Anodyne	
CC[C@@H]1OCCC[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586907430	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(Br)cc2nc(CC3OCCO3)[nH]c12	ZINC000586907493	EE	Annotated	Bother	
COC(=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2n1	ZINC000586907868	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2n1	ZINC000586907870	EE	Annotated	Anodyne	
O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000586908166	EE	Annotated	Anodyne	
O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1	ZINC000586908182	EE	Annotated	Anodyne	
Oc1cccc2c1OCC(c1nc3cc(-n4cnnn4)ccc3[nH]1)=C2	ZINC000586908340	EE	Annotated	Anodyne	
Ic1cccc2nc(C[C@@H]3COCCO3)[nH]c12	ZINC000586908496	EE	Annotated	Anodyne	
Ic1cccc2nc(C[C@H]3COCCO3)[nH]c12	ZINC000586908497	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(Br)cc2nc(C[C@@H]3COCCO3)[nH]c12	ZINC000586908524	EE	Annotated	Bother	
O=[N+]([O-])c1cc(Br)cc2nc(C[C@H]3COCCO3)[nH]c12	ZINC000586908537	EE	Annotated	Bother	
CC[C@@H]1OCCC[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586908694	EE	Annotated	Anodyne	
CC[C@H]1OCCC[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586908695	EE	Annotated	Anodyne	
CC[C@H]1OCCC[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586908696	EE	Annotated	Anodyne	
CC[C@@H]1OCCC[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586908697	EE	Annotated	Anodyne	
Ic1ccc2nc(CC3OCCO3)[nH]c2c1	ZINC000586908795	EE	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c1ccc1nc(C[C@@H]3COCCO3)[nH]c21	ZINC000586909122	EE	Annotated	Clean	
O=C1c2ccccc2C(=O)c2c1ccc1nc(C[C@H]3COCCO3)[nH]c21	ZINC000586909136	EE	Annotated	Clean	
O=C1OC(=O)c2cc(-c3nc4nc(Br)c[nH]c-4n3)ccc21	ZINC000586909203	EE	Annotated	Reactive	
O=C1COc2cc3[nH]c(C[C@H]4CCc5occc5C4=O)nc3cc2N1	ZINC000586909218	EE	Annotated	Anodyne	
O=C1COc2cc3[nH]c(C[C@@H]4CCc5occc5C4=O)nc3cc2N1	ZINC000586909220	EE	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c1ccc1nc(CC3OCCO3)[nH]c21	ZINC000586909313	EE	Annotated	Clean	
COC(=O)c1cc(Br)c2[nH]c(CC3OCCO3)nc2c1	ZINC000586909812	EE	Annotated	Anodyne	
Clc1ncc(Br)c2nc(C[C@H]3COCCO3)[nH]c12	ZINC000586909964	EE	Annotated	Anodyne	
Clc1ncc(Br)c2nc(C[C@@H]3COCCO3)[nH]c12	ZINC000586909965	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)nc-2[nH]1	ZINC000586909974	EE	Annotated	Mild	
N=c1[nH]cc2nc(CCCCCC#CCO[C@H]3CCCCO3)nc-2[nH]1	ZINC000586910065	EE	Annotated	Mild	
Ic1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1	ZINC000586910507	EE	Annotated	Anodyne	
Ic1ccc2nc(C[C@H]3COCCO3)[nH]c2c1	ZINC000586910508	EE	Annotated	Anodyne	
O=[N+]([O-])c1c(Br)ccc2nc(C[C@@H]3COCCO3)[nH]c12	ZINC000586910653	EE	Annotated	Bother	
O=[N+]([O-])c1c(Br)ccc2nc(C[C@H]3COCCO3)[nH]c12	ZINC000586910785	EE	Annotated	Bother	
O=[N+]([O-])c1c(Br)ccc2nc(CC3OCCO3)[nH]c12	ZINC000586911211	EE	Annotated	Bother	
CC1=C(c2ccc3nc([C@H]4CC(=O)OC4(C)C)[nH]c3c2)NNC(=O)C1	ZINC000586911231	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc([C@@H]4CC(=O)OC4(C)C)[nH]c3c2)NNC(=O)C1	ZINC000586911237	EE	Annotated	Anodyne	
Clc1c(Br)cnc2[nH]c(C[C@H]3COCCO3)nc12	ZINC000586911437	EE	Annotated	Anodyne	
Clc1c(Br)cnc2[nH]c(C[C@@H]3COCCO3)nc12	ZINC000586911438	EE	Annotated	Anodyne	
OC1(c2nc3ccc(I)cc3[nH]2)CCOCC1	ZINC000586912144	EE	Annotated	Anodyne	
Cc1nc2[nH]c([C@H](O)C3CCOCC3)nc2cc1Br	ZINC000586912456	EE	Annotated	Anodyne	
Cc1nc2[nH]c([C@@H](O)C3CCOCC3)nc2cc1Br	ZINC000586912461	EE	Annotated	Anodyne	
O=[N+]([O-])c1c(Br)ccc2nc(C3(O)CCOCC3)[nH]c12	ZINC000586912696	EE	Annotated	Bother	
O=C(O)c1cc(Br)cc2nc(C3(O)CCOCC3)[nH]c12	ZINC000586912814	EE	Annotated	Anodyne	
OC1(c2nc3c(Br)cnc(Cl)c3[nH]2)CCOCC1	ZINC000586912874	EE	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c1ccc1nc(C3(O)CCOCC3)[nH]c21	ZINC000586913163	EE	Annotated	Clean	
OC1(c2nc3cccc(I)c3[nH]2)CCOCC1	ZINC000586913189	EE	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c([C@H](O)C3CCOCC3)nc12	ZINC000586913479	EE	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c([C@@H](O)C3CCOCC3)nc12	ZINC000586913481	EE	Annotated	Anodyne	
NC(=O)c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1	ZINC000586913614	EE	Annotated	Anodyne	
OC1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCOCC1	ZINC000586913885	EE	Annotated	Anodyne	
N=c1[nH]c2nc(C3(c4ccc(O)cc4)CCOCC3)nc-2c(Cl)[nH]1	ZINC000586914117	EE	Annotated	Anodyne	
Oc1c(Br)ccc2nc([C@H](O)C3CCOCC3)[nH]c12	ZINC000586914159	EE	Annotated	Anodyne	
Oc1c(Br)ccc2nc([C@@H](O)C3CCOCC3)[nH]c12	ZINC000586914160	EE	Annotated	Anodyne	
Oc1ccc(C2(c3nc4c(O)nc(S)nc4[nH]3)CCOCC2)cc1	ZINC000586914162	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(Br)cc2nc(C3(O)CCOCC3)[nH]c12	ZINC000586914190	EE	Annotated	Bother	
O[C@H](c1nc2c(F)cnc(Br)c2[nH]1)C1CCOCC1	ZINC000586914261	EE	Annotated	Anodyne	
O[C@@H](c1nc2c(F)cnc(Br)c2[nH]1)C1CCOCC1	ZINC000586914263	EE	Annotated	Anodyne	
O[C@@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C1CCOCC1	ZINC000586914334	EE	Annotated	Anodyne	
O[C@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C1CCOCC1	ZINC000586914340	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)nc-2[nH]1	ZINC000586914588	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1	ZINC000586915414	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1	ZINC000586917957	EE	Annotated	Anodyne	
Ic1cnc2[nH]c(C3CC4(COC4)C3)nc2c1	ZINC000586918027	EE	Annotated	Anodyne	
N#Cc1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1	ZINC000586919577	EE	Annotated	Mild	
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(O)cc3[nH]2)cc1	ZINC000586919762	EE	Annotated	Bother	
N#Cc1cccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000586919976	EE	Annotated	Mild	
Cc1cc2[nH]c(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c(C)n1	ZINC000586920041	EE	Annotated	Bother	
Cc1cncc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000586920254	EE	Annotated	Bother	
COc1cccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12	ZINC000586920484	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3cccc(O)c3[nH]2)cc1	ZINC000586920491	EE	Annotated	Bother	
COc1ccc(S(=O)(=O)Cc2nc3cccc(C#N)c3[nH]2)cc1	ZINC000586920716	EE	Annotated	Mild	
COc1ccc(S(=O)(=O)Cc2nc3cccc([N+](=O)[O-])c3[nH]2)cc1	ZINC000586920744	EE	Annotated	Bother	
COc1ccc(S(=O)(=O)Cc2nc3cc4cn[nH]c4cc3[nH]2)cc1	ZINC000586920826	EE	Annotated	Anodyne	
COc1ccc(S(=O)(=O)Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	ZINC000586920869	EE	Annotated	Bother	
COc1ccc(S(=O)(=O)Cc2nc3ccc(CCO)cc3[nH]2)cc1	ZINC000586920882	EE	Annotated	Anodyne	
COc1ccc(S(=O)(=O)Cc2nc3cccc(C(=O)O)c3[nH]2)cc1	ZINC000586920883	EE	Annotated	Anodyne	
Cc1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2n1	ZINC000586920886	EE	Annotated	Bother	
Cc1ccnc2[nH]c(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12	ZINC000586921011	EE	Annotated	Bother	
Cc1cnc2[nH]c(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1	ZINC000586921066	EE	Annotated	Bother	
Cc1cc(Cl)cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12	ZINC000586921080	EE	Annotated	Anodyne	
Cc1nccc2[nH]c(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12	ZINC000586921118	EE	Annotated	Bother	
Cc1c(Cl)ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12	ZINC000586921137	EE	Annotated	Anodyne	
Cc1c(Br)cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1C	ZINC000586921399	EE	Annotated	Anodyne	
CCS(=O)(=O)c1cccc(Cc2nc3cncc([N+](=O)[O-])c3[nH]2)c1	ZINC000586921836	EE	Annotated	Bother	
Cc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Cl	ZINC000586921844	EE	Annotated	Anodyne	
O=S(=O)(CCc1nc2cnccc2[nH]1)c1ccc2c(c1)CCC2	ZINC000586921911	EE	Annotated	Anodyne	
N[C@@H](CP(=O)(O)O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	ZINC000586922001	EE	Annotated	Anodyne	
N[C@@H](CP(=O)(O)O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	ZINC000586922090	EE	Annotated	Anodyne	
CCS(=O)(=O)c1ccccc1-c1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000586922260	EE	Annotated	Bother	
O=S(=O)(CCc1nc2cccnc2[nH]1)c1ccc2c(c1)CCC2	ZINC000586922281	EE	Annotated	Anodyne	
CCS(=O)(=O)c1cccc(Cc2nc3cncc(OC)c3[nH]2)c1	ZINC000586922342	EE	Annotated	Anodyne	
CCS(=O)(=O)c1cccc(Cc2nc3ccnc(OC)c3[nH]2)c1	ZINC000586922367	EE	Annotated	Anodyne	
CCS(=O)(=O)c1ccccc1-c1nc2ccc(C(=O)OC)nc2[nH]1	ZINC000586922479	EE	Annotated	Anodyne	
CCS(=O)(=O)c1ccccc1-c1nc2c(C(=O)OC)ccnc2[nH]1	ZINC000586922728	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C\c1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586922746	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000586922756	EE	Annotated	Anodyne	
CCS(=O)(=O)c1ccccc1-c1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000586922848	EE	Annotated	Bother	
CCS(=O)(=O)c1cccc(Cc2nc3cnc(Cl)[nH]c-3n2)c1	ZINC000586923025	EE	Annotated	Anodyne	
O=S(=O)(CCc1nc2ccnc(O)c2[nH]1)c1ccc2c(c1)CCC2	ZINC000586923065	EE	Annotated	Anodyne	
CCS(=O)(=O)c1cccc(Cc2nc3c(Cl)ncnc3[nH]2)c1	ZINC000586923069	EE	Annotated	Anodyne	
CCS(=O)(=O)c1cccc(Cc2nc3nc(Cl)c[nH]c-3n2)c1	ZINC000586923079	EE	Annotated	Anodyne	
Nc1ccnc2[nH]c(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc12	ZINC000586923110	EE	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C(C)(C)C)nc2[nH]1	ZINC000586923285	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C\c1nc2cc(C#N)cc(Br)c2[nH]1	ZINC000586923293	EE	Annotated	Mild	
CS(=O)(=O)/C=C/c1nc2cc(C#N)cc(Br)c2[nH]1	ZINC000586923294	EE	Annotated	Mild	
N[C@@H](CP(=O)(O)O)c1nc2ccc(SC(F)(F)F)cc2[nH]1	ZINC000586923352	EE	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(Cl)cc(F)c2[nH]1	ZINC000586923363	EE	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2ccc3c(c2[nH]1)CCCC3	ZINC000586923510	EE	Annotated	Anodyne	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(Cl)c(F)cc2[nH]1	ZINC000586923560	EE	Annotated	Anodyne	
Nc1ccc(Oc2ccc3nc([C@@H](N)CP(=O)(O)O)[nH]c3c2)cc1	ZINC000586923651	EE	Annotated	Clean	
CS(=O)(=O)/C=C\c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000586923758	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000586923759	EE	Annotated	Anodyne	
CSc1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1	ZINC000586923777	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C\c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586923784	EE	Annotated	Bother	
CS(=O)(=O)/C=C/c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000586923785	EE	Annotated	Bother	
CS(=O)(=O)/C=C\c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000586923789	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000586923790	EE	Annotated	Anodyne	
C=CCc1cccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12	ZINC000586923817	EE	Annotated	Mild	
CS(=O)(=O)/C=C\c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586923860	EE	Annotated	Bother	
CS(=O)(=O)/C=C/c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000586923861	EE	Annotated	Bother	
CC(C)Oc1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1	ZINC000586923865	EE	Annotated	Anodyne	
O=C(O)c1cc(F)cc2nc(CS(=O)(=O)C3CCCC3)[nH]c12	ZINC000586923956	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2n1	ZINC000586923993	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2n1	ZINC000586923994	EE	Annotated	Anodyne	
O=C1CCc2cc3nc(CS(=O)(=O)C4CCCC4)[nH]c3cc2N1	ZINC000586924161	EE	Annotated	Anodyne	
O=[N+]([O-])c1cnc2[nH]c(/C=C\S(=O)(=O)c3ccccc3)nc2c1	ZINC000586924207	EE	Annotated	Bother	
O=[N+]([O-])c1cnc2[nH]c(/C=C/S(=O)(=O)c3ccccc3)nc2c1	ZINC000586924208	EE	Annotated	Bother	
COC(=O)c1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cn1	ZINC000586924401	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cn1	ZINC000586924403	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2cccc(I)c2[nH]1	ZINC000586924430	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C\c1nc2cccc(I)c2[nH]1	ZINC000586924433	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1F	ZINC000586924532	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(/C=C/S(=O)(=O)c3ccccc3)nc12	ZINC000586924694	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(/C=C\S(=O)(=O)c3ccccc3)nc12	ZINC000586924695	EE	Annotated	Anodyne	
O=[N+]([O-])c1cncc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c12	ZINC000586924701	EE	Annotated	Bother	
O=[N+]([O-])c1cncc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c12	ZINC000586924702	EE	Annotated	Bother	
O=S(=O)(Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)C1CCCC1	ZINC000586924748	EE	Annotated	Anodyne	
O=C(O)c1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1F	ZINC000586925138	EE	Annotated	Anodyne	
Cc1cncc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c12	ZINC000586925497	EE	Annotated	Anodyne	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3cnccc3[nH]2)cc1	ZINC000586925650	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc12	ZINC000586925695	EE	Annotated	Unstable	
CS(=O)(=O)/C=C\c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	ZINC000586925867	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	ZINC000586925870	EE	Annotated	Anodyne	
O=S(=O)(Cl)c1cc(-c2nc3cnnc(O)c3[nH]2)ccc1Cl	ZINC000586926492	EE	Annotated	Unstable	
O=S(=O)(Cl)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1Cl	ZINC000586926835	EE	Annotated	Unstable	
O=S(=O)(Cl)c1cc(-c2nc3c(O)ncnc3[nH]2)ccc1Cl	ZINC000586926852	EE	Annotated	Unstable	
O=S(=O)(Cl)c1ccc(-c2nc3cnnc(O)c3[nH]2)cc1Cl	ZINC000586927147	EE	Annotated	Unstable	
CS(=O)(=O)/C=C\c1nc2ccc(I)cc2[nH]1	ZINC000586927166	EE	Annotated	Anodyne	
CS(=O)(=O)/C=C/c1nc2ccc(I)cc2[nH]1	ZINC000586927167	EE	Annotated	Anodyne	
CCc1ccc(-c2nc3cnnc(O)c3[nH]2)cc1S(=O)(=O)Cl	ZINC000586927315	EE	Annotated	Unstable	
CCc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1S(=O)(=O)Cl	ZINC000586927866	EE	Annotated	Unstable	
CCc1ccc(-c2nc3c(N)ncnc3[nH]2)cc1S(=O)(=O)Cl	ZINC000586927982	EE	Annotated	Unstable	
CN(Cc1nc2cccc(Cl)c2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586928440	EE	Annotated	Anodyne	
CN(Cc1nc2cnccc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000586928451	EE	Annotated	Anodyne	
Cc1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2cc1F	ZINC000586928564	EE	Annotated	Anodyne	
Cc1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2cc1C	ZINC000586928656	EE	Annotated	Anodyne	
Cc1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1C	ZINC000586928738	EE	Annotated	Anodyne	
Cc1ccc(C)c2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc12	ZINC000586928851	EE	Annotated	Anodyne	
CN(Cc1nc2cc(F)cc(F)c2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586928938	EE	Annotated	Anodyne	
CCc1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1	ZINC000586928963	EE	Annotated	Anodyne	
Cc1cc(F)c2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc2c1	ZINC000586928984	EE	Annotated	Anodyne	
CN(Cc1nc2ccc(F)c(F)c2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586929107	EE	Annotated	Anodyne	
Cc1cc(C)c2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc2c1	ZINC000586929205	EE	Annotated	Anodyne	
NS(=O)(=O)Cc1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1	ZINC000586929310	EE	Annotated	Anodyne	
CN(Cc1nc2ccc(Cl)cc2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586929465	EE	Annotated	Anodyne	
CN(Cc1nc2cc(F)c(F)cc2[nH]1)S(=O)(=O)c1cccnc1	ZINC000586929525	EE	Annotated	Anodyne	
COc1cc(OC)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1	ZINC000586929566	EE	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(F)cc2[nH]1	ZINC000586929575	EE	Annotated	Anodyne	
Cc1c(F)ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12	ZINC000586929645	EE	Annotated	Anodyne	
COc1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2cc1C	ZINC000586929650	EE	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c1	ZINC000586929673	EE	Annotated	Anodyne	
CN(Cc1nc2cccc(F)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000586929734	EE	Annotated	Mild	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1	ZINC000586929748	EE	Annotated	Anodyne	
Cc1c(Br)ccc2nc(CCS(=O)(=O)N(C)C)[nH]c12	ZINC000586929759	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cncnc3[nH]2)c1	ZINC000586929766	EE	Annotated	Anodyne	
Cc1cc(Br)cc2nc(CCS(=O)(=O)N(C)C)[nH]c12	ZINC000586929773	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000586929835	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)CCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000586929872	EE	Annotated	Anodyne	
Cc1cc2[nH]c(COc3ccc(S(N)(=O)=O)cc3C)nc2c(C)n1	ZINC000586929890	EE	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c(CCS(=O)(=O)N(C)C)nc2c1	ZINC000586929900	EE	Annotated	Anodyne	
Cc1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2c1	ZINC000586929934	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(N)ccnc3[nH]2)c1	ZINC000586929937	EE	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)c1	ZINC000586929993	EE	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3c(OC(F)(F)F)cccc3[nH]2)c1	ZINC000586930016	EE	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)c1	ZINC000586930062	EE	Annotated	Anodyne	
Cc1cnc(Cl)c2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c12	ZINC000586930239	EE	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(C)c2[nH]1	ZINC000586930240	EE	Annotated	Anodyne	
COc1cccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c12	ZINC000586930296	EE	Annotated	Anodyne	
COc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1C	ZINC000586930316	EE	Annotated	Anodyne	
NS(=O)(=O)c1c[nH]c(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)c1	ZINC000586930393	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3nc(Cl)ccc3[nH]2)o1	ZINC000586930400	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)o1	ZINC000586930405	EE	Annotated	Anodyne	
Cc1ccc2c(ccc3[nH]c(-c4cc(S(N)(=O)=O)c[nH]4)nc32)n1	ZINC000586930407	EE	Annotated	Anodyne	
NS(=O)(=O)Cc1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1	ZINC000586930498	EE	Annotated	Anodyne	
Cc1cnc(Cl)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12	ZINC000586930584	EE	Annotated	Anodyne	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(F)c2[nH]1	ZINC000586930608	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)o1	ZINC000586930869	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3cnc(Cl)cc3[nH]2)o1	ZINC000586930874	EE	Annotated	Anodyne	
Cc1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cc1Br	ZINC000586930928	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3ncc[nH]c-3n2)c1	ZINC000586931060	EE	Annotated	Anodyne	
COc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1F	ZINC000586931321	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(F)cc(F)cc3[nH]2)o1	ZINC000586931433	EE	Annotated	Anodyne	
Cc1ccnc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc12	ZINC000586931452	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(F)c(F)ccc3[nH]2)o1	ZINC000586931508	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)o1	ZINC000586931522	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(Cl)cncc3[nH]2)o1	ZINC000586931532	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(Cl)nccc3[nH]2)o1	ZINC000586931557	EE	Annotated	Anodyne	
Cc1cnc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2c1	ZINC000586931847	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(-c2nc3nccc(Cl)c3[nH]2)o1	ZINC000586931859	EE	Annotated	Anodyne	
Cc1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2n1	ZINC000586931865	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc(OCc2nc3cccc(O)c3[nH]2)cc1	ZINC000586932025	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2ccc(OC)nc2[nH]1)C(C)C	ZINC000586932117	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2ccc(OC)nc2[nH]1)C(C)C	ZINC000586932118	EE	Annotated	Anodyne	
Cc1nccc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc12	ZINC000586932180	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2cc(OC)ncc2[nH]1)C(C)C	ZINC000586932221	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2cc(OC)ncc2[nH]1)C(C)C	ZINC000586932222	EE	Annotated	Anodyne	
Cc1cncc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c12	ZINC000586932262	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2nc(Cl)c[nH]c-2n1)C(C)C	ZINC000586932378	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2nc(Cl)c[nH]c-2n1)C(C)C	ZINC000586932383	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2ccnc(OC)c2[nH]1)C(C)C	ZINC000586932587	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2ccnc(OC)c2[nH]1)C(C)C	ZINC000586932588	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2ccc(CO)cc2[nH]1)C(C)C	ZINC000586932613	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2ccc(CO)cc2[nH]1)C(C)C	ZINC000586932615	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2c(Cl)ncnc2[nH]1)C(C)C	ZINC000586932868	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2c(Cl)ncnc2[nH]1)C(C)C	ZINC000586932869	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2ccnc(O)c2[nH]1)C(C)C	ZINC000586933087	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2ccnc(O)c2[nH]1)C(C)C	ZINC000586933089	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2cnc(Cl)[nH]c-2n1)C(C)C	ZINC000586933249	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2cnc(Cl)[nH]c-2n1)C(C)C	ZINC000586933251	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2cc(N)c(N)cc2[nH]1)C(C)C	ZINC000586933664	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2cc(N)c(N)cc2[nH]1)C(C)C	ZINC000586933665	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@@H](c1nc2cncc(OC)c2[nH]1)C(C)C	ZINC000586933703	EE	Annotated	Anodyne	
CCCCS(=O)(=O)N[C@H](c1nc2cncc(OC)c2[nH]1)C(C)C	ZINC000586933704	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C#N)cccc3[nH]2)c1	ZINC000586934936	EE	Annotated	Mild	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c([N+](=O)[O-])cccc3[nH]2)c1	ZINC000586935643	EE	Annotated	Bother	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)cncc3[nH]2)c1	ZINC000586935965	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncc(Cl)cc3[nH]2)c1	ZINC000586936190	EE	Annotated	Anodyne	
Cc1cc2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c2c(C)n1	ZINC000586936507	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C#N)ccc3[nH]2)c1	ZINC000586936610	EE	Annotated	Mild	
COc1ccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2c1	ZINC000586936612	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(Cl)ccc3[nH]2)c1	ZINC000586936675	EE	Annotated	Anodyne	
COc1cccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc12	ZINC000586937058	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc4[nH]ncc4cc3[nH]2)c1	ZINC000586937074	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cnc(Cl)cc3[nH]2)c1	ZINC000586937174	EE	Annotated	Anodyne	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)nccc3[nH]2)c1	ZINC000586937205	EE	Annotated	Anodyne	
C=CCc1cccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12	ZINC000586937466	EE	Annotated	Mild	
C=CCc1cccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12	ZINC000586937468	EE	Annotated	Mild	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nccc(Cl)c3[nH]2)c1	ZINC000586939697	EE	Annotated	Anodyne	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(F)cnc3[nH]2)cc1	ZINC000586941705	EE	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(F)cnc3[nH]2)cc1	ZINC000586941712	EE	Annotated	Anodyne	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccnc(O)c3[nH]2)cc1	ZINC000586941837	EE	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccnc(O)c3[nH]2)cc1	ZINC000586941841	EE	Annotated	Anodyne	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cnccc3[nH]2)cc1	ZINC000586941893	EE	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cnccc3[nH]2)cc1	ZINC000586941894	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2cc(Cl)c(Cl)nc2[nH]1	ZINC000586941945	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2ccc(Br)cc2[nH]1	ZINC000586941949	EE	Annotated	Anodyne	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cccnc3[nH]2)cc1	ZINC000586941965	EE	Annotated	Anodyne	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cccnc3[nH]2)cc1	ZINC000586941966	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2cc(Cl)nc(Cl)c2[nH]1	ZINC000586942141	EE	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2c3ccccc3c3ccccc3c2[nH]1	ZINC000586942233	EE	Annotated	Bother	
CCS(=O)(=O)NCCCc1nc2cccc(Br)c2[nH]1	ZINC000586942279	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2ccc(C(F)(F)F)cc2[nH]1	ZINC000586942464	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2c(Cl)cnc(Cl)c2[nH]1	ZINC000586942508	EE	Annotated	Anodyne	
CNS(=O)(=O)NCc1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000586942803	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2cccc(C(F)(F)F)c2[nH]1	ZINC000586942804	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2c(Cl)c(Cl)cnc2[nH]1	ZINC000586942942	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2cc(Cl)c(F)c(F)c2[nH]1	ZINC000586942951	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2cc(OC)c(Cl)cc2[nH]1	ZINC000586943137	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2ccc(OC(C)C)cc2[nH]1	ZINC000586943579	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(Cl)ncc2[nH]1	ZINC000586943852	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccnc(Cl)c2[nH]1	ZINC000586944602	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(Cl)ccnc2[nH]1	ZINC000586944617	EE	Annotated	Anodyne	
CCS(=O)(=O)NCCCc1nc2ccc3nc(C)ccc3c2[nH]1	ZINC000586944749	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(Cl)cnc2[nH]1	ZINC000586944890	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cncc(Cl)c2[nH]1	ZINC000586945090	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(Cl)nc2[nH]1	ZINC000586945122	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000586945168	EE	Annotated	Anodyne	
CC(=O)c1ccc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2c1	ZINC000586945196	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(C#N)c2[nH]1	ZINC000586945477	EE	Annotated	Mild	
CNS(=O)(=O)c1ccc(CCc2nc3c(C)nc(C)cc3[nH]2)cc1	ZINC000586945967	EE	Annotated	Anodyne	
COc1cccc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c12	ZINC000586945995	EE	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cccc(C#N)c3[nH]2)cc1	ZINC000586946008	EE	Annotated	Mild	
COc1cc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2cc1C	ZINC000586946014	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(F)c(F)cc2[nH]1	ZINC000586946110	EE	Annotated	Anodyne	
Cc1cc2[nH]c(-c3cc(CNS(C)(=O)=O)oc3C)nc2c(C)n1	ZINC000586946120	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(F)cc(F)c2[nH]1	ZINC000586946196	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(F)c(F)c2[nH]1	ZINC000586946324	EE	Annotated	Anodyne	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C#N)cc2[nH]1	ZINC000586946510	EE	Annotated	Mild	
CNS(=O)(=O)c1cc(-c2nc3cc(SC)ccc3[nH]2)n(C)c1	ZINC000586946715	EE	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(C#N)cc3[nH]2)cc1	ZINC000586946801	EE	Annotated	Mild	
C=CCc1cccc2[nH]c(-c3cc(S(=O)(=O)NC)cn3C)nc12	ZINC000586947085	EE	Annotated	Mild	
CNS(=O)(=O)c1ccc(CCc2nc3cccc(F)c3[nH]2)cc1	ZINC000586947121	EE	Annotated	Anodyne	
CNS(=O)(=O)c1ccc(CCc2nc3cccc(OC)c3[nH]2)cc1	ZINC000586947288	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(F)cc(Cl)cc3[nH]2)n(C)c1	ZINC000586947431	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3cc(OC(C)C)ccc3[nH]2)n(C)c1	ZINC000586947432	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c4c(ccc3[nH]2)CCCC4)n(C)c1	ZINC000586947558	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(C)c(Cl)ccc3[nH]2)n(C)c1	ZINC000586947572	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3nc(C(C)(C)C)ccc3[nH]2)n(C)c1	ZINC000586947606	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(cnc4ccccc43)[nH]2)n(C)c1	ZINC000586947613	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3cc(Cl)c(C)cc3[nH]2)n(C)c1	ZINC000586947638	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(ccc4ncccc43)[nH]2)n(C)c1	ZINC000586947648	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)n(C)c1	ZINC000586947650	EE	Annotated	Mild	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1	ZINC000586947728	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cncc(Cl)c3[nH]2)c1	ZINC000586948131	EE	Annotated	Clean	
Cc1cc2[nH]c(-c3cc(NS(C)(=O)=O)ccc3O)nc2c(C)n1	ZINC000586948224	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1	ZINC000586948296	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccccc1Cc1nc2cccc(C(=O)O)c2[nH]1	ZINC000586948426	EE	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Cl)cnc3[nH]2)c1	ZINC000586948585	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccccc1Cc1nc2cc3c(cc2[nH]1)OCO3	ZINC000586948615	EE	Annotated	Anodyne	
CS(=O)(=O)Nc1ccccc1Cc1nc2cccc(C#N)c2[nH]1	ZINC000586948620	EE	Annotated	Mild	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1	ZINC000586948659	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(C#N)c3[nH]2)c1	ZINC000586948699	EE	Annotated	Mild	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccnc(Cl)c3[nH]2)c1	ZINC000586948910	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccccc1Cc1nc2cc3cn[nH]c3cc2[nH]1	ZINC000586948926	EE	Annotated	Anodyne	
COc1cccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c12	ZINC000586948989	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(C(=O)O)c3[nH]2)c1	ZINC000586949106	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(Cl)nc3[nH]2)c1	ZINC000586949264	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccccc1Cc1nc2ccc([N+](=O)[O-])cc2[nH]1	ZINC000586949635	EE	Annotated	Bother	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ncc3[nH]2)c1	ZINC000586949653	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(Cl)ccnc3[nH]2)c1	ZINC000586949755	EE	Annotated	Clean	
CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(CCO)cc2[nH]1	ZINC000586949943	EE	Annotated	Anodyne	
CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(C#N)cc2[nH]1	ZINC000586950031	EE	Annotated	Mild	
CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(CO)cc2[nH]1	ZINC000586950064	EE	Annotated	Anodyne	
CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(N)nccc3[nH]2)cc1	ZINC000586950204	EE	Annotated	Anodyne	
CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(O)nccc3[nH]2)cc1	ZINC000586950408	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(Cl)ccnc2[nH]1	ZINC000586950706	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000586950741	EE	Annotated	Anodyne	
COc1cccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c12	ZINC000586951163	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(C#N)c2[nH]1	ZINC000586951401	EE	Annotated	Mild	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccnc(Cl)c2[nH]1	ZINC000586951407	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(Cl)cnc2[nH]1	ZINC000586951420	EE	Annotated	Anodyne	
Cc1cc2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2c(C)n1	ZINC000586951431	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(Cl)nc2[nH]1	ZINC000586951714	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cncc(Cl)c2[nH]1	ZINC000586951774	EE	Annotated	Anodyne	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(Cl)ncc2[nH]1	ZINC000586951778	EE	Annotated	Anodyne	
CCCS(=O)(=O)N1CCC(c2nc3cccc(OC)c3[nH]2)CC1	ZINC000586951906	EE	Annotated	Anodyne	
CCCS(=O)(=O)N1CCC(c2nc3c(C)nc(C)cc3[nH]2)CC1	ZINC000586952274	EE	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3c(Cl)ncnc3[nH]2)CC1	ZINC000586952758	EE	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3cc4cn[nH]c4cc3[nH]2)CC1	ZINC000586952974	EE	Annotated	Anodyne	
CC1CCC(NS(=O)(=O)Cc2nc3ccc(CO)cc3[nH]2)CC1	ZINC000586952999	EE	Annotated	Anodyne	
CCCS(=O)(=O)N1CCC(c2nc3cccc(C#N)c3[nH]2)CC1	ZINC000586953136	EE	Annotated	Mild	
CCCS(=O)(=O)N1CCC(c2nc3ccc(C#N)cc3[nH]2)CC1	ZINC000586953144	EE	Annotated	Mild	
CC1CCC(NS(=O)(=O)Cc2nc3ccc(C#N)cc3[nH]2)CC1	ZINC000586953560	EE	Annotated	Mild	
CC1CCC(NS(=O)(=O)Cc2nc3cccc(C#N)c3[nH]2)CC1	ZINC000586953608	EE	Annotated	Mild	
CC1CCC(NS(=O)(=O)Cc2nc3cc(F)cnc3[nH]2)CC1	ZINC000586953729	EE	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3ccc(Cl)c(C)c3[nH]2)CC1	ZINC000586954207	EE	Annotated	Anodyne	
O=S(=O)(c1ccc(Cl)c(-c2nc3ncc[nH]c-3n2)c1)N1CCC1	ZINC000586954578	EE	Annotated	Anodyne	
CCCS(=O)(=O)N1CCC(c2nc3cc4cn[nH]c4cc3[nH]2)CC1	ZINC000586954585	EE	Annotated	Anodyne	
O=S(=O)(c1ccc(Cl)c(-c2nc3cncnc3[nH]2)c1)N1CCC1	ZINC000586954618	EE	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3cc(Cl)cc(C)c3[nH]2)CC1	ZINC000586954736	EE	Annotated	Anodyne	
CNS(=O)(=O)N1CCC(c2nc3ccc4c(c3[nH]2)CCCC4)CC1	ZINC000586954945	EE	Annotated	Anodyne	
O=S(=O)(c1ccc(Cl)c(-c2nc3cnncc3[nH]2)c1)N1CCC1	ZINC000586955684	EE	Annotated	Anodyne	
Cc1c(F)ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586957839	EE	Annotated	Anodyne	
Cc1c(F)ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586957840	EE	Annotated	Anodyne	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(F)c2[nH]1	ZINC000586957939	EE	Annotated	Anodyne	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(F)c2[nH]1	ZINC000586957942	EE	Annotated	Anodyne	
Cc1cccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586958278	EE	Annotated	Anodyne	
Cc1cccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586958279	EE	Annotated	Anodyne	
Cc1cc(F)c2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1	ZINC000586958299	EE	Annotated	Anodyne	
Cc1cc(F)c2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1	ZINC000586958300	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(C(C)(C)SCC(=O)O)[nH]c2c1OC	ZINC000586958519	EE	Annotated	Anodyne	
CC(C)(SCC(=O)O)c1nc2nc(Br)c[nH]c-2n1	ZINC000586958788	EE	Annotated	Anodyne	
Cc1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586958868	EE	Annotated	Anodyne	
Cc1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586958869	EE	Annotated	Anodyne	
CC(C)(SCc1nc2nc(Br)c[nH]c-2n1)C(=O)O	ZINC000586958959	EE	Annotated	Anodyne	
COc1cccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586959062	EE	Annotated	Anodyne	
COc1cccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12	ZINC000586959064	EE	Annotated	Anodyne	
CC(C)(SCC(=O)O)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000586959465	EE	Annotated	Bother	
CC(C)(SCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O	ZINC000586959522	EE	Annotated	Bother	
COC(=O)c1cc2[nH]c(CSC(C)(C)C(=O)O)nc2cc1OC	ZINC000586959531	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(C(C)(C)SCC(=O)O)nc2cc1OC	ZINC000586959846	EE	Annotated	Anodyne	
CC(C)(SCC(=O)O)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000586959890	EE	Annotated	Anodyne	
Cc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1F	ZINC000586960001	EE	Annotated	Anodyne	
Cc1cc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1F	ZINC000586960004	EE	Annotated	Anodyne	
COc1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586960194	EE	Annotated	Anodyne	
COc1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1	ZINC000586960196	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000586960321	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000586960326	EE	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12	ZINC000586960413	EE	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c12	ZINC000586960415	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(CSC(C)(C)C(=O)O)[nH]c2c1OC	ZINC000586960489	EE	Annotated	Anodyne	
Cc1cc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c(C)n1	ZINC000586960519	EE	Annotated	Anodyne	
Cc1cc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c(C)n1	ZINC000586960520	EE	Annotated	Anodyne	
CC(C)(SCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)O	ZINC000586960722	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(CCO)cc2[nH]1	ZINC000586960952	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(CCO)cc2[nH]1	ZINC000586960962	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000586961019	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000586961022	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000586961400	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000586961409	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(C#N)c(C#N)cc2[nH]1	ZINC000586961559	EE	Annotated	Mild	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(C#N)c(C#N)cc2[nH]1	ZINC000586961568	EE	Annotated	Mild	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000586962045	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000586962047	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000586962049	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000586962050	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000586962051	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000586962054	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000586962055	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000586962056	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1	ZINC000586962604	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1	ZINC000586962605	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000586962675	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000586962676	EE	Annotated	Anodyne	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	ZINC000586962988	EE	Annotated	Bother	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	ZINC000586962989	EE	Annotated	Bother	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000586962996	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000586962997	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000586963039	EE	Annotated	Mild	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000586963040	EE	Annotated	Mild	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cccc([N+](=O)[O-])c2[nH]1	ZINC000586963057	EE	Annotated	Bother	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cccc([N+](=O)[O-])c2[nH]1	ZINC000586963058	EE	Annotated	Bother	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000586963259	EE	Annotated	Anodyne	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000586963260	EE	Annotated	Anodyne	
N#Cc1ccccc1SCc1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000586964563	EE	Annotated	Mild	
N#Cc1ccccc1SCc1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000586965426	EE	Annotated	Mild	
CCc1cc(O)nc(SCc2nc3cc([N+](=O)[O-])cnc3[nH]2)n1	ZINC000586966182	EE	Annotated	Bother	
CCc1cc(O)nc(SCc2nc3cccc(C(N)=O)c3[nH]2)n1	ZINC000586966212	EE	Annotated	Anodyne	
Oc1cc(O)nc(SCc2nc3cc(C(F)(F)F)cnc3[nH]2)n1	ZINC000586966245	EE	Annotated	Anodyne	
Nc1ccnc2[nH]c(CSc3nc(-c4cccnc4)no3)nc12	ZINC000586966415	EE	Annotated	Anodyne	
Nc1nccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12	ZINC000586966456	EE	Annotated	Anodyne	
CCc1cc(O)nc(SCc2nc3ccc(CCO)cc3[nH]2)n1	ZINC000586966572	EE	Annotated	Anodyne	
CCc1cc(O)nc(SCc2nc3ccc(C(=O)OC)nc3[nH]2)n1	ZINC000586966576	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1F	ZINC000586966599	EE	Annotated	Bother	
COc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1OC	ZINC000586966723	EE	Annotated	Anodyne	
CCc1cc(O)nc(SCc2nc3cncc([N+](=O)[O-])c3[nH]2)n1	ZINC000586966747	EE	Annotated	Bother	
Oc1cc(O)nc(SCc2nc3c(F)cnc(Cl)c3[nH]2)n1	ZINC000586966793	EE	Annotated	Anodyne	
Oc1nccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12	ZINC000586966940	EE	Annotated	Anodyne	
Oc1cc(O)nc(SCc2nc3cc(F)c(F)c(F)c3[nH]2)n1	ZINC000586967009	EE	Annotated	Anodyne	
Oc1cc(O)nc(SCc2nc3cc4c(cc3[nH]2)OCCCO4)n1	ZINC000586967033	EE	Annotated	Anodyne	
CCOC(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1	ZINC000586967044	EE	Annotated	Anodyne	
CCc1cc(O)nc(SCc2nc3cc4nc(O)[nH]c4cc3[nH]2)n1	ZINC000586967066	EE	Annotated	Anodyne	
COc1cc(OC)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1	ZINC000586967133	EE	Annotated	Anodyne	
Cc1cc2[nH]c(CSc3nc(O)cc(O)n3)nc2cc1[N+](=O)[O-]	ZINC000586967238	EE	Annotated	Bother	
CCc1cc(O)nc(SCc2nc3ccc(C(N)=O)cc3[nH]2)n1	ZINC000586967268	EE	Annotated	Anodyne	
Nc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cn1	ZINC000586967273	EE	Annotated	Anodyne	
CCc1cc(O)nc(SCc2nc3c(C(=O)OC)ccnc3[nH]2)n1	ZINC000586967295	EE	Annotated	Anodyne	
CCc1cc(O)nc(SCc2nc3cc(C(=O)OC)ncc3[nH]2)n1	ZINC000586967342	EE	Annotated	Anodyne	
Oc1cc(O)nc(SCc2nc3cc(C(F)(F)F)ncc3[nH]2)n1	ZINC000586967393	EE	Annotated	Anodyne	
Nc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1N	ZINC000586967404	EE	Annotated	Anodyne	
NC(=O)c1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2c1	ZINC000586967858	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CSc3ncccc3C(=O)O)nc12	ZINC000586967969	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2n1	ZINC000586968035	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cn1	ZINC000586968047	EE	Annotated	Anodyne	
O=C(O)CSc1ncccc1-c1nc2ncc([N+](=O)[O-])cc2[nH]1	ZINC000586968134	EE	Annotated	Bother	
O=C(O)c1cccnc1SCc1nc2ccc(CCO)cc2[nH]1	ZINC000586968490	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(CSc3cccc[n+]3[O-])nc2cc1OC	ZINC000586968603	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc2nc(CSc3cccc[n+]3[O-])[nH]c2cc1[N+](=O)[O-]	ZINC000586968612	EE	Annotated	Bother	
O=C1CCc2cc3nc(CSc4cccc[n+]4[O-])[nH]c3cc2N1	ZINC000586968746	EE	Annotated	Anodyne	
[O-][n+]1ccccc1SCc1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000586969088	EE	Annotated	Anodyne	
O=C(O)c1cccnc1SCc1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000586969115	EE	Annotated	Bother	
CSCC(C)(C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000586969127	EE	Annotated	Anodyne	
O=C(O)c1cccnc1SCc1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000586969309	EE	Annotated	Bother	
O=C(O)CSc1ncccc1-c1nc2c([N+](=O)[O-])cncc2[nH]1	ZINC000586969785	EE	Annotated	Bother	
CSCC(C)(C)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000586969836	EE	Annotated	Anodyne	
CN(C)C(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1	ZINC000586970032	EE	Annotated	Anodyne	
COC(C)(C)[C@H](Br)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586970218	EE	Annotated	Reactive	
COC(C)(C)[C@@H](Br)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	ZINC000586970220	EE	Annotated	Reactive	
COC(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1OC	ZINC000586970335	EE	Annotated	Anodyne	
CN(C)CCOc1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1	ZINC000586970418	EE	Annotated	Anodyne	
COC(C)(C)[C@H](Br)c1nc2c(O)nc(S)nc2[nH]1	ZINC000586971616	EE	Annotated	Reactive	
COC(C)(C)[C@@H](Br)c1nc2c(O)nc(S)nc2[nH]1	ZINC000586971618	EE	Annotated	Reactive	
COC(C)(C)[C@@H](Br)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000586971675	EE	Annotated	Reactive	
COC(C)(C)[C@H](Br)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000586971676	EE	Annotated	Reactive	
BrCc1nc2cc(I)cnc2[nH]1	ZINC000586972216	EE	Annotated	Reactive	
CN(C)S(=O)(=O)c1cccc2nc(/C=C\CBr)[nH]c12	ZINC000586973447	EE	Annotated	Reactive	
CN(C)S(=O)(=O)c1cccc2nc(/C=C/CBr)[nH]c12	ZINC000586973449	EE	Annotated	Reactive	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2ncc[nH]c-2n1	ZINC000586973868	EE	Annotated	Anodyne	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ncc[nH]c-2n1	ZINC000586973869	EE	Annotated	Anodyne	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cnnc(O)c2[nH]1	ZINC000586973903	EE	Annotated	Anodyne	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cnnc(O)c2[nH]1	ZINC000586973904	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(/C=C\CBr)[nH]c2c1	ZINC000586974188	EE	Annotated	Reactive	
CN(C)S(=O)(=O)c1ccc2nc(/C=C/CBr)[nH]c2c1	ZINC000586974190	EE	Annotated	Reactive	
Cc1cc(Cc2nc3c(O)nc(N)nc3[nH]2)ccc1Br	ZINC000586975747	EE	Annotated	Anodyne	
CCc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1Br	ZINC000586977417	EE	Annotated	Anodyne	
Cc1cc(Cc2nc3c(O)nc(O)nc3[nH]2)ccc1Br	ZINC000586977797	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccnc(Cl)c3Br)[nH]c2n1	ZINC000586978864	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3ccnc(Cl)c3Br)nc12	ZINC000586979012	EE	Annotated	Anodyne	
Cc1nn(Cc2nc3cc(N)c(N)cc3[nH]2)c(C)c1Br	ZINC000586979232	EE	Annotated	Anodyne	
Cc1ncc(-c2nc3c(O)nc(O)nc3[nH]2)c(C)c1Br	ZINC000586979467	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3ccnc(Cl)c3Br)nc-2[nH]1	ZINC000586979604	EE	Annotated	Anodyne	
CCOc1n[nH]c(-c2nc3cc(N)c(N)cc3[nH]2)c1Br	ZINC000586980258	EE	Annotated	Anodyne	
Cc1c(-c2nc3c[nH]c(=N)[nH]c-3n2)cc(Br)cc1[N+](=O)[O-]	ZINC000586980399	EE	Annotated	Bother	
Cc1cc(Br)ccc1OCc1nc2c[nH]c(=N)[nH]c-2n1	ZINC000586982051	EE	Annotated	Anodyne	
O=Cc1cc(Br)cc(-c2nc3c(O)nc(O)nc3[nH]2)c1	ZINC000586983230	EE	Annotated	Anodyne	
Nc1cc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2cn1	ZINC000586983785	EE	Annotated	Anodyne	
Nc1cc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2cn1	ZINC000586983786	EE	Annotated	Anodyne	
Nc1nccc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c12	ZINC000586984188	EE	Annotated	Anodyne	
Nc1nccc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c12	ZINC000586984190	EE	Annotated	Anodyne	
N[C@H](Cc1cccc(Br)c1)c1nc2cnnc(O)c2[nH]1	ZINC000586984332	EE	Annotated	Anodyne	
N[C@@H](Cc1cccc(Br)c1)c1nc2cnnc(O)c2[nH]1	ZINC000586984334	EE	Annotated	Anodyne	
N[C@H](Cc1cccc(Br)c1)c1nc2c(O)ncnc2[nH]1	ZINC000586984945	EE	Annotated	Anodyne	
N[C@@H](Cc1cccc(Br)c1)c1nc2c(O)ncnc2[nH]1	ZINC000586984947	EE	Annotated	Anodyne	
NCc1nc2ccc(O)c3c2c(c1CC(=O)O)-c1ccccc1C3=O	ZINC000586987690	EE	Annotated	Anodyne	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CN[C@@H](C(=O)O)C3	ZINC000586990034	EE	Annotated	Anodyne	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CN[C@H](C(=O)O)C3	ZINC000586990037	EE	Annotated	Anodyne	
O=C(O)Cc1c(C(=O)O)nc2ccc(O)c3c2c1-c1ccccc1C3=O	ZINC000586990197	EE	Annotated	Anodyne	
O=C(O)C(=O)Cc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	ZINC000586990506	EE	Annotated	Anodyne	
COC(=O)C(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	ZINC000586992757	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(CCNc3ccc(Br)cc3)nc12	ZINC000586995385	EE	Annotated	Anodyne	
Oc1nncc2nc(CCNc3ccc(Br)cc3)[nH]c12	ZINC000586995574	EE	Annotated	Anodyne	
N[C@H](Cc1nc2c(O)ncnc2[nH]1)c1ccc(Br)cc1	ZINC000586996609	EE	Annotated	Anodyne	
N[C@H](Cc1nc2cnnc(O)c2[nH]1)c1ccc(Br)cc1	ZINC000586996793	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(CCNc3ccc(Br)cc3)nc-2[nH]1	ZINC000586996794	EE	Annotated	Anodyne	
Nc1cc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c2cn1	ZINC000586997043	EE	Annotated	Anodyne	
Nc1nccc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c12	ZINC000586997157	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(CCNc3ccc(Br)cc3)nc12	ZINC000586997328	EE	Annotated	Anodyne	
CCn1cc(Br)c(Cc2nc3cc(N)c(N)cc3[nH]2)n1	ZINC000587001539	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3ccnc4[nH]cc(Br)c34)nc-2[nH]1	ZINC000587002372	EE	Annotated	Anodyne	
Oc1nncc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12	ZINC000587003372	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc12	ZINC000587003413	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2n1	ZINC000587003892	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc12	ZINC000587004110	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3nc(Br)ccc3Cl)nc-2[nH]1	ZINC000587005081	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3nc(Br)ccc3Cl)nc12	ZINC000587005416	EE	Annotated	Anodyne	
Nc1ccnc2[nH]c(-c3nc(Cl)cnc3Br)nc12	ZINC000587005650	EE	Annotated	Anodyne	
Nc1nccc2nc(-c3nc(Cl)cnc3Br)[nH]c12	ZINC000587005759	EE	Annotated	Anodyne	
Nc1cc2nc(-c3nc(Cl)cnc3Br)[nH]c2cn1	ZINC000587005783	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3nc(Br)ccc3Cl)[nH]c2n1	ZINC000587005837	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3cc4ccc(Br)cn4c3)nc-2[nH]1	ZINC000587006099	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3cnn4cccc(Br)c34)nc12	ZINC000587006120	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc12	ZINC000587006197	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3cnn4cccc(Br)c34)nc12	ZINC000587006267	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2n1	ZINC000587006307	EE	Annotated	Anodyne	
Nc1cc2nc(-c3cnn4cccc(Br)c34)[nH]c2cn1	ZINC000587006406	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3cc4ccc(Br)cn4c3)[nH]c2n1	ZINC000587006525	EE	Annotated	Anodyne	
Oc1nncc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12	ZINC000587006535	EE	Annotated	Anodyne	
Oc1nncc2nc(-c3cnn4cccc(Br)c34)[nH]c12	ZINC000587006644	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2[nH]c(-c3ccc(Br)o3)nc12	ZINC000587006724	EE	Annotated	Anodyne	
Nc1nccc2nc(-c3cnn4cccc(Br)c34)[nH]c12	ZINC000587006795	EE	Annotated	Anodyne	
Nc1nccc2[nH]c(-c3cccn4c(Br)cnc34)nc12	ZINC000587006903	EE	Annotated	Anodyne	
CC(C)(NC(=O)CCl)c1nc2ccc(Br)nc2[nH]1	ZINC000587006963	EE	Annotated	Reactive	
N=c1[nH]cc2nc(-c3ccc4[nH]nc(Br)c4c3)nc-2[nH]1	ZINC000587007175	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3ccnc(Br)c3Cl)nc12	ZINC000587007261	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3cc4ccc(Br)cn4c3)[nH]c2n1	ZINC000587007287	EE	Annotated	Anodyne	
Oc1nncc2[nH]c(-c3cccn4c(Br)cnc34)nc12	ZINC000587007296	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3cccn4c(Br)cnc34)nc12	ZINC000587007361	EE	Annotated	Anodyne	
Nc1ncnc2nc(-c3cccn4c(Br)cnc34)[nH]c12	ZINC000587007424	EE	Annotated	Anodyne	
CC(C)(NC(=O)CCl)c1nc2cncc(Br)c2[nH]1	ZINC000587007588	EE	Annotated	Reactive	
Oc1nc(O)c2nc(-c3ccnc(Br)c3Cl)[nH]c2n1	ZINC000587007840	EE	Annotated	Anodyne	
Nc1ccnc2[nH]c(-c3cnn4cc(Br)cnc34)nc12	ZINC000587007868	EE	Annotated	Anodyne	
CC(C)(NC(=O)CCl)c1nc2ccnc(Br)c2[nH]1	ZINC000587007887	EE	Annotated	Reactive	
Nc1cc2[nH]c(-c3cccn4c(Br)cnc34)nc2cn1	ZINC000587007924	EE	Annotated	Anodyne	
C[C@H](Br)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	ZINC000587008027	EE	Annotated	Reactive	
C[C@H](Br)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	ZINC000587008034	EE	Annotated	Reactive	
COc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cn1	ZINC000587008156	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3ccnc(Br)c3Cl)nc-2[nH]1	ZINC000587008519	EE	Annotated	Anodyne	
Oc1nccc2nc(-c3cnn4cc(Br)cnc34)[nH]c12	ZINC000587008528	EE	Annotated	Anodyne	
COc1cncc2nc(-c3cnn4cc(Br)cnc34)[nH]c12	ZINC000587008577	EE	Annotated	Anodyne	
CC(C)(NC(=O)CCl)c1nc2cc(Br)cnc2[nH]1	ZINC000587008579	EE	Annotated	Reactive	
Nc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1N	ZINC000587008673	EE	Annotated	Anodyne	
CC(C)(NC(=O)CCl)c1nc2c(Br)ccnc2[nH]1	ZINC000587008711	EE	Annotated	Reactive	
CC(C)(NC(=O)CCl)c1nc2cc(Br)ncc2[nH]1	ZINC000587009150	EE	Annotated	Reactive	
COc1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2n1	ZINC000587009222	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c([C@H](N)CCl)nc2c1	ZINC000587009352	EE	Annotated	Reactive	
CC(C)(NC(=O)CCl)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	ZINC000587009559	EE	Annotated	Reactive	
N[C@H](CCl)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587009919	EE	Annotated	Reactive	
CC(C)(NC(=O)CCl)c1nc2c(F)cnc(Br)c2[nH]1	ZINC000587009948	EE	Annotated	Reactive	
CCOC(=O)Cc1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1	ZINC000587009968	EE	Annotated	Reactive	
Cc1nc(Br)sc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587011182	EE	Annotated	Mild	
N=c1[nH]cc2nc(-c3nc(Br)sc3C3CC3)nc-2[nH]1	ZINC000587011708	EE	Annotated	Anodyne	
Cc1nc(-c2ccccc2)sc1Cc1nc2c(O)nc(N)nc2[nH]1	ZINC000587012951	EE	Annotated	Anodyne	
CCCc1sc(N)nc1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587012988	EE	Annotated	Anodyne	
CCCc1sc(N)nc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587013596	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NCc1nc(-c2nc3c(O)ncnc3[nH]2)cs1	ZINC000587013743	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NCc1nc(-c2nc3ncc[nH]c-3n2)cs1	ZINC000587013900	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NCc1nc(-c2nc3cnnc(O)c3[nH]2)cs1	ZINC000587014193	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NCc1nc(-c2nc3c(N)ncnc3[nH]2)cs1	ZINC000587014596	EE	Annotated	Anodyne	
NNC(=O)c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1	ZINC000587016973	EE	Annotated	Reactive	
Oc1nc(NCc2ccccc2)c2nc(-c3csc(O)n3)nc-2[nH]1	ZINC000587016987	EE	Annotated	Anodyne	
N#Cc1nc2nc(Cc3csc(-c4ccco4)n3)[nH]c2nc1C#N	ZINC000587017003	EE	Annotated	Mild	
NNC(=O)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1	ZINC000587017123	EE	Annotated	Reactive	
NNC(=O)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1	ZINC000587017127	EE	Annotated	Reactive	
Nc1nc(O)c2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2n1	ZINC000587017331	EE	Annotated	Anodyne	
Oc1nc(-c2nc3cc(I)cnc3[nH]2)cs1	ZINC000587017575	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)nc-2[nH]1	ZINC000587018131	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4csc(O)n4)[nH]c3c2)NNC(=O)C1	ZINC000587018497	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3c[nH]c(=N)[nH]c-3n2)cs1	ZINC000587020234	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(N)ncnc3[nH]2)cs1	ZINC000587020240	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(O)ncnc3[nH]2)cs1	ZINC000587020324	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3cnnc(O)c3[nH]2)cs1	ZINC000587020431	EE	Annotated	Anodyne	
N#Cc1nc2nc(-c3cccc(-c4csc(N)n4)c3)[nH]c2nc1C#N	ZINC000587020489	EE	Annotated	Mild	
Cn1cc(-c2ncc(-c3nc4c(S)nc(S)nc4[nH]3)s2)cn1	ZINC000587020760	EE	Annotated	Anodyne	
Cn1cc(-c2ncc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)s2)cn1	ZINC000587021578	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2n1	ZINC000587021660	EE	Annotated	Anodyne	
Cn1cc(-c2ncc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)s2)cn1	ZINC000587021758	EE	Annotated	Bother	
CC1=C(c2ccc3nc(-c4cnc(C#N)s4)[nH]c3c2)NNC(=O)C1	ZINC000587021818	EE	Annotated	Mild	
COC(=O)c1ccc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c2n1	ZINC000587021845	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c2cn1	ZINC000587022113	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(-c3cnc(-c4cnn(C)c4)s3)nc12	ZINC000587022305	EE	Annotated	Anodyne	
Cn1cc(-c2ncc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)s2)cn1	ZINC000587022439	EE	Annotated	Bother	
C[C@H](O)c1ncc(-c2nc3nc(Br)c[nH]c-3n2)s1	ZINC000587022838	EE	Annotated	Anodyne	
C[C@@H](O)c1ncc(-c2nc3nc(Br)c[nH]c-3n2)s1	ZINC000587022839	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c[nH]c(=N)[nH]c-3n2)s1	ZINC000587023103	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3ncnc(N)c3[nH]2)s1	ZINC000587023300	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cccc(O)c3[nH]2)s1	ZINC000587023745	EE	Annotated	Anodyne	
Cc1nccc2[nH]c(Cc3nnc(NC(=O)OC(C)(C)C)s3)nc12	ZINC000587023768	EE	Annotated	Anodyne	
Cc1cncc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c12	ZINC000587023837	EE	Annotated	Anodyne	
Cc1ccnc2[nH]c(Cc3nnc(NC(=O)OC(C)(C)C)s3)nc12	ZINC000587024035	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cnccc3[nH]2)s1	ZINC000587024059	EE	Annotated	Anodyne	
Cc1cnc2[nH]c(Cc3nnc(NC(=O)OC(C)(C)C)s3)nc2c1	ZINC000587024247	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(O)cc3[nH]2)s1	ZINC000587024286	EE	Annotated	Anodyne	
Cc1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2n1	ZINC000587024340	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cccnc3[nH]2)s1	ZINC000587024427	EE	Annotated	Anodyne	
Sc1nc(S)c2nc(CSc3nnc(S)s3)[nH]c2n1	ZINC000587024976	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(CSc3nnc(S)s3)[nH]c2cn1	ZINC000587024997	EE	Annotated	Anodyne	
O=[N+]([O-])c1cncc2nc(CSc3nnc(S)s3)[nH]c12	ZINC000587025240	EE	Annotated	Bother	
O=[N+]([O-])c1cnc2[nH]c(CSc3nnc(S)s3)nc2c1	ZINC000587025243	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(CSc3nnc(S)s3)nc12	ZINC000587025333	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(CSc3nnc(S)s3)[nH]c2n1	ZINC000587026113	EE	Annotated	Anodyne	
O=C(NCc1nc2c(Br)ccnc2[nH]1)c1cscn1	ZINC000587027302	EE	Annotated	Anodyne	
O=C(NCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1cscn1	ZINC000587027369	EE	Annotated	Anodyne	
O=C(NCc1nc2ccnc(Br)c2[nH]1)c1cscn1	ZINC000587027460	EE	Annotated	Anodyne	
Cc1oc(-c2ccsc2)nc1Cc1nc2c(O)nc(N)nc2[nH]1	ZINC000587027546	EE	Annotated	Anodyne	
Cc1oc(-c2ccsc2)nc1Cc1nc2c(O)nc(O)nc2[nH]1	ZINC000587027573	EE	Annotated	Anodyne	
O=C(NCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1cscn1	ZINC000587027745	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc([C@@H](N)c4ccsc4)[nH]c3c2)NNC(=O)C1	ZINC000587028071	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc([C@H](N)c4ccsc4)[nH]c3c2)NNC(=O)C1	ZINC000587028072	EE	Annotated	Anodyne	
CCOC(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1	ZINC000587028233	EE	Annotated	Anodyne	
O=C(NCc1nc2cc3c(cc2[nH]1)OCCCO3)c1cscn1	ZINC000587028437	EE	Annotated	Anodyne	
O=C(NCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1cscn1	ZINC000587028565	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1	ZINC000587028572	EE	Annotated	Anodyne	
O=C(NCc1nc2cncc(Br)c2[nH]1)c1cscn1	ZINC000587028630	EE	Annotated	Anodyne	
O=C(NCc1nc2ccc(Br)nc2[nH]1)c1cscn1	ZINC000587028635	EE	Annotated	Anodyne	
O=C(NCc1nc2cc(Br)ncc2[nH]1)c1cscn1	ZINC000587028783	EE	Annotated	Anodyne	
Cc1c(-c2nc3ncnc(N)c3[nH]2)sc2c1C(=O)N1CCC=C1N2	ZINC000587028972	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccccc3OCc3cscn3)[nH]c2n1	ZINC000587029132	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(O)ncnc3[nH]2)sc2c1C(=O)N1CCC=C1N2	ZINC000587029299	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccccc3OCc3cscn3)[nH]c2n1	ZINC000587029320	EE	Annotated	Anodyne	
CN(C)CCOc1ccc2nc([C@H](N)Cc3cscn3)[nH]c2c1	ZINC000587029349	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(O)nncc3[nH]2)sc2c1C(=O)N1CCC=C1N2	ZINC000587029476	EE	Annotated	Anodyne	
CN1CCN(c2ccc3nc([C@H](N)Cc4cscn4)[nH]c3c2)CC1	ZINC000587029547	EE	Annotated	Anodyne	
N[C@H](Cc1cscn1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587029744	EE	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@H](N)Cc3cscn3)nc2cc1OC	ZINC000587029760	EE	Annotated	Anodyne	
N[C@H](Cc1cscn1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000587030035	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3csc4c3CCOC4)[nH]c12	ZINC000587031851	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1	ZINC000587032526	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2n1	ZINC000587032587	EE	Annotated	Anodyne	
O=C(NCc1nc2nc(Cl)c[nH]c-2n1)c1cc2c(s1)CCC2	ZINC000587033815	EE	Annotated	Anodyne	
COc1nccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12	ZINC000587033820	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12	ZINC000587033949	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12	ZINC000587033954	EE	Annotated	Anodyne	
c1cc2c(s1)[C@H](Cc1nc3ccc(-n4cnnn4)cc3[nH]1)OCC2	ZINC000587034054	EE	Annotated	Anodyne	
c1cc2c(s1)[C@@H](Cc1nc3ccc(-n4cnnn4)cc3[nH]1)OCC2	ZINC000587034055	EE	Annotated	Anodyne	
COc1cncc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12	ZINC000587034239	EE	Annotated	Anodyne	
O=C(NCc1nc2cc([N+](=O)[O-])cnc2[nH]1)c1cc2c(s1)CCC2	ZINC000587034249	EE	Annotated	Bother	
NC(=O)c1cccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12	ZINC000587034281	EE	Annotated	Anodyne	
Nc1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2cc1N	ZINC000587034722	EE	Annotated	Anodyne	
NNC(=O)c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1	ZINC000587034877	EE	Annotated	Reactive	
NNC(=O)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1	ZINC000587034884	EE	Annotated	Reactive	
O=C(NCc1nc2c(Cl)ncnc2[nH]1)c1cc2c(s1)CCC2	ZINC000587035092	EE	Annotated	Anodyne	
COc1ccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2n1	ZINC000587035180	EE	Annotated	Anodyne	
O=C(NCc1nc2cncc([N+](=O)[O-])c2[nH]1)c1cc2c(s1)CCC2	ZINC000587035229	EE	Annotated	Bother	
NC(=O)c1ccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2c1	ZINC000587035340	EE	Annotated	Anodyne	
O=C(NCc1nc2cnc(Cl)[nH]c-2n1)c1cc2c(s1)CCC2	ZINC000587035384	EE	Annotated	Anodyne	
COc1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2cn1	ZINC000587035395	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1	ZINC000587035554	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1	ZINC000587035768	EE	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cncnc4[nH]3)cc12	ZINC000587036977	EE	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cncnc4[nH]3)cc12	ZINC000587036979	EE	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cnncc4[nH]3)cc12	ZINC000587037503	EE	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cnncc4[nH]3)cc12	ZINC000587037505	EE	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ncc[nH]c-4n3)cc12	ZINC000587037657	EE	Annotated	Anodyne	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ncc[nH]c-4n3)cc12	ZINC000587037660	EE	Annotated	Anodyne	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(C(=O)O)c3[nH]2)C1=O	ZINC000587037920	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(C(=O)O)c3[nH]2)C1=O	ZINC000587037921	EE	Annotated	Mild	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2nccc(N)c2[nH]1	ZINC000587037943	EE	Annotated	Anodyne	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OC)c(OC)cc3[nH]2)C1=O	ZINC000587038058	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC)c(OC)cc3[nH]2)C1=O	ZINC000587038062	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(=O)OC)cc3[nH]2)C1=O	ZINC000587038105	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=O)OC)cc3[nH]2)C1=O	ZINC000587038106	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)C1=O	ZINC000587038108	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)C1=O	ZINC000587038109	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc4c(cc3[nH]2)OCO4)C1=O	ZINC000587038153	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc4c(cc3[nH]2)OCO4)C1=O	ZINC000587038156	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)C1=O	ZINC000587038201	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)C1=O	ZINC000587038203	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)C1=O	ZINC000587038421	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)C1=O	ZINC000587038423	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(=O)O)cc3[nH]2)C1=O	ZINC000587038454	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=O)O)cc3[nH]2)C1=O	ZINC000587038455	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)C1=O	ZINC000587038473	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)C1=O	ZINC000587038474	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)C1=O	ZINC000587038486	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)C1=O	ZINC000587038487	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)C1=O	ZINC000587038488	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)C1=O	ZINC000587038489	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OC)cc(OC)c3[nH]2)C1=O	ZINC000587038504	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC)cc(OC)c3[nH]2)C1=O	ZINC000587038505	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc4c(cc3[nH]2)OCCO4)C1=O	ZINC000587038636	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc4c(cc3[nH]2)OCCO4)C1=O	ZINC000587038644	EE	Annotated	Mild	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(N)nccc2[nH]1	ZINC000587038831	EE	Annotated	Anodyne	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)C1=O	ZINC000587039135	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)C1=O	ZINC000587039136	EE	Annotated	Mild	
Brc1c[nH]c2nc(Cc3csc4nccn34)nc-2n1	ZINC000587039201	EE	Annotated	Anodyne	
O=S(=O)(O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1	ZINC000587039282	EE	Annotated	Anodyne	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(C(=O)OC)c3[nH]2)C1=O	ZINC000587039454	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(C(=O)OC)c3[nH]2)C1=O	ZINC000587039457	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)C1=O	ZINC000587039570	EE	Annotated	Mild	
C=CCN1C(=O)S[C@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)C1=O	ZINC000587039590	EE	Annotated	Mild	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2cnc(N)cc2[nH]1	ZINC000587040006	EE	Annotated	Anodyne	
C=CCN1C(=O)S[C@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1=O	ZINC000587040030	EE	Annotated	Mild	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1=O	ZINC000587040031	EE	Annotated	Mild	
Oc1nc(S)nc2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc12	ZINC000587040353	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc12	ZINC000587040355	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc12	ZINC000587040356	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc12	ZINC000587040357	EE	Annotated	Anodyne	
N#Cc1nc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2nc1C#N	ZINC000587040598	EE	Annotated	Mild	
N#Cc1nc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2nc1C#N	ZINC000587040600	EE	Annotated	Mild	
N#Cc1nc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2nc1C#N	ZINC000587040602	EE	Annotated	Mild	
N#Cc1nc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2nc1C#N	ZINC000587040603	EE	Annotated	Mild	
O=C1COc2cc3[nH]c(Cc4csc5nccn45)nc3cc2N1	ZINC000587040801	EE	Annotated	Anodyne	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(O)ncnc2[nH]1	ZINC000587041140	EE	Annotated	Anodyne	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c(O)ncnc2[nH]1	ZINC000587041142	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2n1	ZINC000587041847	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2n1	ZINC000587041848	EE	Annotated	Anodyne	
N#Cc1cc2nc([C@@H]3CSCC(=O)N3)[nH]c2cc1C(F)(F)F	ZINC000587042227	EE	Annotated	Mild	
N#Cc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cc1C(F)(F)F	ZINC000587042231	EE	Annotated	Mild	
O=C1CSC[C@H](c2nc3ccc(F)c(Br)c3[nH]2)N1	ZINC000587042299	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3ccc(F)c(Br)c3[nH]2)N1	ZINC000587042300	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(C[C@H]3Sc4ccc(Cl)cc4NC3=O)nc12	ZINC000587042454	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nc12	ZINC000587042455	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cn1	ZINC000587042508	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cn1	ZINC000587042509	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@@H]3CSCN3C(=O)C(C)(C)C)nc12	ZINC000587042566	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@H]3CSCN3C(=O)C(C)(C)C)nc12	ZINC000587042567	EE	Annotated	Anodyne	
N#Cc1cc(Br)c2[nH]c([C@H]3CSCC(=O)N3)nc2c1	ZINC000587042746	EE	Annotated	Mild	
N#Cc1cc(Br)c2[nH]c([C@@H]3CSCC(=O)N3)nc2c1	ZINC000587042750	EE	Annotated	Mild	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000587043024	EE	Annotated	Bother	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000587043026	EE	Annotated	Bother	
N=c1[nH]c2nc([C@H]3CS[C@H](Cc4ccccc4)N3)nc-2c(Cl)[nH]1	ZINC000587043115	EE	Annotated	Anodyne	
N=c1[nH]c2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc-2c(Cl)[nH]1	ZINC000587043118	EE	Annotated	Anodyne	
O=C1CSc2ccc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)cc2N1	ZINC000587043222	EE	Annotated	Anodyne	
O=C1CSc2ccc(-c3nc4c(O)nc(S)nc4[nH]3)cc2N1	ZINC000587043236	EE	Annotated	Anodyne	
N=c1[nH]c2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)nc-2c(Cl)[nH]1	ZINC000587043244	EE	Annotated	Anodyne	
N=c1[nH]c2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)nc-2c(Cl)[nH]1	ZINC000587043246	EE	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)N1	ZINC000587043257	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3c(Br)cnc(Cl)c3[nH]2)N1	ZINC000587043261	EE	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3ccc(Br)c(F)c3[nH]2)N1	ZINC000587043366	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3ccc(Br)c(F)c3[nH]2)N1	ZINC000587043368	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nc-2[nH]1	ZINC000587043798	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)nc-2[nH]1	ZINC000587043803	EE	Annotated	Anodyne	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cnnc(O)c2[nH]1	ZINC000587044076	EE	Annotated	Anodyne	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cnnc(O)c2[nH]1	ZINC000587044077	EE	Annotated	Anodyne	
N=c1[nH]c2nc(-c3ccc4c(c3)NC(=O)CS4)nc-2c(Cl)[nH]1	ZINC000587044155	EE	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3cc(F)cc(Br)c3[nH]2)N1	ZINC000587044191	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3cc(F)cc(Br)c3[nH]2)N1	ZINC000587044192	EE	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)N1	ZINC000587044197	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3c(Cl)c(Br)cnc3[nH]2)N1	ZINC000587044198	EE	Annotated	Anodyne	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587044228	EE	Annotated	Bother	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587044229	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(-c3ccc4c(c3)NC(=O)CS4)nc12	ZINC000587044339	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2cn1	ZINC000587044358	EE	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3cc(Br)cc(F)c3[nH]2)N1	ZINC000587044417	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3cc(Br)cc(F)c3[nH]2)N1	ZINC000587044418	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2n1	ZINC000587044433	EE	Annotated	Anodyne	
O=C1CSC[C@H](c2nc3cc(Br)c(F)cc3[nH]2)N1	ZINC000587044561	EE	Annotated	Anodyne	
O=C1CSC[C@@H](c2nc3cc(Br)c(F)cc3[nH]2)N1	ZINC000587044562	EE	Annotated	Anodyne	
Nc1ccc(-c2ccc3nc([C@@H]4CSCC(=O)N4)[nH]c3c2)cc1N	ZINC000587044606	EE	Annotated	Anodyne	
Nc1ccc(-c2ccc3nc([C@H]4CSCC(=O)N4)[nH]c3c2)cc1N	ZINC000587044607	EE	Annotated	Anodyne	
COc1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc(Cl)c1O	ZINC000587045712	EE	Annotated	Anodyne	
COc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(Cl)c1O	ZINC000587045717	EE	Annotated	Mild	
Nc1nc(O)c2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2n1	ZINC000587048365	EE	Annotated	Bother	
Nc1nc(O)c2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2n1	ZINC000587048369	EE	Annotated	Bother	
O=[N+]([O-])c1cc(/C=C/c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl	ZINC000587048378	EE	Annotated	Bother	
O=[N+]([O-])c1cc(/C=C\c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl	ZINC000587048379	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c([C@H](N)Cc3ccc(O)c(Cl)c3)nc12	ZINC000587051415	EE	Annotated	Anodyne	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587051939	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2n1	ZINC000587051947	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cn1	ZINC000587051967	EE	Annotated	Anodyne	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000587052333	EE	Annotated	Bother	
NNC(=O)c1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1	ZINC000587058131	EE	Annotated	Reactive	
N[C@@H](Cc1ccccc1Cl)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587059415	EE	Annotated	Anodyne	
N[C@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccccc1Cl	ZINC000587059726	EE	Annotated	Anodyne	
N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccccc1Cl	ZINC000587059727	EE	Annotated	Anodyne	
O[C@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccccc1Cl	ZINC000587059983	EE	Annotated	Anodyne	
O[C@@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccccc1Cl	ZINC000587059984	EE	Annotated	Anodyne	
Nc1ncc(-c2nc3c(N)ncnc3[nH]2)c(-c2ccccc2Cl)n1	ZINC000587060902	EE	Annotated	Anodyne	
Nc1ncc(-c2nc3c(O)ncnc3[nH]2)c(-c2ccccc2Cl)n1	ZINC000587061584	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2n1	ZINC000587061615	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(CNc3ccccc3Cl)[nH]c12	ZINC000587061797	EE	Annotated	Anodyne	
CCOc1n[nH]c(-c2nc3c(S)nc(S)nc3[nH]2)c1Cl	ZINC000587065565	EE	Annotated	Anodyne	
CCOc1n[nH]c(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1Cl	ZINC000587065604	EE	Annotated	Anodyne	
COc1cnc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1Cl	ZINC000587065815	EE	Annotated	Anodyne	
COc1cc(Cl)cc(C=O)c1OCc1nc2cnnc(O)c2[nH]1	ZINC000587066431	EE	Annotated	Anodyne	
Cc1cc(Cl)ccc1OCCCc1nc2c(O)nc(N)nc2[nH]1	ZINC000587066713	EE	Annotated	Anodyne	
COc1cc(Cl)cc(C=O)c1OCc1nc2ccnc(N)c2[nH]1	ZINC000587066726	EE	Annotated	Anodyne	
COc1cc(Cl)cc(C=O)c1OCc1nc2c(O)ncnc2[nH]1	ZINC000587067249	EE	Annotated	Anodyne	
COc1cc(Cl)cc(C=O)c1OCc1nc2cc(N)ncc2[nH]1	ZINC000587067250	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2n1	ZINC000587068165	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2n1	ZINC000587068189	EE	Annotated	Anodyne	
N#Cc1nc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2nc1C#N	ZINC000587069278	EE	Annotated	Mild	
N#Cc1nc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2nc1C#N	ZINC000587069281	EE	Annotated	Mild	
NS(=O)(=O)c1cccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12	ZINC000587069746	EE	Annotated	Anodyne	
NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1	ZINC000587069963	EE	Annotated	Anodyne	
NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1	ZINC000587069968	EE	Annotated	Anodyne	
NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587071249	EE	Annotated	Reactive	
NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587071250	EE	Annotated	Reactive	
N=c1[nH]c2nc([C@@H](CN)Cc3ccc(Cl)cc3)nc-2c(Cl)[nH]1	ZINC000587071282	EE	Annotated	Anodyne	
N=c1[nH]c2nc([C@H](CN)Cc3ccc(Cl)cc3)nc-2c(Cl)[nH]1	ZINC000587071283	EE	Annotated	Anodyne	
Cc1c(-c2nc3cnnc(O)c3[nH]2)nnn1Cc1ccc(Cl)cc1	ZINC000587073659	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(O)ncnc3[nH]2)nnn1Cc1ccc(Cl)cc1	ZINC000587073957	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(N)ncnc3[nH]2)nnn1Cc1ccc(Cl)cc1	ZINC000587074358	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc12	ZINC000587074942	EE	Annotated	Anodyne	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2c(O)nc(N)nc2[nH]1	ZINC000587075663	EE	Annotated	Anodyne	
Oc1nc(O)c2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2n1	ZINC000587075697	EE	Annotated	Anodyne	
Oc1nc(O)c2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2n1	ZINC000587075698	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)nc-2[nH]1	ZINC000587076069	EE	Annotated	Anodyne	
N=c1[nH]c2nc(-c3cn(-c4ccc(Cl)cc4)nn3)nc-2c(Cl)[nH]1	ZINC000587076331	EE	Annotated	Anodyne	
Cc1c(-c2nc3c(O)nc(N)nc3[nH]2)cnn1-c1ccc(Cl)cc1	ZINC000587076622	EE	Annotated	Anodyne	
N#Cc1nc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2nc1C#N	ZINC000587076669	EE	Annotated	Mild	
N#Cc1nc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2nc1C#N	ZINC000587076706	EE	Annotated	Mild	
Nc1ncnc2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc12	ZINC000587077561	EE	Annotated	Anodyne	
Nc1nc(O)c2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2n1	ZINC000587077651	EE	Annotated	Anodyne	
Nc1nc(O)c2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2n1	ZINC000587077652	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc12	ZINC000587078787	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc12	ZINC000587078791	EE	Annotated	Anodyne	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(O)ncnc2[nH]1	ZINC000587078964	EE	Annotated	Anodyne	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(O)ncnc2[nH]1	ZINC000587078966	EE	Annotated	Anodyne	
N=c1[nH]cc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc-2[nH]1	ZINC000587079306	EE	Annotated	Anodyne	
N=c1[nH]cc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc-2[nH]1	ZINC000587079312	EE	Annotated	Anodyne	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(O)nc(O)nc2[nH]1	ZINC000587080177	EE	Annotated	Anodyne	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(O)nc(O)nc2[nH]1	ZINC000587080178	EE	Annotated	Anodyne	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cnnc(O)c2[nH]1	ZINC000587080263	EE	Annotated	Anodyne	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cnnc(O)c2[nH]1	ZINC000587080266	EE	Annotated	Anodyne	
O=C(CCCc1nc2c(O)nc(O)nc2[nH]1)c1ccc(Cl)cn1	ZINC000587081290	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc12	ZINC000587081528	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)nc-2[nH]1	ZINC000587081620	EE	Annotated	Anodyne	
C[C@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1cc(Cl)cn1	ZINC000587082316	EE	Annotated	Anodyne	
C[C@@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1cc(Cl)cn1	ZINC000587082317	EE	Annotated	Anodyne	
COc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(Cl)n1	ZINC000587083555	EE	Annotated	Anodyne	
Nc1nccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12	ZINC000587084454	EE	Annotated	Anodyne	
NNC(=O)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1	ZINC000587084818	EE	Annotated	Reactive	
Nc1ccnc2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc12	ZINC000587085270	EE	Annotated	Anodyne	
Nc1cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2cn1	ZINC000587085299	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4cnc(Cl)nc4)[nH]c3c2)NNC(=O)C1	ZINC000587085309	EE	Annotated	Anodyne	
Oc1nccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12	ZINC000587085501	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12	ZINC000587086130	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1	ZINC000587086267	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000587086287	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2c(Br)ccnc2[nH]1	ZINC000587086326	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2ccc(Br)nc2[nH]1	ZINC000587086345	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587086376	EE	Annotated	Bother	
CCOC(=O)Cc1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1	ZINC000587086386	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2cc(Br)cnc2[nH]1	ZINC000587086400	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2n1	ZINC000587086758	EE	Annotated	Anodyne	
CC(C)(F)[C@H](Br)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587086970	EE	Annotated	Reactive	
CC(C)(F)[C@@H](Br)c1nc2ccc(C(=O)NN)cc2[nH]1	ZINC000587086971	EE	Annotated	Reactive	
CN(C)CCOc1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1	ZINC000587087451	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2cncc(Br)c2[nH]1	ZINC000587087508	EE	Annotated	Anodyne	
FC(F)=C(C[C@H]1CCCN1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587088132	EE	Annotated	Anodyne	
FC(F)=C(C[C@@H]1CCCN1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587088136	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2cc(Br)ncc2[nH]1	ZINC000587088206	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(-c3nc(Cl)cnc3N)nc2cc1OC	ZINC000587088211	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1OC	ZINC000587088483	EE	Annotated	Anodyne	
Nc1ncc(Cl)nc1-c1nc2ccnc(Br)c2[nH]1	ZINC000587088541	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1	ZINC000587089228	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12	ZINC000587089349	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12	ZINC000587089350	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(C(F)(F)C(F)F)[nH]c12	ZINC000587089614	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(-c2nc3cc(F)cnc3[nH]2)nn1CC(F)(F)F	ZINC000587091319	EE	Annotated	Bother	
Oc1nc(S)nc2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc12	ZINC000587091386	EE	Annotated	Anodyne	
CCOc1ccccc1[C@](N)(c1nc2ncc[nH]c-2n1)C(F)(F)F	ZINC000587091464	EE	Annotated	Anodyne	
CCOc1ccccc1[C@@](N)(c1nc2ncc[nH]c-2n1)C(F)(F)F	ZINC000587091465	EE	Annotated	Anodyne	
NNC(=O)c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1	ZINC000587091772	EE	Annotated	Reactive	
Oc1nc(S)nc2[nH]c(-c3ncoc3CCC(F)(F)F)nc12	ZINC000587091779	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587091822	EE	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587091832	EE	Annotated	Anodyne	
N#Cc1nc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2nc1C#N	ZINC000587092066	EE	Annotated	Mild	
COc1cncc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c12	ZINC000587092463	EE	Annotated	Bother	
Nc1cc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2cc1N	ZINC000587092478	EE	Annotated	Bother	
O=[N+]([O-])c1cc(-c2nc3cnc(Cl)[nH]c-3n2)nn1CC(F)(F)F	ZINC000587092535	EE	Annotated	Bother	
O=[N+]([O-])c1cc(-c2nc3nc(Cl)c[nH]c-3n2)nn1CC(F)(F)F	ZINC000587092599	EE	Annotated	Bother	
N#Cc1nc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2nc1C#N	ZINC000587092609	EE	Annotated	Mild	
COc1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2n1	ZINC000587092646	EE	Annotated	Bother	
N=c1[nH]c2nc(-c3ccnc(OCC(F)(F)F)c3)nc-2c(Cl)[nH]1	ZINC000587092717	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12	ZINC000587092741	EE	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587092771	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587092772	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(-c2nc3ccc(CO)cc3[nH]2)nn1CC(F)(F)F	ZINC000587093067	EE	Annotated	Bother	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(S)nc(S)nc2[nH]1	ZINC000587093112	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2c(S)nc(S)nc2[nH]1	ZINC000587093116	EE	Annotated	Anodyne	
COc1nccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c12	ZINC000587093157	EE	Annotated	Bother	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587093158	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587093163	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(-c2nc3c(Cl)ncnc3[nH]2)nn1CC(F)(F)F	ZINC000587093167	EE	Annotated	Bother	
COc1cc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2cn1	ZINC000587093173	EE	Annotated	Bother	
Cc1csc([C@](O)(Cc2nc3cncnc3[nH]2)C(F)(F)F)n1	ZINC000587093474	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3cncnc3[nH]2)C(F)(F)F)n1	ZINC000587093477	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3ccnc(SCC(F)(F)F)c3)nc-2[nH]1	ZINC000587093721	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2n1	ZINC000587093754	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2n1	ZINC000587093988	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1	ZINC000587094006	EE	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3ncc[nH]c-3n2)C(F)(F)F)n1	ZINC000587094080	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3ncc[nH]c-3n2)C(F)(F)F)n1	ZINC000587094081	EE	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c12	ZINC000587094152	EE	Annotated	Anodyne	
COC(=O)c1cccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c12	ZINC000587094153	EE	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3c(N)ccnc3[nH]2)C(F)(F)F)n1	ZINC000587094172	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3c(N)ccnc3[nH]2)C(F)(F)F)n1	ZINC000587094173	EE	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587094184	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587094185	EE	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3cnncc3[nH]2)C(F)(F)F)n1	ZINC000587094372	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3cnncc3[nH]2)C(F)(F)F)n1	ZINC000587094373	EE	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3ccnc(N)c3[nH]2)C(F)(F)F)n1	ZINC000587094680	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3ccnc(N)c3[nH]2)C(F)(F)F)n1	ZINC000587094681	EE	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587095090	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587095092	EE	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587095093	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587095094	EE	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3ccnc(O)c3[nH]2)C(F)(F)F)n1	ZINC000587095188	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3ccnc(O)c3[nH]2)C(F)(F)F)n1	ZINC000587095193	EE	Annotated	Anodyne	
Cc1csc([C@](O)(Cc2nc3cc(N)ncc3[nH]2)C(F)(F)F)n1	ZINC000587095245	EE	Annotated	Anodyne	
Cc1csc([C@@](O)(Cc2nc3cc(N)ncc3[nH]2)C(F)(F)F)n1	ZINC000587095247	EE	Annotated	Anodyne	
C[C@H](NC(=O)CC(F)(F)F)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587095293	EE	Annotated	Anodyne	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587095298	EE	Annotated	Anodyne	
N#Cc1nc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c2nc1C#N	ZINC000587095864	EE	Annotated	Mild	
COc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)c(C(F)(F)F)c1	ZINC000587096904	EE	Annotated	Anodyne	
Cc1ccc2c3c(cc(CC[C@H](N)C(N)=O)nc13)-c1ccccc1C2=O	ZINC000587096943	EE	Annotated	Anodyne	
Cc1nc2c(C)ccc3c2c(c1C[C@H](N)C(N)=O)-c1ccccc1C3=O	ZINC000587098711	EE	Annotated	Anodyne	
Cc1ccc2c3c(cc(Cn4[nH]nnc4=N)nc13)-c1ccccc1C2=O	ZINC000587098917	EE	Annotated	Anodyne	
Cc1ccc2c3c(cc([C@@H](O)[C@H](O)CO)nc13)-c1ccccc1C2=O	ZINC000587100552	EE	Annotated	Anodyne	
O=C(O)CNC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	ZINC000587103870	EE	Annotated	Anodyne	
Cc1nc2cccc3c2c(c1C[C@H](N)C(N)=O)-c1ccccc1C3=O	ZINC000587104725	EE	Annotated	Anodyne	
NC(=O)[C@@H](N)CCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	ZINC000587105271	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3ncccc3C(F)(F)F)[nH]c12	ZINC000587108686	EE	Annotated	Anodyne	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(O)nc(O)nc2[nH]1	ZINC000587108917	EE	Annotated	Anodyne	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2c(O)nc(O)nc2[nH]1	ZINC000587109666	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc12	ZINC000587110211	EE	Annotated	Bother	
N=c1[nH]cc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc-2[nH]1	ZINC000587110281	EE	Annotated	Bother	
FC(F)(F)c1ccc(-c2nnn(Cc3nc4cnncc4[nH]3)n2)cc1	ZINC000587112804	EE	Annotated	Anodyne	
FC(F)(F)c1ccc(-c2nnn(Cc3nc4cncnc4[nH]3)n2)cc1	ZINC000587113424	EE	Annotated	Anodyne	
FC(F)(F)c1ccc(-c2nnn(Cc3nc4ncc[nH]c-4n3)n2)cc1	ZINC000587114185	EE	Annotated	Anodyne	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(O)nc(O)nc2[nH]1	ZINC000587114912	EE	Annotated	Anodyne	
Cn1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(C(F)(F)F)c1	ZINC000587115355	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12	ZINC000587115620	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2n1	ZINC000587115903	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2n1	ZINC000587116059	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3cc4cnccc4nc3C(F)(F)F)nc-2[nH]1	ZINC000587116131	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(-c3cc(C(F)(F)F)nn3C)nc12	ZINC000587116692	EE	Annotated	Anodyne	
Cn1nc(C(F)(F)F)cc1-c1nc2c(S)nc(S)nc2[nH]1	ZINC000587117167	EE	Annotated	Anodyne	
FC(F)(F)c1ccn(CCc2nc3c(S)nc(S)nc3[nH]2)n1	ZINC000587117384	EE	Annotated	Anodyne	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cnccc2[nH]1	ZINC000587117518	EE	Annotated	Bother	
FC(F)(F)c1ccn(Cc2cc(-c3nc4cnncc4[nH]3)no2)n1	ZINC000587117618	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CCn3ccc(C(F)(F)F)n3)nc12	ZINC000587118010	EE	Annotated	Anodyne	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccnc(O)c2[nH]1	ZINC000587118029	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2c(N)ccnc2[nH]1	ZINC000587118570	EE	Annotated	Bother	
COC(=O)c1ccc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c2n1	ZINC000587118594	EE	Annotated	Anodyne	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cccnc2[nH]1	ZINC000587118676	EE	Annotated	Bother	
O=[N+]([O-])c1cnc2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1	ZINC000587118789	EE	Annotated	Bother	
COC(=O)c1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cn1	ZINC000587118925	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c2cn1	ZINC000587118967	EE	Annotated	Anodyne	
Cn1nc(C(F)(F)F)cc1-c1nc2nc(Br)c[nH]c-2n1	ZINC000587118969	EE	Annotated	Anodyne	
O=[N+]([O-])c1cncc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12	ZINC000587119000	EE	Annotated	Bother	
COC(=O)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2n1	ZINC000587119277	EE	Annotated	Anodyne	
Nc1cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2cn1	ZINC000587119347	EE	Annotated	Anodyne	
Nc1nccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12	ZINC000587119452	EE	Annotated	Anodyne	
FC(F)(F)c1ccn(Cc2cc(-c3nc4ncc[nH]c-4n3)no2)n1	ZINC000587119851	EE	Annotated	Anodyne	
FC(F)(F)c1ccn(Cc2cc(-c3nc4ncncc4[nH]3)no2)n1	ZINC000587119884	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc12	ZINC000587120045	EE	Annotated	Anodyne	
Nc1ccnc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c12	ZINC000587120274	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc12	ZINC000587120295	EE	Annotated	Anodyne	
Oc1nncc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c12	ZINC000587120341	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2n1	ZINC000587120448	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc12	ZINC000587120630	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc12	ZINC000587120635	EE	Annotated	Anodyne	
Oc1nncc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12	ZINC000587120639	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2n1	ZINC000587120769	EE	Annotated	Anodyne	
N=c1[nH]cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc-2[nH]1	ZINC000587120956	EE	Annotated	Anodyne	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(N)ncnc4[nH]3)cc2N1	ZINC000587122190	EE	Annotated	Anodyne	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(N)ncnc4[nH]3)cc2N1	ZINC000587122193	EE	Annotated	Anodyne	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(N)ncnc4[nH]3)cc2N1	ZINC000587122194	EE	Annotated	Anodyne	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(N)ncnc4[nH]3)cc2N1	ZINC000587122197	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c([C@@H](N)[C@@H](C)F)nc2c1	ZINC000587123393	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c([C@@H](N)[C@H](C)F)nc2c1	ZINC000587123394	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c([C@H](N)[C@@H](C)F)nc2c1	ZINC000587123395	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c([C@H](N)[C@H](C)F)nc2c1	ZINC000587123396	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(-c3cccc(OCC(F)F)n3)nc2cn1	ZINC000587123450	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2n1	ZINC000587124389	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc12	ZINC000587124558	EE	Annotated	Anodyne	
C[C@@H](F)[C@H](N)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587124726	EE	Annotated	Anodyne	
C[C@H](F)[C@H](N)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587124752	EE	Annotated	Anodyne	
C[C@@H](F)[C@@H](N)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587124754	EE	Annotated	Anodyne	
C[C@H](F)[C@@H](N)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587124755	EE	Annotated	Anodyne	
N#Cc1nc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2nc1C#N	ZINC000587124847	EE	Annotated	Mild	
N=c1[nH]c2nc(-c3cccc(OCC(F)F)n3)nc-2c(Cl)[nH]1	ZINC000587125062	EE	Annotated	Anodyne	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(O)ncnc4[nH]3)cc2N1	ZINC000587125769	EE	Annotated	Anodyne	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(O)ncnc4[nH]3)cc2N1	ZINC000587125770	EE	Annotated	Anodyne	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(O)ncnc4[nH]3)cc2N1	ZINC000587125771	EE	Annotated	Anodyne	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(O)ncnc4[nH]3)cc2N1	ZINC000587125772	EE	Annotated	Anodyne	
NNC(=O)c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1	ZINC000587126012	EE	Annotated	Reactive	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cnnc(O)c4[nH]3)cc2N1	ZINC000587126130	EE	Annotated	Anodyne	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cnnc(O)c4[nH]3)cc2N1	ZINC000587126131	EE	Annotated	Anodyne	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cnnc(O)c4[nH]3)cc2N1	ZINC000587126132	EE	Annotated	Anodyne	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cnnc(O)c4[nH]3)cc2N1	ZINC000587126133	EE	Annotated	Anodyne	
O=S(=O)(c1ncccc1-c1nc2ncccc2[nH]1)C(F)(F)F	ZINC000587126428	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(COC(F)(F)F)[nH]c3c2)NNC(=O)C1	ZINC000587126476	EE	Annotated	Anodyne	
O=S(=O)(c1ncccc1-c1nc2ccncc2[nH]1)C(F)(F)F	ZINC000587126903	EE	Annotated	Anodyne	
Nc1ncnc2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c12	ZINC000587126918	EE	Annotated	Anodyne	
N=c1[nH]c2nc(C3(O)CCC(C(F)(F)F)CC3)nc-2c(Cl)[nH]1	ZINC000587127088	EE	Annotated	Anodyne	
O=S(=O)(c1ncccc1-c1nc2ncc(F)cc2[nH]1)C(F)(F)F	ZINC000587127421	EE	Annotated	Anodyne	
O=S(=O)(c1ncccc1-c1nc2c(O)nccc2[nH]1)C(F)(F)F	ZINC000587127590	EE	Annotated	Anodyne	
Nc1ncc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2n1	ZINC000587127617	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3cncc(Br)c3[nH]2)c1C(F)F	ZINC000587127876	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3cc(Br)ncc3[nH]2)c1C(F)F	ZINC000587127890	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3cc(Br)cnc3[nH]2)c1C(F)F	ZINC000587127938	EE	Annotated	Anodyne	
FC(F)c1c(-c2nc3cc4c(cc3[nH]2)OCO4)cnc2ncnn12	ZINC000587127955	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2c1OC	ZINC000587127959	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(-c3nnn(C)c3C(F)F)nc2cc1OC	ZINC000587127973	EE	Annotated	Anodyne	
CN(C)CCOc1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2c1	ZINC000587127992	EE	Annotated	Anodyne	
FC(F)c1c(-c2nc3cc4cn[nH]c4cc3[nH]2)cnc2ncnn12	ZINC000587128022	EE	Annotated	Anodyne	
O=C(O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1	ZINC000587128194	EE	Annotated	Anodyne	
N#Cc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1C#N	ZINC000587128203	EE	Annotated	Mild	
COC(=O)c1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12	ZINC000587128244	EE	Annotated	Anodyne	
N[C@H](N=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1	ZINC000587128278	EE	Annotated	Anodyne	
N[C@@H](N=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1	ZINC000587128281	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1C(F)F	ZINC000587128317	EE	Annotated	Bother	
OCCc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1	ZINC000587128350	EE	Annotated	Anodyne	
O=C(O)c1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1F	ZINC000587128351	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2c1	ZINC000587128384	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3ccc(Br)nc3[nH]2)c1C(F)F	ZINC000587128393	EE	Annotated	Anodyne	
Oc1nc2cc3nc(-c4cnc5ncnn5c4C(F)F)[nH]c3cc2[nH]1	ZINC000587128407	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1	ZINC000587128483	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3c(Br)ccnc3[nH]2)c1C(F)F	ZINC000587128727	EE	Annotated	Anodyne	
FC(F)c1c(-c2nc3cc4c(cc3[nH]2)OCCO4)cnc2ncnn12	ZINC000587128868	EE	Annotated	Anodyne	
FC(F)COc1cccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)n1	ZINC000587128891	EE	Annotated	Anodyne	
O=C(O)c1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12	ZINC000587128901	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c(-c3cccc(OCC(F)F)n3)nc12	ZINC000587128981	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1C(F)F	ZINC000587129201	EE	Annotated	Anodyne	
O=C(O)c1cc(F)cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12	ZINC000587129361	EE	Annotated	Anodyne	
COC(=O)c1ccnc2nc(-c3cccc(OCC(F)F)n3)[nH]c12	ZINC000587129363	EE	Annotated	Anodyne	
Cn1nnc(-c2nc3ccnc(Br)c3[nH]2)c1C(F)F	ZINC000587129507	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H](c2nc3ncc[nH]c-3n2)C(F)(F)C1	ZINC000587131698	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3ncc[nH]c-3n2)C(F)(F)C1	ZINC000587131701	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(N)ncc3[nH]2)C(F)(F)C1	ZINC000587131721	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(N)ncc3[nH]2)C(F)(F)C1	ZINC000587131727	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H](c2nc3c(O)ncnc3[nH]2)C(F)(F)C1	ZINC000587131749	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3c(O)ncnc3[nH]2)C(F)(F)C1	ZINC000587131750	EE	Annotated	Anodyne	
CC(C)OC(=O)C1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CC(F)(F)C1	ZINC000587131814	EE	Annotated	Bother	
CC(C)(C)OC(=O)N1C[C@H](c2nc3ccnc(N)c3[nH]2)C(F)(F)C1	ZINC000587131824	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccnc(N)c3[nH]2)C(F)(F)C1	ZINC000587131825	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cnncc3[nH]2)C(F)(F)C1	ZINC000587131829	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cnncc3[nH]2)C(F)(F)C1	ZINC000587131830	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cnnc(O)c3[nH]2)C(F)(F)C1	ZINC000587131880	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cnnc(O)c3[nH]2)C(F)(F)C1	ZINC000587131881	EE	Annotated	Anodyne	
CC(C)OC(=O)C1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CC(F)(F)C1	ZINC000587131973	EE	Annotated	Bother	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cncnc3[nH]2)C(F)(F)C1	ZINC000587132245	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cncnc3[nH]2)C(F)(F)C1	ZINC000587132246	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(C(=O)c3c(Cl)ccc(F)c3Cl)[nH]c2n1	ZINC000587132435	EE	Annotated	Anodyne	
COc1c(F)ccc(F)c1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587133222	EE	Annotated	Anodyne	
COc1c(F)ccc(F)c1-c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587133233	EE	Annotated	Anodyne	
O=C(c1nc2c(O)nc(O)nc2[nH]1)c1c(Cl)ccc(F)c1Cl	ZINC000587133245	EE	Annotated	Anodyne	
COc1c(F)ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1N	ZINC000587133340	EE	Annotated	Anodyne	
COc1c(F)ccc(-c2nc3nc(Br)c[nH]c-3n2)c1N	ZINC000587133603	EE	Annotated	Anodyne	
Nc1ncc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2n1	ZINC000587133669	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2n1	ZINC000587133750	EE	Annotated	Anodyne	
COc1c(F)cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1F	ZINC000587133851	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2n1	ZINC000587134558	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2n1	ZINC000587134565	EE	Annotated	Anodyne	
COc1c(F)cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1F	ZINC000587134686	EE	Annotated	Anodyne	
Nc1cc(F)c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1N	ZINC000587136078	EE	Annotated	Bother	
Cc1cc(N(C)Cc2nc3cnnc(O)c3[nH]2)c([N+](=O)[O-])cc1F	ZINC000587136092	EE	Annotated	Bother	
N=c1[nH]cc2nc(-c3cc(Br)c(F)cc3F)nc-2[nH]1	ZINC000587136144	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3cc(Br)c(F)cc3F)[nH]c2n1	ZINC000587136415	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(-c3cc(N)c(N)cc3F)nc2cc1OC	ZINC000587136426	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3cc(Br)c(F)cc3F)[nH]c2n1	ZINC000587136527	EE	Annotated	Anodyne	
Nc1cc(F)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1N	ZINC000587136601	EE	Annotated	Anodyne	
Cc1cc(N(C)Cc2nc3cc(N)ncc3[nH]2)c([N+](=O)[O-])cc1F	ZINC000587136636	EE	Annotated	Bother	
CC(C)(C)Oc1cc(-c2nc3c(O)nc(N)nc3[nH]2)c(N)cc1F	ZINC000587136761	EE	Annotated	Anodyne	
CC(C)(C)Oc1cc(-c2nc3c(O)nc(O)nc3[nH]2)c(N)cc1F	ZINC000587136868	EE	Annotated	Anodyne	
Cc1cc(N(C)Cc2nc3ccnc(N)c3[nH]2)c([N+](=O)[O-])cc1F	ZINC000587136936	EE	Annotated	Bother	
CN(C)CCOc1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1	ZINC000587136984	EE	Annotated	Anodyne	
Cc1cc(N(C)Cc2nc3c(O)ncnc3[nH]2)c([N+](=O)[O-])cc1F	ZINC000587137215	EE	Annotated	Bother	
COC(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1OC	ZINC000587137405	EE	Annotated	Anodyne	
Cc1cc(Br)c(-c2nc3c(O)nc(N)nc3[nH]2)cc1F	ZINC000587137822	EE	Annotated	Anodyne	
N#Cc1nc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2nc1C#N	ZINC000587138810	EE	Annotated	Mild	
NNC(=O)c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1	ZINC000587138854	EE	Annotated	Reactive	
N#Cc1nc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2nc1C#N	ZINC000587139615	EE	Annotated	Mild	
CN(C)S(=O)(=O)c1cccc2nc(-c3cc(CO)ccc3F)[nH]c12	ZINC000587140002	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3c(O)nc(O)nc3[nH]2)c1F	ZINC000587140250	EE	Annotated	Bother	
NS(=O)(=O)c1ccc(F)c(-c2nc3c(F)cnc(Cl)c3[nH]2)c1	ZINC000587142186	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(Cc3cc(N)ccc3F)[nH]c12	ZINC000587142240	EE	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc12	ZINC000587142258	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc(F)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1	ZINC000587142278	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc(F)c(-c2nc3ccnc(Cl)c3[nH]2)c1	ZINC000587142416	EE	Annotated	Anodyne	
N[C@@H](Cc1nc2cnncc2[nH]1)c1ccc(Br)cc1F	ZINC000587143660	EE	Annotated	Anodyne	
N[C@H](Cc1nc2cnncc2[nH]1)c1ccc(Br)cc1F	ZINC000587143661	EE	Annotated	Anodyne	
N[C@@H](Cc1nc2cncnc2[nH]1)c1ccc(Br)cc1F	ZINC000587144196	EE	Annotated	Anodyne	
N[C@H](Cc1nc2cncnc2[nH]1)c1ccc(Br)cc1F	ZINC000587144197	EE	Annotated	Anodyne	
N[C@@H](Cc1nc2ncc[nH]c-2n1)c1ccc(Br)cc1F	ZINC000587144617	EE	Annotated	Anodyne	
N[C@H](Cc1nc2ncc[nH]c-2n1)c1ccc(Br)cc1F	ZINC000587144620	EE	Annotated	Anodyne	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2nc(N)ncc2[nH]1	ZINC000587147639	EE	Annotated	Anodyne	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(O)ncnc2[nH]1	ZINC000587147689	EE	Annotated	Anodyne	
Nc1cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cn1	ZINC000587147824	EE	Annotated	Anodyne	
Nc1cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cn1	ZINC000587147826	EE	Annotated	Anodyne	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(O)nc(O)nc2[nH]1	ZINC000587147907	EE	Annotated	Anodyne	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(O)nncc2[nH]1	ZINC000587148268	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2cn1	ZINC000587148433	EE	Annotated	Bother	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2ncnc(N)c2[nH]1	ZINC000587148685	EE	Annotated	Anodyne	
NC(=O)c1cccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c12	ZINC000587148849	EE	Annotated	Bother	
O=[N+]([O-])c1cnc2[nH]c(COc3ccc([N+](=O)[O-])c(F)c3)nc2c1	ZINC000587148906	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(COc3ccc([N+](=O)[O-])c(F)c3)nc12	ZINC000587148994	EE	Annotated	Bother	
Nc1nccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	ZINC000587149075	EE	Annotated	Anodyne	
Nc1nccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	ZINC000587149077	EE	Annotated	Anodyne	
N[C@H](c1nc2c(S)nc(S)nc2[nH]1)c1ccc(F)cc1F	ZINC000587149354	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc(OCc2nc3cncc([N+](=O)[O-])c3[nH]2)cc1F	ZINC000587149398	EE	Annotated	Bother	
Nc1ccnc2[nH]c([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc12	ZINC000587149657	EE	Annotated	Anodyne	
Nc1ccnc2[nH]c([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc12	ZINC000587149658	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2n1	ZINC000587150004	EE	Annotated	Bother	
N[C@H](c1nc2nc(Br)c[nH]c-2n1)c1ccc(F)cc1F	ZINC000587150190	EE	Annotated	Anodyne	
O=C1C[C@H](c2nc3ccnc(O)c3[nH]2)CN1Cc1ccc(F)cc1F	ZINC000587150703	EE	Annotated	Anodyne	
O=C1C[C@@H](c2nc3ccnc(O)c3[nH]2)CN1Cc1ccc(F)cc1F	ZINC000587150704	EE	Annotated	Anodyne	
O=C1C[C@H](c2nc3cnncc3[nH]2)CN1Cc1ccc(F)cc1F	ZINC000587150891	EE	Annotated	Anodyne	
O=C1C[C@@H](c2nc3cnncc3[nH]2)CN1Cc1ccc(F)cc1F	ZINC000587150915	EE	Annotated	Anodyne	
O=C1C[C@H](c2nc3ncc[nH]c-3n2)CN1Cc1ccc(F)cc1F	ZINC000587151219	EE	Annotated	Anodyne	
O=C1C[C@@H](c2nc3ncc[nH]c-3n2)CN1Cc1ccc(F)cc1F	ZINC000587151220	EE	Annotated	Anodyne	
O=C1C[C@H](c2nc3cncnc3[nH]2)CN1Cc1ccc(F)cc1F	ZINC000587151413	EE	Annotated	Anodyne	
O=C1C[C@@H](c2nc3cncnc3[nH]2)CN1Cc1ccc(F)cc1F	ZINC000587151415	EE	Annotated	Anodyne	
CCCc1nc(-c2nc3ncnc(N)c3[nH]2)nn1-c1ccccc1F	ZINC000587154221	EE	Annotated	Anodyne	
Cn1nc(-c2nc3c(F)cnc(Br)c3[nH]2)c(F)c1O	ZINC000587154236	EE	Annotated	Anodyne	
Cn1nc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(F)c1O	ZINC000587154237	EE	Annotated	Mild	
Cn1nc(-c2nc3ccc(Br)c(O)c3[nH]2)c(F)c1O	ZINC000587154278	EE	Annotated	Anodyne	
Cn1nc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(F)c1O	ZINC000587154334	EE	Annotated	Anodyne	
N[C@]1(c2nc3c(S)nc(S)nc3[nH]2)C[C@H]1c1ccccc1F	ZINC000587154430	EE	Annotated	Anodyne	
N[C@]1(c2nc3c(S)nc(S)nc3[nH]2)C[C@@H]1c1ccccc1F	ZINC000587154431	EE	Annotated	Anodyne	
N[C@@]1(c2nc3c(S)nc(S)nc3[nH]2)C[C@@H]1c1ccccc1F	ZINC000587154432	EE	Annotated	Anodyne	
N[C@@]1(c2nc3c(S)nc(S)nc3[nH]2)C[C@H]1c1ccccc1F	ZINC000587154433	EE	Annotated	Anodyne	
Cc1nc2[nH]c(-c3nn(C)c(O)c3F)nc2cc1Br	ZINC000587154519	EE	Annotated	Anodyne	
CCCc1nc(-c2nc3c(O)nncc3[nH]2)nn1-c1ccccc1F	ZINC000587154949	EE	Annotated	Anodyne	
N#Cc1nc2nc(-c3ccc(F)c(Br)n3)[nH]c2nc1C#N	ZINC000587154971	EE	Annotated	Mild	
CCCc1nc(-c2nc3nc(N)ncc3[nH]2)nn1-c1ccccc1F	ZINC000587155205	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@@]3(N)C[C@H]3c3ccccc3F)nc12	ZINC000587155243	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@]3(N)C[C@@H]3c3ccccc3F)nc12	ZINC000587155245	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@]3(N)C[C@H]3c3ccccc3F)nc12	ZINC000587155246	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@@]3(N)C[C@@H]3c3ccccc3F)nc12	ZINC000587155248	EE	Annotated	Anodyne	
N=c1[nH]c2nc(-c3ncc(Br)cc3F)nc-2c(Cl)[nH]1	ZINC000587155406	EE	Annotated	Anodyne	
N[C@@]1(c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@@H]1c1ccccc1F	ZINC000587155447	EE	Annotated	Anodyne	
N[C@@]1(c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H]1c1ccccc1F	ZINC000587155448	EE	Annotated	Anodyne	
N[C@]1(c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@@H]1c1ccccc1F	ZINC000587155450	EE	Annotated	Anodyne	
N[C@]1(c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H]1c1ccccc1F	ZINC000587155452	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c(-c3ccc(F)c(Br)n3)nc12	ZINC000587155812	EE	Annotated	Anodyne	
N=c1[nH]c2nc(-c3ccc(F)c(Br)n3)nc-2c(Cl)[nH]1	ZINC000587156178	EE	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c(-c3nn(C)c(O)c3F)nc12	ZINC000587156282	EE	Annotated	Anodyne	
COc1cc(-c2nc3cnnc(O)c3[nH]2)nn1-c1ccccc1F	ZINC000587156346	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cn1	ZINC000587156408	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2cn1	ZINC000587156409	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2cn1	ZINC000587156410	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cn1	ZINC000587156411	EE	Annotated	Anodyne	
C[C@@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C=C(c2ccccc2F)NO1	ZINC000587156479	EE	Annotated	Anodyne	
C[C@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C=C(c2ccccc2F)NO1	ZINC000587156481	EE	Annotated	Anodyne	
CCCc1nc(-c2nc3c(O)ncnc3[nH]2)nn1-c1ccccc1F	ZINC000587156559	EE	Annotated	Anodyne	
C[C@@]1(c2nc3c(O)nc(S)nc3[nH]2)C=C(c2ccccc2F)NO1	ZINC000587157055	EE	Annotated	Anodyne	
C[C@]1(c2nc3c(O)nc(S)nc3[nH]2)C=C(c2ccccc2F)NO1	ZINC000587157056	EE	Annotated	Anodyne	
C[C@@]1(c2nc3nc(C#N)c(C#N)nc3[nH]2)C=C(c2ccccc2F)NO1	ZINC000587157079	EE	Annotated	Mild	
C[C@]1(c2nc3nc(C#N)c(C#N)nc3[nH]2)C=C(c2ccccc2F)NO1	ZINC000587157080	EE	Annotated	Mild	
N#Cc1nc2nc(-c3ncc(Br)cc3F)[nH]c2nc1C#N	ZINC000587157473	EE	Annotated	Mild	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(F)cc3C#N)nc12	ZINC000587158184	EE	Annotated	Mild	
Oc1nc(S)nc2[nH]c(-c3ncc(Br)cc3F)nc12	ZINC000587158298	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(COc3cc(F)ccc3[N+](=O)[O-])nc12	ZINC000587158752	EE	Annotated	Bother	
NC(=O)c1cccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c12	ZINC000587158791	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2n1	ZINC000587158927	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2n1	ZINC000587158929	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2n1	ZINC000587158932	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2n1	ZINC000587158934	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc(F)cc1OCc1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587159224	EE	Annotated	Bother	
O=[N+]([O-])c1cnc2[nH]c(COc3cc(F)ccc3[N+](=O)[O-])nc2c1	ZINC000587159227	EE	Annotated	Bother	
COC(=O)c1cc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2cn1	ZINC000587159503	EE	Annotated	Bother	
COC(=O)c1ccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2n1	ZINC000587159505	EE	Annotated	Bother	
O=[N+]([O-])c1cc(F)cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1	ZINC000587160207	EE	Annotated	Bother	
Fc1cccc(Cn2nnc(-c3nc4cnncc4[nH]3)c2Cl)c1	ZINC000587160314	EE	Annotated	Anodyne	
Oc1nncc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12	ZINC000587160638	EE	Annotated	Anodyne	
Fc1cccc(Cn2nnc(-c3nc4cncnc4[nH]3)c2Cl)c1	ZINC000587161105	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3nnn(Cc4cccc(F)c4)c3Cl)nc12	ZINC000587161599	EE	Annotated	Anodyne	
Nc1nccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12	ZINC000587161738	EE	Annotated	Anodyne	
N=c1[nH]c2nc(CCC(=O)Nc3cccc(F)c3)nc-2c(Cl)[nH]1	ZINC000587161807	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c12	ZINC000587162009	EE	Annotated	Anodyne	
Nc1cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2cn1	ZINC000587162228	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3nnn(Cc4cccc(F)c4)c3Cl)nc12	ZINC000587162307	EE	Annotated	Anodyne	
O=C1CC=C(c2nc3ccnc(O)c3[nH]2)NN1Cc1ccc(F)cc1	ZINC000587162455	EE	Annotated	Anodyne	
Fc1cccc(Cn2nnc(-c3nc4ncc[nH]c-4n3)c2Cl)c1	ZINC000587162686	EE	Annotated	Anodyne	
O=C(CCc1nc2c(O)nc(S)nc2[nH]1)Nc1cccc(F)c1	ZINC000587163150	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2cn1	ZINC000587163597	EE	Annotated	Anodyne	
NNC(=O)c1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1	ZINC000587163706	EE	Annotated	Reactive	
NC(=O)c1cccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12	ZINC000587164004	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CCC(=O)Nc3cccc(F)c3)nc12	ZINC000587164158	EE	Annotated	Anodyne	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587164696	EE	Annotated	Anodyne	
CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587164699	EE	Annotated	Anodyne	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587164726	EE	Annotated	Anodyne	
CN(C)[C@H](c1ccc(F)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587164728	EE	Annotated	Anodyne	
N#Cc1nc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2nc1C#N	ZINC000587164853	EE	Annotated	Mild	
Oc1nc(S)nc2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc12	ZINC000587164962	EE	Annotated	Anodyne	
N=c1[nH]c2nc(Cn3cc(-c4ccc(F)cc4)cn3)nc-2c(Cl)[nH]1	ZINC000587165332	EE	Annotated	Anodyne	
N=c1[nH]c2nc(/C=C/C(=O)Nc3ccc(F)cc3)nc-2c(Cl)[nH]1	ZINC000587166258	EE	Annotated	Anodyne	
N=c1[nH]c2nc(/C=C\C(=O)Nc3ccc(F)cc3)nc-2c(Cl)[nH]1	ZINC000587166264	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc12	ZINC000587167076	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc12	ZINC000587167077	EE	Annotated	Anodyne	
O=C(/C=C/c1nc2c(O)nc(S)nc2[nH]1)Nc1ccc(F)cc1	ZINC000587167168	EE	Annotated	Anodyne	
O=C(/C=C\c1nc2c(O)nc(S)nc2[nH]1)Nc1ccc(F)cc1	ZINC000587167169	EE	Annotated	Anodyne	
N=c1[nH]cc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc-2[nH]1	ZINC000587167206	EE	Annotated	Anodyne	
N=c1[nH]cc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc-2[nH]1	ZINC000587167207	EE	Annotated	Anodyne	
O=C(/C=C/c1nc2ccc(-n3cnnn3)cc2[nH]1)Nc1ccc(F)cc1	ZINC000587167931	EE	Annotated	Anodyne	
O=C(/C=C\c1nc2ccc(-n3cnnn3)cc2[nH]1)Nc1ccc(F)cc1	ZINC000587167934	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc12	ZINC000587168262	EE	Annotated	Anodyne	
Oc1ncnc2[nH]c(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc12	ZINC000587168360	EE	Annotated	Anodyne	
C[C@@H](Oc1ccc(F)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587168664	EE	Annotated	Anodyne	
C[C@H](Oc1ccc(F)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587168668	EE	Annotated	Anodyne	
Oc1nncc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c12	ZINC000587168684	EE	Annotated	Anodyne	
Cc1cnc2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc2c1	ZINC000587169321	EE	Annotated	Anodyne	
Cc1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2n1	ZINC000587169621	EE	Annotated	Anodyne	
CN(Cc1nc2cc(F)cnc2[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000587170052	EE	Annotated	Anodyne	
Cc1ccnc2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc12	ZINC000587170241	EE	Annotated	Anodyne	
CN(Cc1nc2cccc(O)c2[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000587170263	EE	Annotated	Anodyne	
NC(=O)c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1	ZINC000587170607	EE	Annotated	Anodyne	
CN(Cc1nc2cccc(C#N)c2[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000587170811	EE	Annotated	Mild	
Cc1nccc2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc12	ZINC000587170871	EE	Annotated	Anodyne	
NC(=O)c1cccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12	ZINC000587170977	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc12	ZINC000587171296	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2n1	ZINC000587171310	EE	Annotated	Anodyne	
O=[N+]([O-])c1cncc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12	ZINC000587171322	EE	Annotated	Bother	
Cc1cncc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c12	ZINC000587171430	EE	Annotated	Anodyne	
O=[N+]([O-])c1cnc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc2c1	ZINC000587171638	EE	Annotated	Bother	
COC(=O)c1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2cn1	ZINC000587171714	EE	Annotated	Anodyne	
C[C@@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)Cc2ccc(F)cc2C(=O)O1	ZINC000587172272	EE	Annotated	Anodyne	
C[C@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)Cc2ccc(F)cc2C(=O)O1	ZINC000587172274	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c12	ZINC000587173284	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c12	ZINC000587173289	EE	Annotated	Anodyne	
C[C@@]1(c2nc3cc(N)c(N)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	ZINC000587173928	EE	Annotated	Anodyne	
C[C@]1(c2nc3cc(N)c(N)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	ZINC000587173929	EE	Annotated	Anodyne	
C[C@]1(c2nc3ccc(C(N)=O)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	ZINC000587174486	EE	Annotated	Anodyne	
C[C@@]1(c2nc3ccc(C(N)=O)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	ZINC000587174487	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1	ZINC000587175247	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1	ZINC000587175249	EE	Annotated	Anodyne	
Fc1cncc(Cl)c1Cc1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587175388	EE	Annotated	Anodyne	
C[C@@]1(c2nc3c(O)nc(S)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1	ZINC000587175463	EE	Annotated	Anodyne	
C[C@]1(c2nc3c(O)nc(S)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1	ZINC000587175470	EE	Annotated	Anodyne	
N#Cc1nc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2nc1C#N	ZINC000587176477	EE	Annotated	Mild	
N=c1[nH]c2nc(-c3cnc4c(F)cccc4c3N)nc-2c(Cl)[nH]1	ZINC000587176525	EE	Annotated	Anodyne	
Nc1c(-c2nc3c(O)nc(S)nc3[nH]2)cnc2c(F)cccc12	ZINC000587176541	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c(-c3cc(F)nc(N4CCCC4)c3)nc12	ZINC000587177249	EE	Annotated	Anodyne	
N=c1[nH]c2nc(-c3cc(F)nc(N4CCCC4)c3)nc-2c(Cl)[nH]1	ZINC000587177513	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(-c3ccc(Cl)nc3F)[nH]c12	ZINC000587177830	EE	Annotated	Anodyne	
N=c1[nH]c2nc(-c3cc(Br)cnc3F)nc-2c(Cl)[nH]1	ZINC000587177833	EE	Annotated	Anodyne	
Oc1nc(S)nc2[nH]c(-c3cc(Br)cnc3F)nc12	ZINC000587177894	EE	Annotated	Anodyne	
N#Cc1nc2nc(-c3cc(Br)cnc3F)[nH]c2nc1C#N	ZINC000587178204	EE	Annotated	Mild	
Nc1nccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12	ZINC000587179975	EE	Annotated	Unstable	
O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(O)ncnc3[nH]2)c1	ZINC000587180285	EE	Annotated	Unstable	
O=S(=O)(F)c1ccc(Cl)c(-c2nc3cnnc(O)c3[nH]2)c1	ZINC000587180922	EE	Annotated	Unstable	
Nc1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cn1	ZINC000587181074	EE	Annotated	Unstable	
Nc1ccnc2[nH]c(-c3cncc(I)c3)nc12	ZINC000587184238	EE	Annotated	Anodyne	
Nc1nccc2nc(-c3cncc(I)c3)[nH]c12	ZINC000587185433	EE	Annotated	Anodyne	
Nc1cc2nc(-c3cncc(I)c3)[nH]c2cn1	ZINC000587185719	EE	Annotated	Anodyne	
Cc1cnc2[nH]c(-c3nccnc3I)nc2c1	ZINC000587185996	EE	Annotated	Anodyne	
Cc1cncc2nc(-c3nccnc3I)[nH]c12	ZINC000587186029	EE	Annotated	Anodyne	
Oc1nccc2nc(-c3cncc(I)c3)[nH]c12	ZINC000587186053	EE	Annotated	Anodyne	
Oc1ccc2nc(-c3nccnc3I)[nH]c2c1	ZINC000587186370	EE	Annotated	Anodyne	
Oc1cccc2nc(-c3nccnc3I)[nH]c12	ZINC000587186388	EE	Annotated	Anodyne	
Cc1ccc2nc(-c3nccnc3I)[nH]c2n1	ZINC000587186621	EE	Annotated	Anodyne	
Cc1nccc2[nH]c(-c3nccnc3I)nc12	ZINC000587186623	EE	Annotated	Anodyne	
N#Cc1cccc2nc(-c3nccnc3I)[nH]c12	ZINC000587186684	EE	Annotated	Mild	
Cc1ccnc2[nH]c(-c3nccnc3I)nc12	ZINC000587186746	EE	Annotated	Anodyne	
N#Cc1ccc2nc(-c3nccnc3I)[nH]c2c1	ZINC000587186857	EE	Annotated	Mild	
Fc1cnc2[nH]c(-c3nccnc3I)nc2c1	ZINC000587186875	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(O)c(C#N)c3)[nH]c12	ZINC000587189024	EE	Annotated	Mild	
C[C@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)N(C)C	ZINC000587189230	EE	Annotated	Anodyne	
C[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)N(C)C	ZINC000587189231	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@H](C)N(C)C)[nH]c2c1	ZINC000587189237	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H](C)N(C)C)[nH]c2c1	ZINC000587189243	EE	Annotated	Anodyne	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587189659	EE	Annotated	Mild	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587189661	EE	Annotated	Mild	
C=C(CN(C)C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	ZINC000587190214	EE	Annotated	Mild	
N#Cc1ccc(OCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1	ZINC000587190553	EE	Annotated	Mild	
C=C(CN(C)C)c1nc2cc(I)cnc2[nH]1	ZINC000587190571	EE	Annotated	Mild	
C=C(CN(C)C)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1	ZINC000587190755	EE	Annotated	Mild	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587191706	EE	Annotated	Mild	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587191707	EE	Annotated	Mild	
C[C@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)N(C)C	ZINC000587191841	EE	Annotated	Anodyne	
C[C@@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)N(C)C	ZINC000587191853	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(-c3cc(O)cc(C#N)c3)[nH]c12	ZINC000587191963	EE	Annotated	Mild	
C[C@H](Cc1nc2cc(I)cnc2[nH]1)N(C)C	ZINC000587192623	EE	Annotated	Anodyne	
C[C@@H](Cc1nc2cc(I)cnc2[nH]1)N(C)C	ZINC000587192624	EE	Annotated	Anodyne	
CN(CCO)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1	ZINC000587192754	EE	Annotated	Clean	
CN(CCO)c1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1	ZINC000587193059	EE	Annotated	Anodyne	
CN(CCO)c1ccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1	ZINC000587193277	EE	Annotated	Clean	
CN(CCO)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1	ZINC000587193304	EE	Annotated	Clean	
Nc1ccnc2[nH]c(CCN(CCC(=O)O)Cc3ccccc3)nc12	ZINC000587193561	EE	Annotated	Anodyne	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccnc(O)c2[nH]1	ZINC000587193751	EE	Annotated	Anodyne	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccnc(O)c2[nH]1	ZINC000587193752	EE	Annotated	Anodyne	
COc1cc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2cn1	ZINC000587193950	EE	Annotated	Anodyne	
COc1cc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2cn1	ZINC000587193951	EE	Annotated	Anodyne	
O=C(O)CCN(CCc1nc2ccnc(O)c2[nH]1)Cc1ccccc1	ZINC000587194002	EE	Annotated	Anodyne	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(N)c(N)cc2[nH]1	ZINC000587194172	EE	Annotated	Anodyne	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(N)c(N)cc2[nH]1	ZINC000587194173	EE	Annotated	Anodyne	
Cc1nc(N(C)C)ncc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587194226	EE	Annotated	Bother	
Cc1nc(N(C)C)ncc1-c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587194242	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3ccc(N(C)C)cn3)[nH]c2cc1OC	ZINC000587194255	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2c1OC	ZINC000587194289	EE	Annotated	Anodyne	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(N)ccnc2[nH]1	ZINC000587194396	EE	Annotated	Anodyne	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(N)ccnc2[nH]1	ZINC000587194397	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(-c3cnc(N(C)C)nc3C)nc2cc1OC	ZINC000587194503	EE	Annotated	Anodyne	
COc1nccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c12	ZINC000587194620	EE	Annotated	Anodyne	
COc1nccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c12	ZINC000587194622	EE	Annotated	Anodyne	
CC1=C(c2ccc3[nH]c(-c4ccc(N(C)C)cn4)nc3c2)NNC(=O)C1	ZINC000587194843	EE	Annotated	Anodyne	
COc1cncc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c12	ZINC000587194861	EE	Annotated	Anodyne	
COc1cncc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c12	ZINC000587194862	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc(-c3cnc(N(C)C)nc3C)[nH]c2c1	ZINC000587194976	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3cccnc3N(C)C)[nH]c2cc1OC	ZINC000587195084	EE	Annotated	Anodyne	
CC1=C(c2ccc3[nH]c(-c4cccnc4N(C)C)nc3c2)NNC(=O)C1	ZINC000587195175	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cnc(N(C)C)nc3C)[nH]c2c1OC	ZINC000587195281	EE	Annotated	Anodyne	
C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587195458	EE	Annotated	Anodyne	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587195468	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(-c3cccnc3N(C)C)nc2c1OC	ZINC000587196159	EE	Annotated	Anodyne	
C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587196410	EE	Annotated	Anodyne	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587196411	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2cc(N)ncc2[nH]1)C[C@H]1CCCO1	ZINC000587196717	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2cc(N)ncc2[nH]1)C[C@@H]1CCCO1	ZINC000587196718	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2c(N)ccnc2[nH]1)C[C@H]1CCCO1	ZINC000587197069	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2c(N)ccnc2[nH]1)C[C@@H]1CCCO1	ZINC000587197070	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2ccnc(N)c2[nH]1)C[C@H]1CCCO1	ZINC000587197129	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2ccnc(N)c2[nH]1)C[C@@H]1CCCO1	ZINC000587197130	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2cncnc2[nH]1)C[C@H]1CCCO1	ZINC000587197269	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2cncnc2[nH]1)C[C@@H]1CCCO1	ZINC000587197274	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2cnncc2[nH]1)C[C@H]1CCCO1	ZINC000587197430	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2cnncc2[nH]1)C[C@@H]1CCCO1	ZINC000587197432	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2ncc[nH]c-2n1)C[C@H]1CCCO1	ZINC000587197905	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N(Cc1nc2ncc[nH]c-2n1)C[C@@H]1CCCO1	ZINC000587197907	EE	Annotated	Anodyne	
CC(C)[C@H](c1nc2c(O)nc(O)nc2[nH]1)N(C)C(=O)OC(C)(C)C	ZINC000587198013	EE	Annotated	Anodyne	
CC(C)[C@H](c1nc2c(O)nc(N)nc2[nH]1)N(C)C(=O)OC(C)(C)C	ZINC000587198235	EE	Annotated	Anodyne	
COc1ccc(NC(C)(C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	ZINC000587200967	EE	Annotated	Mild	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2c[nH]c(=N)[nH]c-2n1	ZINC000587201508	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(F)c(F)c(F)c2[nH]1	ZINC000587202017	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(F)c(F)c(F)c2[nH]1	ZINC000587202018	EE	Annotated	Anodyne	
C=C(NC(C)=O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587202286	EE	Annotated	Bother	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cnc3ccccc3c2[nH]1	ZINC000587202307	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cnc3ccccc3c2[nH]1	ZINC000587202308	EE	Annotated	Anodyne	
C=C(NC(C)=O)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587202606	EE	Annotated	Clean	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(C)(C)C)nc2[nH]1	ZINC000587202725	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(C)(C)C)nc2[nH]1	ZINC000587202727	EE	Annotated	Anodyne	
C=CCc1cccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12	ZINC000587202857	EE	Annotated	Mild	
C=CCc1cccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12	ZINC000587202865	EE	Annotated	Mild	
C=C(NC(C)=O)c1nc2ccc(I)cc2[nH]1	ZINC000587202947	EE	Annotated	Anodyne	
C=C(NC(C)=O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587202970	EE	Annotated	Bother	
C=C(NC(C)=O)c1nc2cccc(I)c2[nH]1	ZINC000587203234	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(C#N)cc(Cl)c2[nH]1	ZINC000587203535	EE	Annotated	Mild	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(C#N)cc(Cl)c2[nH]1	ZINC000587203536	EE	Annotated	Mild	
CSc1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1	ZINC000587203597	EE	Annotated	Anodyne	
CSc1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1	ZINC000587203598	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)C(C)(C)C	ZINC000587203639	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)C(C)(C)C	ZINC000587203640	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc3ncccc3c2[nH]1	ZINC000587204267	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc3ncccc3c2[nH]1	ZINC000587204269	EE	Annotated	Anodyne	
C=C(NC(C)=O)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1	ZINC000587204516	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Cl)cc(F)c2[nH]1	ZINC000587204910	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Cl)cc(F)c2[nH]1	ZINC000587204911	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(OC(C)C)cc2[nH]1	ZINC000587205144	EE	Annotated	Anodyne	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(OC(C)C)cc2[nH]1	ZINC000587205145	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@H](Cc1nc2c(N)ncnc2[nH]1)C(C)(C)C	ZINC000587205259	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(N)ncnc2[nH]1)C(C)(C)C	ZINC000587205260	EE	Annotated	Anodyne	
CC(=O)N[C@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)c1ccc(C)cc1	ZINC000587206013	EE	Annotated	Anodyne	
CC(=O)N[C@@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)c1ccc(C)cc1	ZINC000587206014	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(CC(N)=O)CCCc2c1nc1cccc3c1c2CC3	ZINC000587210731	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(CC(N)=O)CCCc2c1nc1cccc3c1c2CC3	ZINC000587210732	EE	Annotated	Anodyne	
CCOC(=O)C1=C[C@H](c2cc3c4c(cccc4n2)CC3)C(=O)N(C)C1=N	ZINC000587211940	EE	Annotated	Anodyne	
CCOC(=O)C1=C[C@@H](c2cc3c4c(cccc4n2)CC3)C(=O)N(C)C1=N	ZINC000587211944	EE	Annotated	Anodyne	
COC(=O)[C@@H]1Cc2nc3cccc4c3c(c2C[C@H]1C(=O)OC)CC4	ZINC000587212682	EE	Annotated	Anodyne	
COC(=O)[C@@H]1c2c(nc3cccc4c3c2CC4)CC[C@H]1C(=O)OC	ZINC000587214150	EE	Annotated	Anodyne	
CC(=O)C(OO[C@@H](C(C)=O)c1cc2c3c(cccc3n1)CC2)C(C)=O	ZINC000587214776	EE	Annotated	Reactive	
CC(=O)C(OO[C@H](C(C)=O)c1cc2c3c(cccc3n1)CC2)C(C)=O	ZINC000587214780	EE	Annotated	Reactive	
O=S1(=O)CCN([C@H]2CCCc3c2nc2cccc4c2c3CC4)CC1	ZINC000587216438	EE	Annotated	Anodyne	
O=S1(=O)CCN([C@@H]2CCCc3c2nc2cccc4c2c3CC4)CC1	ZINC000587216441	EE	Annotated	Anodyne	
CC(=O)N[C@H](Cc1nc2c(O)nc(S)nc2[nH]1)c1ccc(C)cc1	ZINC000587216809	EE	Annotated	Anodyne	
CC(=O)N[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)c1ccc(C)cc1	ZINC000587216810	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c([C@@H](NC(=O)c3ccccc3)c3ccccc3)nc12	ZINC000587220965	EE	Annotated	Anodyne	
Nc1ncnc2[nH]c([C@H](NC(=O)c3ccccc3)c3ccccc3)nc12	ZINC000587220967	EE	Annotated	Anodyne	
CN[C@@H](c1cccnc1)c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587222908	EE	Annotated	Anodyne	
CN[C@H](c1cccnc1)c1nc2ccc(OCCN(C)C)cc2[nH]1	ZINC000587222909	EE	Annotated	Anodyne	
COc1ccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2n1	ZINC000587223248	EE	Annotated	Anodyne	
COc1ccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2n1	ZINC000587223253	EE	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(CO)cc2[nH]1	ZINC000587223726	EE	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(CO)cc2[nH]1	ZINC000587223727	EE	Annotated	Anodyne	
COc1cncc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c12	ZINC000587223777	EE	Annotated	Anodyne	
COc1cncc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c12	ZINC000587223778	EE	Annotated	Anodyne	
COc1nccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c12	ZINC000587224356	EE	Annotated	Anodyne	
COc1nccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c12	ZINC000587224357	EE	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(CCO)cc2[nH]1	ZINC000587224823	EE	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(CCO)cc2[nH]1	ZINC000587224828	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H](c1nc2c(O)nc(N)nc2[nH]1)C1CCCC1	ZINC000587224867	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@H](c1nc2c(O)nc(N)nc2[nH]1)C1CCCC1	ZINC000587224876	EE	Annotated	Anodyne	
CN[C@H](c1cccnc1)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1	ZINC000587224967	EE	Annotated	Anodyne	
CN[C@@H](c1cccnc1)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1	ZINC000587224968	EE	Annotated	Anodyne	
CN[C@H](c1cccnc1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	ZINC000587224974	EE	Annotated	Anodyne	
CN[C@@H](c1cccnc1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	ZINC000587224979	EE	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc3c(cc2[nH]1)OCO3	ZINC000587225110	EE	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc3c(cc2[nH]1)OCO3	ZINC000587225111	EE	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(C#N)c(C#N)cc2[nH]1	ZINC000587225222	EE	Annotated	Mild	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(C#N)c(C#N)cc2[nH]1	ZINC000587225223	EE	Annotated	Mild	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2nc(Cl)c[nH]c-2n1	ZINC000587225339	EE	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2nc(Cl)c[nH]c-2n1	ZINC000587225346	EE	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cnc(Cl)[nH]c-2n1	ZINC000587225371	EE	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2cnc(Cl)[nH]c-2n1	ZINC000587225374	EE	Annotated	Anodyne	
N=c1[nH]cc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)nc-2[nH]1	ZINC000587225472	EE	Annotated	Anodyne	
N=c1[nH]cc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)nc-2[nH]1	ZINC000587225479	EE	Annotated	Anodyne	
CN[C@@H](c1cccnc1)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1	ZINC000587225815	EE	Annotated	Anodyne	
CN[C@H](c1cccnc1)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1	ZINC000587225816	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)C1CCCC1	ZINC000587225951	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@H](c1nc2c[nH]c(=N)[nH]c-2n1)C1CCCC1	ZINC000587225952	EE	Annotated	Anodyne	
COc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cn1	ZINC000587226245	EE	Annotated	Anodyne	
COc1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2cn1	ZINC000587226246	EE	Annotated	Anodyne	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C(=O)O)c2[nH]1	ZINC000587226247	EE	Annotated	Anodyne	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C(=O)O)c2[nH]1	ZINC000587226248	EE	Annotated	Anodyne	
CN[C@H](c1cccnc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587227175	EE	Annotated	Bother	
CN[C@@H](c1cccnc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587227176	EE	Annotated	Bother	
CN[C@H](c1cccnc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000587227295	EE	Annotated	Anodyne	
CN[C@@H](c1cccnc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000587227298	EE	Annotated	Anodyne	
CCOC(=O)CNc1ccc(-c2nc3nc(N)nc(Cl)c3[nH]2)cc1	ZINC000587227566	EE	Annotated	Anodyne	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3cnccc3[nH]2)cc1	ZINC000587228202	EE	Annotated	Anodyne	
O=C(Cc1ccccc1)NCCc1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587228212	EE	Annotated	Anodyne	
COc1ccc(C)cc1NCCCc1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587228381	EE	Annotated	Mild	
O=C(NCCc1nc2cncc([N+](=O)[O-])c2[nH]1)OCc1ccccc1	ZINC000587228562	EE	Annotated	Bother	
O=C(NCCc1nc2cc([N+](=O)[O-])cnc2[nH]1)OCc1ccccc1	ZINC000587228631	EE	Annotated	Bother	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587229364	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587229365	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587229366	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587229368	EE	Annotated	Anodyne	
N#Cc1cccnc1NCc1cccc(-c2nc3c[nH]c(=N)[nH]c-3n2)c1	ZINC000587229441	EE	Annotated	Mild	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccnc(OC)c2[nH]1	ZINC000587229795	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccnc(OC)c2[nH]1	ZINC000587229799	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccnc(OC)c2[nH]1	ZINC000587229800	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccnc(OC)c2[nH]1	ZINC000587229801	EE	Annotated	Anodyne	
CCNC(=O)CCc1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000587230100	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(C#N)c2[nH]1	ZINC000587230106	EE	Annotated	Mild	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(C#N)c2[nH]1	ZINC000587230107	EE	Annotated	Mild	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(C#N)c2[nH]1	ZINC000587230108	EE	Annotated	Mild	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(C#N)c2[nH]1	ZINC000587230109	EE	Annotated	Mild	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C#N)cc2[nH]1	ZINC000587230245	EE	Annotated	Mild	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C#N)cc2[nH]1	ZINC000587230246	EE	Annotated	Mild	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C#N)cc2[nH]1	ZINC000587230248	EE	Annotated	Mild	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C#N)cc2[nH]1	ZINC000587230249	EE	Annotated	Mild	
Oc1nc(O)c2nc(-c3cccnc3NCc3ccccc3)[nH]c2n1	ZINC000587230299	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3cccnc3NCc3ccccc3)[nH]c2n1	ZINC000587230312	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(CCO)cc2[nH]1	ZINC000587230568	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(CCO)cc2[nH]1	ZINC000587230569	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(CCO)cc2[nH]1	ZINC000587230570	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(CCO)cc2[nH]1	ZINC000587230571	EE	Annotated	Anodyne	
CCNC(=O)CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587230956	EE	Annotated	Bother	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cncc(OC)c2[nH]1	ZINC000587230980	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cncc(OC)c2[nH]1	ZINC000587230981	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cncc(OC)c2[nH]1	ZINC000587230982	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cncc(OC)c2[nH]1	ZINC000587230983	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(OC)nc2[nH]1	ZINC000587231090	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(OC)nc2[nH]1	ZINC000587231093	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(OC)nc2[nH]1	ZINC000587231095	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(OC)nc2[nH]1	ZINC000587231096	EE	Annotated	Anodyne	
CCNC(=O)CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000587231112	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000587231179	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000587231186	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000587231188	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000587231190	EE	Annotated	Anodyne	
CCNC(=O)CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587231201	EE	Annotated	Bother	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587231298	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587231299	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587231300	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587231335	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(Cl)ncnc2[nH]1	ZINC000587231573	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(Cl)ncnc2[nH]1	ZINC000587231575	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(Cl)ncnc2[nH]1	ZINC000587231576	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(Cl)ncnc2[nH]1	ZINC000587231577	EE	Annotated	Anodyne	
Nc1nc(O)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2n1	ZINC000587231672	EE	Annotated	Anodyne	
CCNC(=O)CCc1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000587231710	EE	Annotated	Anodyne	
Oc1nc(O)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2n1	ZINC000587231852	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000587232322	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000587232323	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000587232324	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000587232325	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(OC)ncc2[nH]1	ZINC000587232515	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(OC)ncc2[nH]1	ZINC000587232516	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OC)ncc2[nH]1	ZINC000587232517	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(OC)ncc2[nH]1	ZINC000587232518	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(CO)cc2[nH]1	ZINC000587232546	EE	Annotated	Anodyne	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(CO)cc2[nH]1	ZINC000587232547	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(CO)cc2[nH]1	ZINC000587232548	EE	Annotated	Anodyne	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(CO)cc2[nH]1	ZINC000587232549	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(C3(NC(C)=O)CCC(C)CC3)nc12	ZINC000587233703	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c2n1	ZINC000587233860	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cc(N)ncc3[nH]2)CCC(=O)CC1	ZINC000587234181	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cncnc3[nH]2)CCC(=O)CC1	ZINC000587234182	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587234210	EE	Annotated	Clean	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587234211	EE	Annotated	Clean	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587234212	EE	Annotated	Clean	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587234213	EE	Annotated	Clean	
CC(C)(C)OC(=O)NC1(c2nc3ccnc(N)c3[nH]2)CCC(=O)CC1	ZINC000587234227	EE	Annotated	Anodyne	
CC(=O)NC1(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)CCC(C)CC1	ZINC000587234448	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3ncc[nH]c-3n2)CCC(=O)CC1	ZINC000587234502	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cnncc3[nH]2)CCC(=O)CC1	ZINC000587234582	EE	Annotated	Anodyne	
CC(=O)NC1(c2nc3ccc(-n4cnnn4)cc3[nH]2)CCC(C)CC1	ZINC000587234602	EE	Annotated	Anodyne	
CC(=O)NC1(c2nc3c(S)nc(S)nc3[nH]2)CCC(C)CC1	ZINC000587234639	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(I)cc2[nH]1	ZINC000587234720	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(I)cc2[nH]1	ZINC000587234722	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(I)cc2[nH]1	ZINC000587234723	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(I)cc2[nH]1	ZINC000587234724	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c2cn1	ZINC000587234732	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1	ZINC000587234852	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1	ZINC000587234855	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1	ZINC000587234858	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1	ZINC000587234859	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(O)nc(O)nc2[nH]1	ZINC000587234884	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587234893	EE	Annotated	Bother	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587234896	EE	Annotated	Bother	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587234897	EE	Annotated	Bother	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587234899	EE	Annotated	Bother	
CC(C)(C)OC(=O)NC1(c2nc3c(N)ccnc3[nH]2)CCC(=O)CC1	ZINC000587234972	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1	ZINC000587235035	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000587235084	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000587235085	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000587235086	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000587235087	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(O)nc(N)nc2[nH]1	ZINC000587235503	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587235644	EE	Annotated	Bother	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587235645	EE	Annotated	Bother	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587235646	EE	Annotated	Bother	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587235647	EE	Annotated	Bother	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(N)ncnc2[nH]1	ZINC000587235759	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	ZINC000587236328	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	ZINC000587236329	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	ZINC000587236330	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	ZINC000587236331	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000587236345	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000587236346	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000587236347	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000587236348	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(I)c2[nH]1	ZINC000587236350	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(I)c2[nH]1	ZINC000587236351	EE	Annotated	Anodyne	
CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(I)c2[nH]1	ZINC000587236352	EE	Annotated	Anodyne	
CNC(=O)[C@H]1C[C@H]1c1nc2cccc(I)c2[nH]1	ZINC000587236353	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3ccnc(O)c3[nH]2)CCC(O)CC1	ZINC000587236693	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cc(N)ncc3[nH]2)CCC(O)CC1	ZINC000587237006	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cnncc3[nH]2)CCC(O)CC1	ZINC000587237246	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3c(N)ccnc3[nH]2)CCC(O)CC1	ZINC000587237751	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3ccnc(N)c3[nH]2)CCC(O)CC1	ZINC000587237841	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC1(c2nc3cncnc3[nH]2)CCC(O)CC1	ZINC000587237843	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(-c3cccc(NC(N)=O)c3C)[nH]c2cn1	ZINC000587238035	EE	Annotated	Anodyne	
Cc1cccc(NC(=O)Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c1C	ZINC000587238527	EE	Annotated	Anodyne	
Cc1cccc(NC(=O)Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1C	ZINC000587238652	EE	Annotated	Anodyne	
Cc1c(NC(N)=O)cccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587238853	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(-c3cccc(NC(N)=O)c3C)nc12	ZINC000587238917	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3C)[nH]c2n1	ZINC000587239489	EE	Annotated	Anodyne	
Cc1cccc(NC(=O)Cc2nc3c(O)nc(S)nc3[nH]2)c1C	ZINC000587239506	EE	Annotated	Anodyne	
Cc1c(NC(N)=O)cccc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587239512	EE	Annotated	Anodyne	
Cc1c(NC(N)=O)cccc1-c1nc2c(S)nc(S)nc2[nH]1	ZINC000587239847	EE	Annotated	Anodyne	
CC(C)(C)C(=O)Nc1cccc(-c2nc3c(O)nc(O)nc3[nH]2)c1	ZINC000587241515	EE	Annotated	Anodyne	
CC(=O)Nc1cccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1	ZINC000587241842	EE	Annotated	Anodyne	
CC(=O)Nc1cccc(Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1	ZINC000587242115	EE	Annotated	Anodyne	
CC(=O)Nc1cccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c1	ZINC000587242228	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c[nH]c(=N)[nH]c-3n2)c1	ZINC000587242616	EE	Annotated	Anodyne	
CC(C)(C)C(=O)Nc1cccc(-c2nc3c(O)nc(N)nc3[nH]2)c1	ZINC000587242657	EE	Annotated	Anodyne	
CC(=O)Nc1cccc(Cc2nc3c(S)nc(S)nc3[nH]2)c1	ZINC000587242810	EE	Annotated	Anodyne	
O=C(/C=C/c1nc2ccc(-n3cnnn3)cc2[nH]1)Nc1ccccc1	ZINC000587243104	EE	Annotated	Anodyne	
O=C(/C=C\c1nc2ccc(-n3cnnn3)cc2[nH]1)Nc1ccccc1	ZINC000587243105	EE	Annotated	Anodyne	
NC(=O)Nc1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1	ZINC000587244258	EE	Annotated	Anodyne	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3ncc[nH]c-3n2)cc1	ZINC000587244433	EE	Annotated	Anodyne	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3cncnc3[nH]2)cc1	ZINC000587244465	EE	Annotated	Anodyne	
CC(C)(C)C(=O)Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cn1	ZINC000587244842	EE	Annotated	Anodyne	
CC(C)(C)C(=O)Nc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cn1	ZINC000587244851	EE	Annotated	Mild	
NCCOCCOCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587245708	EE	Annotated	Anodyne	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3c(N)ncnc3[nH]2)cc1	ZINC000587245754	EE	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c(CCOCCOCCN)nc2c1	ZINC000587245891	EE	Annotated	Anodyne	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1	ZINC000587245940	EE	Annotated	Anodyne	
Cc1c(Br)ccc2nc(CCOCCOCCN)[nH]c12	ZINC000587245987	EE	Annotated	Anodyne	
NCCOCCOCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587246248	EE	Annotated	Anodyne	
Cc1cc(Br)cc2nc(CCOCCOCCN)[nH]c12	ZINC000587246330	EE	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1	ZINC000587246529	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cc4nc(O)[nH]c4cc3[nH]1)C2	ZINC000587246607	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@](N)(c1nc3cc4nc(O)[nH]c4cc3[nH]1)C2	ZINC000587246611	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@@](N)(c1nc3nc(Cl)c[nH]c-3n1)C2	ZINC000587246647	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@](N)(c1nc3nc(Cl)c[nH]c-3n1)C2	ZINC000587246648	EE	Annotated	Anodyne	
Cc1cc2nc(CCOCCOCCN)[nH]c2cc1Br	ZINC000587246695	EE	Annotated	Anodyne	
N[C@H]1CC[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1	ZINC000587247012	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4cccc(CN)c4)[nH]c3c2)NNC(=O)C1	ZINC000587247102	EE	Annotated	Anodyne	
N[C@@H]1CC[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C1	ZINC000587247138	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cncc([N+](=O)[O-])c3[nH]1)C2	ZINC000587247285	EE	Annotated	Bother	
COc1ccc2c(c1)CC[C@](N)(c1nc3cncc([N+](=O)[O-])c3[nH]1)C2	ZINC000587247299	EE	Annotated	Bother	
N[C@@H]1CC[C@H](c2nc3cc(I)cnc3[nH]2)C1	ZINC000587247452	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cc([N+](=O)[O-])cnc3[nH]1)C2	ZINC000587247526	EE	Annotated	Bother	
COc1ccc2c(c1)CC[C@](N)(c1nc3cc([N+](=O)[O-])cnc3[nH]1)C2	ZINC000587247527	EE	Annotated	Bother	
COc1ccc2c(c1)CC[C@@](N)(c1nc3c(Cl)ncnc3[nH]1)C2	ZINC000587247703	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@](N)(c1nc3c(Cl)ncnc3[nH]1)C2	ZINC000587247704	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cnc(Cl)[nH]c-3n1)C2	ZINC000587247714	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@](N)(c1nc3cnc(Cl)[nH]c-3n1)C2	ZINC000587247715	EE	Annotated	Anodyne	
CC(C)(C)C(=O)Nc1ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cn1	ZINC000587247830	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(CCO)cc3[nH]1)C2	ZINC000587247835	EE	Annotated	Anodyne	
COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(CCO)cc3[nH]1)C2	ZINC000587247836	EE	Annotated	Anodyne	
Nc1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1C(=O)O	ZINC000587248189	EE	Annotated	Anodyne	
Nc1cccc(C(=O)O)c1-c1nc2nc(Br)c[nH]c-2n1	ZINC000587248357	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2c1OC	ZINC000587248371	EE	Annotated	Anodyne	
COC(=O)c1cc2[nH]c(-c3c(N)cccc3C(=O)O)nc2cc1OC	ZINC000587248801	EE	Annotated	Anodyne	
N=c1cc[nH]cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000587248832	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1	ZINC000587248880	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587248888	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	ZINC000587248893	EE	Annotated	Bother	
Nc1cc(C(=O)O)ccc1Cc1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587248911	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587249051	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587249053	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)cc(-c2nc3nc(Br)c[nH]c-3n2)c1	ZINC000587249255	EE	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2nc(-c3c[nH]ccc3=N)[nH]c2c1	ZINC000587249256	EE	Annotated	Anodyne	
N=c1cc[nH]cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587249265	EE	Annotated	Anodyne	
N#Cc1nc(Cl)cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c12	ZINC000587249350	EE	Annotated	Mild	
Nc1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1CC(=O)O	ZINC000587249363	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2c1OC	ZINC000587249647	EE	Annotated	Anodyne	
N=c1cc[nH]cc1-c1nc2cc(I)cnc2[nH]1	ZINC000587249664	EE	Annotated	Anodyne	
COc1cc(OC)c2[nH]c(Cc3ccc(C(=O)O)cc3N)nc2c1	ZINC000587249769	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587249775	EE	Annotated	Anodyne	
Nc1cccc(C(=O)O)c1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587249798	EE	Annotated	Bother	
COc1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cc1OC	ZINC000587249812	EE	Annotated	Anodyne	
COC(=O)c1cccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c12	ZINC000587249839	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4ccc(N)c(C#N)c4)[nH]c3c2)NNC(=O)C1	ZINC000587250569	EE	Annotated	Mild	
Cc1ccc(CCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1N	ZINC000587250611	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587250677	EE	Annotated	Anodyne	
N#Cc1nc(Cl)cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c12	ZINC000587250684	EE	Annotated	Mild	
CN(C)C(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1	ZINC000587250752	EE	Annotated	Anodyne	
Nc1cc(C(=O)O)ccc1Cc1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587250813	EE	Annotated	Anodyne	
Nc1cc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)ccc1CC(=O)O	ZINC000587250818	EE	Annotated	Anodyne	
COc1cc(OC)c2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc2c1	ZINC000587250833	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(-c4c(N)cccc4O)[nH]c3c2)NNC(=O)C1	ZINC000587250990	EE	Annotated	Anodyne	
Nc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1	ZINC000587251224	EE	Annotated	Anodyne	
Nc1ccc(C(=O)CCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1	ZINC000587251997	EE	Annotated	Anodyne	
Nc1ccc(C(=O)CCc2nc3c(S)nc(S)nc3[nH]2)cc1	ZINC000587252111	EE	Annotated	Anodyne	
Nc1ccc(C(=O)CCc2nc3nc(Br)c[nH]c-3n2)cc1	ZINC000587252128	EE	Annotated	Anodyne	
Nc1cnc(-c2nc3c(Cl)ncc(Br)c3[nH]2)nc1	ZINC000587252797	EE	Annotated	Anodyne	
Nc1ccc2oc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2c1	ZINC000587252812	EE	Annotated	Anodyne	
Nc1cnc(-c2nc3cc(I)ccc3[nH]2)nc1	ZINC000587252818	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2nc(-c3ncc(N)cn3)[nH]c2c1	ZINC000587252907	EE	Annotated	Anodyne	
Nc1cnc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)nc1	ZINC000587252992	EE	Annotated	Bother	
Nc1cnc(-c2nc3ncc(Br)c(Cl)c3[nH]2)nc1	ZINC000587252999	EE	Annotated	Anodyne	
Nc1cnc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)nc1	ZINC000587253013	EE	Annotated	Clean	
Nc1cnc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)nc1	ZINC000587253015	EE	Annotated	Bother	
Nc1cnc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)nc1	ZINC000587253036	EE	Annotated	Anodyne	
Nc1cnc(-c2nc3c(I)cccc3[nH]2)nc1	ZINC000587253039	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3ccc(Br)c(O)c3[nH]2)=C1N	ZINC000587253141	EE	Annotated	Anodyne	
Nc1ncc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(O)n1	ZINC000587253387	EE	Annotated	Bother	
Nc1ncccc1Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587253408	EE	Annotated	Anodyne	
Cc1nc2[nH]c(C3=C(N)C(C)(C)OC3=O)nc2cc1Br	ZINC000587253415	EE	Annotated	Anodyne	
Nc1ccc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cn1	ZINC000587253505	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2n1	ZINC000587253599	EE	Annotated	Anodyne	
Nc1ncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)n1	ZINC000587253816	EE	Annotated	Bother	
Nc1ncc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(O)n1	ZINC000587253876	EE	Annotated	Anodyne	
Nc1ccc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cn1	ZINC000587254008	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3cc(C#N)cc(Br)c3[nH]2)=C1N	ZINC000587254009	EE	Annotated	Mild	
Nc1ncc(-c2cccc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c2)cn1	ZINC000587254043	EE	Annotated	Bother	
COC(=O)c1cc2nc(-c3c(N)cncc3OC)[nH]c2cc1OC	ZINC000587254083	EE	Annotated	Anodyne	
Nc1ncc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(O)n1	ZINC000587254203	EE	Annotated	Anodyne	
COc1cncc(N)c1-c1nc2cc(OCCN(C)C)ccc2[nH]1	ZINC000587254416	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(-c3c(N)cncc3OC)nc2c1OC	ZINC000587254437	EE	Annotated	Anodyne	
Nc1cncc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1	ZINC000587254472	EE	Annotated	Anodyne	
Nc1cncc(-c2nc3cc(I)cnc3[nH]2)c1	ZINC000587254476	EE	Annotated	Anodyne	
Nc1ccc(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cn1	ZINC000587254586	EE	Annotated	Anodyne	
Nc1ncc(-c2cccc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)c2)cn1	ZINC000587254844	EE	Annotated	Bother	
COc1cncc(N)c1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	ZINC000587254878	EE	Annotated	Bother	
CC1(C)OC(=O)C(c2nc3ccc(F)c(Br)c3[nH]2)=C1N	ZINC000587254964	EE	Annotated	Anodyne	
COC(=O)c1cc(Cl)c2[nH]c(C3=C(N)C(C)(C)OC3=O)nc2c1	ZINC000587255150	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3ccc(Br)c(F)c3[nH]2)=C1N	ZINC000587255189	EE	Annotated	Anodyne	
Cc1c(Br)cnc2[nH]c(C3=C(N)C(C)(C)OC3=O)nc12	ZINC000587255346	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587255364	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3ccc(OC(F)(F)F)cc3[nH]2)=C1N	ZINC000587255389	EE	Annotated	Anodyne	
NC1CC(Cc2nc3ccc(I)cc3[nH]2)C1	ZINC000587255419	EE	Annotated	Anodyne	
NC1CC(Cc2nc3cccc(I)c3[nH]2)C1	ZINC000587255425	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3cc(F)cc(Br)c3[nH]2)=C1N	ZINC000587255508	EE	Annotated	Anodyne	
COC(=O)c1cc(Br)c2[nH]c(CC3CC(N)C3)nc2c1	ZINC000587255574	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3cccc(OC(F)(F)F)c3[nH]2)=C1N	ZINC000587255624	EE	Annotated	Anodyne	
NC1CC(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C1	ZINC000587255633	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)=C1N	ZINC000587255810	EE	Annotated	Mild	
CC1(C)OC(=O)C(c2nc3cc(Br)c(F)cc3[nH]2)=C1N	ZINC000587255815	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)=C1N	ZINC000587255817	EE	Annotated	Anodyne	
CC1(C)OC(=O)C(c2nc3cc(Br)cc(F)c3[nH]2)=C1N	ZINC000587255840	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587256025	EE	Annotated	Anodyne	
COc1cc(OC)c2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc2c1	ZINC000587256041	EE	Annotated	Anodyne	
Cc1cc2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc2cc1[N+](=O)[O-]	ZINC000587256240	EE	Annotated	Bother	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(F)cnc(Cl)c2[nH]1	ZINC000587256399	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(C4CCC(N)CC4)[nH]c3c2)NNC(=O)C1	ZINC000587256431	EE	Annotated	Anodyne	
COc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1OC	ZINC000587256662	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000587256694	EE	Annotated	Mild	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	ZINC000587256715	EE	Annotated	Bother	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3c(cc2[nH]1)OCCCO3	ZINC000587256899	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587256953	EE	Annotated	Anodyne	
C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1	ZINC000587257600	EE	Annotated	Mild	
C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)NCCCC)cc2[nH]1	ZINC000587258060	EE	Annotated	Mild	
C=CC[C@@](C)(N)c1nc2cc(I)cnc2[nH]1	ZINC000587258144	EE	Annotated	Mild	
COC(=O)CC[C@H](N)c1nc2c(Cl)c(Br)cnc2[nH]1	ZINC000587258285	EE	Annotated	Anodyne	
N#Cc1nc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2nc1C#N	ZINC000587258328	EE	Annotated	Mild	
COC(=O)CC[C@H](N)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	ZINC000587258329	EE	Annotated	Mild	
COC(=O)CC[C@H](N)c1nc2c(Br)cnc(Cl)c2[nH]1	ZINC000587258378	EE	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2cc(C#N)cc(Br)c2[nH]1	ZINC000587259029	EE	Annotated	Mild	
COC(=O)CC[C@H](N)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	ZINC000587259060	EE	Annotated	Anodyne	
Cc1c(Br)ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c12	ZINC000587259290	EE	Annotated	Anodyne	
NC(=O)NCCC[C@H](N)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587259336	EE	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2ccc(Br)c(F)c2[nH]1	ZINC000587259663	EE	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3cc(F)c(F)c(F)c3[nH]2)c1	ZINC000587259723	EE	Annotated	Anodyne	
NC(=O)NCCC[C@H](N)c1nc2c3cccnc3c3ncccc3c2[nH]1	ZINC000587259766	EE	Annotated	Bother	
NC(=O)c1cccc(C[C@H](N)c2nc3cnc4ccccc4c3[nH]2)c1	ZINC000587260102	EE	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2cc(F)cc(Br)c2[nH]1	ZINC000587260201	EE	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2cc(Br)c(F)cc2[nH]1	ZINC000587260204	EE	Annotated	Anodyne	
Cc1cc2nc([C@@H](N)CCCNC(N)=O)[nH]c2cc1Br	ZINC000587260214	EE	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3c(F)cnc(Cl)c3[nH]2)c1	ZINC000587260267	EE	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	ZINC000587260299	EE	Annotated	Anodyne	
N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1	ZINC000587260333	EE	Annotated	Mild	
Cc1cc(Br)cc2nc([C@@H](N)CCCNC(N)=O)[nH]c12	ZINC000587260371	EE	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2cc(Br)cc(F)c2[nH]1	ZINC000587260376	EE	Annotated	Anodyne	
COC(=O)CC[C@H](N)c1nc2ccc(F)c(Br)c2[nH]1	ZINC000587260398	EE	Annotated	Anodyne	
NC(=O)NCCC[C@H](N)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587260455	EE	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c([C@@H](N)CCCNC(N)=O)nc2c1	ZINC000587260562	EE	Annotated	Anodyne	
Cc1cnc(Cl)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc12	ZINC000587260638	EE	Annotated	Anodyne	
NC(=O)c1cccc(C[C@H](N)c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	ZINC000587260701	EE	Annotated	Anodyne	
Cc1cc2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2cc1[N+](=O)[O-]	ZINC000587260720	EE	Annotated	Bother	
NC(=O)c1cccc(C[C@H](N)c2nc3ccc4ncccc4c3[nH]2)c1	ZINC000587260733	EE	Annotated	Anodyne	
COc1cc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c(OC)c([N+](=O)[O-])c1	ZINC000587261023	EE	Annotated	Bother	
COc1cc(-c2nc3cc(N)c(N)cc3[nH]2)c(OC)c([N+](=O)[O-])c1	ZINC000587261089	EE	Annotated	Bother	
COc1cc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c(OC)c([N+](=O)[O-])c1	ZINC000587261184	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587261362	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587261363	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587261364	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587261365	EE	Annotated	Bother	
O=CC(C=O)c1ccc(-c2nc3cnc(Cl)[nH]c-3n2)cc1[N+](=O)[O-]	ZINC000587261405	EE	Annotated	Mild	
COc1nccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	ZINC000587261416	EE	Annotated	Mild	
C[C@@H]1CC(=O)[C@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587261435	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587261441	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587261442	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587261443	EE	Annotated	Bother	
COc1cc(OCc2nc3cncc([N+](=O)[O-])c3[nH]2)ccc1[N+](=O)[O-]	ZINC000587261461	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])nc2c1	ZINC000587261560	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])nc2c1	ZINC000587261561	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])nc2c1	ZINC000587261562	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])nc2c1	ZINC000587261563	EE	Annotated	Bother	
CC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587261638	EE	Annotated	Bother	
CC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587261639	EE	Annotated	Bother	
CC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587261640	EE	Annotated	Bother	
CC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587261642	EE	Annotated	Bother	
O=CC(C=O)c1ccc(-c2nc3ccc(CO)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000587261678	EE	Annotated	Mild	
COc1cc(OCc2nc3cncc(OC)c3[nH]2)ccc1[N+](=O)[O-]	ZINC000587261685	EE	Annotated	Bother	
O=CC(C=O)c1ccc(-c2nc3c(Cl)ncnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587261770	EE	Annotated	Mild	
COc1ccc2nc(COc3ccc([N+](=O)[O-])c(OC)c3)[nH]c2n1	ZINC000587261788	EE	Annotated	Bother	
O=CC(C=O)c1ccc(-c2nc3cc(F)cnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587261821	EE	Annotated	Mild	
O=CC(C=O)c1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc1[N+](=O)[O-]	ZINC000587261982	EE	Annotated	Mild	
O=CC(C=O)c1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1[N+](=O)[O-]	ZINC000587261987	EE	Annotated	Mild	
COc1cc(OCc2nc3cc([N+](=O)[O-])cnc3[nH]2)ccc1[N+](=O)[O-]	ZINC000587262001	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(C#Cc3ccc([N+](=O)[O-])c(C)c3)nc12	ZINC000587262090	EE	Annotated	Mild	
COC(=O)c1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cn1	ZINC000587262142	EE	Annotated	Mild	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cccc(C(N)=O)c3[nH]2)c1	ZINC000587262161	EE	Annotated	Bother	
Cc1cc(C#Cc2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1[N+](=O)[O-]	ZINC000587262167	EE	Annotated	Mild	
N#Cc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	ZINC000587262283	EE	Annotated	Mild	
COc1cc2nc(COc3ccc([N+](=O)[O-])c(OC)c3)[nH]c2cn1	ZINC000587262288	EE	Annotated	Bother	
N#Cc1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	ZINC000587262354	EE	Annotated	Mild	
COc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cn1	ZINC000587262370	EE	Annotated	Mild	
Cc1c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cccc1[N+](=O)[O-]	ZINC000587262415	EE	Annotated	Bother	
COC(=O)c1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2n1	ZINC000587262447	EE	Annotated	Mild	
COc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2n1	ZINC000587262579	EE	Annotated	Mild	
O=CC(C=O)c1ccc(-c2nc3cccc(O)c3[nH]2)cc1[N+](=O)[O-]	ZINC000587262625	EE	Annotated	Mild	
C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587262675	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587262676	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587262677	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587262678	EE	Annotated	Bother	
COc1cncc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	ZINC000587262680	EE	Annotated	Mild	
COc1cc(OCc2nc3cnc(Cl)[nH]c-3n2)ccc1[N+](=O)[O-]	ZINC000587262894	EE	Annotated	Bother	
COc1cc(OCc2nc3cc(N)c(N)cc3[nH]2)ccc1[N+](=O)[O-]	ZINC000587262943	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cc1F	ZINC000587263026	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2cc1F	ZINC000587263027	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2cc1F	ZINC000587263028	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cc1F	ZINC000587263029	EE	Annotated	Bother	
COc1cc(OCc2nc3cccc(C(N)=O)c3[nH]2)ccc1[N+](=O)[O-]	ZINC000587263110	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587263143	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587263147	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587263148	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587263149	EE	Annotated	Bother	
COC(=O)c1cccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c12	ZINC000587263168	EE	Annotated	Bother	
COC(=O)c1cccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12	ZINC000587263169	EE	Annotated	Bother	
COC(=O)c1cccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12	ZINC000587263170	EE	Annotated	Bother	
COC(=O)c1cccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c12	ZINC000587263171	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587263303	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587263305	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587263307	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587263309	EE	Annotated	Bother	
COc1cc(OCc2nc3nc(Cl)c[nH]c-3n2)ccc1[N+](=O)[O-]	ZINC000587263437	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cccc([N+](=O)[O-])c2[nH]1	ZINC000587263539	EE	Annotated	Bother	
COc1cc(OCc2nc3ccnc(OC)c3[nH]2)ccc1[N+](=O)[O-]	ZINC000587263609	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587263825	EE	Annotated	Bother	
NC(=O)c1cccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12	ZINC000587263856	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3cc([N+](=O)[O-])cnc3[nH]2)c([N+](=O)[O-])c1	ZINC000587263859	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cc3cn[nH]c3cc2[nH]1	ZINC000587263924	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3nc(Cl)c[nH]c-3n2)c([N+](=O)[O-])c1	ZINC000587264066	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(N)ncc2[nH]1	ZINC000587264077	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ncc[nH]c-2n1	ZINC000587264175	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccnc(N)c2[nH]1	ZINC000587264180	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccnc(Cl)c2[nH]1	ZINC000587264194	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cc(Cl)cnc2[nH]1	ZINC000587264225	EE	Annotated	Bother	
COCCNc1ccc(-c2nc3ccnc(N)c3[nH]2)cc1[N+](=O)[O-]	ZINC000587264227	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)ncnc2[nH]1	ZINC000587264230	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3ccc(CO)cc3[nH]2)c([N+](=O)[O-])c1	ZINC000587264549	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cnncc2[nH]1	ZINC000587264592	EE	Annotated	Bother	
Nc1cc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1N	ZINC000587264655	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cnnc(O)c2[nH]1	ZINC000587264661	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3c(Cl)ncnc3[nH]2)c([N+](=O)[O-])c1	ZINC000587264687	EE	Annotated	Bother	
COc1cncc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12	ZINC000587264692	EE	Annotated	Bother	
COCCNc1ccc(-c2nc3ccnc(O)c3[nH]2)cc1[N+](=O)[O-]	ZINC000587264736	EE	Annotated	Bother	
COC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587264756	EE	Annotated	Bother	
COC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587264758	EE	Annotated	Bother	
COC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587264759	EE	Annotated	Bother	
COC(=O)c1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2c1	ZINC000587264760	EE	Annotated	Bother	
COc1ccc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c2c1	ZINC000587264902	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3cncc([N+](=O)[O-])c3[nH]2)c([N+](=O)[O-])c1	ZINC000587264969	EE	Annotated	Bother	
COc1nccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12	ZINC000587264997	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(Cc2nc3cnc(Cl)[nH]c-3n2)c([N+](=O)[O-])c1	ZINC000587265027	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(C(=O)O)cc2[nH]1	ZINC000587265083	EE	Annotated	Bother	
COCCOc1ccc(-c2nc3c(N)ccnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587265170	EE	Annotated	Bother	
Nc1nc(O)c2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2n1	ZINC000587265199	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cc1OC	ZINC000587265332	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2cc1OC	ZINC000587265333	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2cc1OC	ZINC000587265335	EE	Annotated	Bother	
COc1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cc1OC	ZINC000587265337	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	ZINC000587265471	EE	Annotated	Bother	
Cc1cc2[nH]c([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)nc2c(C)n1	ZINC000587265499	EE	Annotated	Bother	
COc1cc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cn1	ZINC000587265526	EE	Annotated	Bother	
COc1cccc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c12	ZINC000587265552	EE	Annotated	Bother	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cncnc2[nH]1	ZINC000587265600	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cccc(C(=O)O)c2[nH]1	ZINC000587265629	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587265759	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587265763	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587265766	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587265770	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2c(Cl)ccnc2[nH]1	ZINC000587265773	EE	Annotated	Bother	
COCCNc1ccc(-c2nc3c(N)ccnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587265817	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cncc(Cl)c2[nH]1	ZINC000587265830	EE	Annotated	Bother	
N#Cc1cc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c2cc1C#N	ZINC000587265853	EE	Annotated	Mild	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587265994	EE	Annotated	Mild	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587266013	EE	Annotated	Mild	
COCCOc1ccc(-c2nc3ccnc(O)c3[nH]2)cc1[N+](=O)[O-]	ZINC000587266024	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cc(Cl)ncc2[nH]1	ZINC000587266061	EE	Annotated	Bother	
COc1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2n1	ZINC000587266090	EE	Annotated	Bother	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H]1C[N+](=O)[O-]	ZINC000587266132	EE	Annotated	Mild	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H]1C[N+](=O)[O-]	ZINC000587266134	EE	Annotated	Mild	
Cc1cc2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])nc2cc1[N+](=O)[O-]	ZINC000587266253	EE	Annotated	Bother	
Cc1cc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])nc2cc1[N+](=O)[O-]	ZINC000587266255	EE	Annotated	Bother	
Cc1cc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])nc2cc1[N+](=O)[O-]	ZINC000587266258	EE	Annotated	Bother	
Cc1cc2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])nc2cc1[N+](=O)[O-]	ZINC000587266262	EE	Annotated	Bother	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(Cl)nc2[nH]1	ZINC000587266430	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587266918	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587266922	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587267055	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587267057	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587267211	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587267212	EE	Annotated	Bother	
COC(=O)c1cccc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12	ZINC000587267492	EE	Annotated	Bother	
COC(=O)c1cccc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12	ZINC000587267493	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587267536	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587267537	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587267538	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587267539	EE	Annotated	Bother	
Nc1ncc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1[N+](=O)[O-]	ZINC000587267656	EE	Annotated	Bother	
COC(=O)c1cc2nc(Cc3c([N+](=O)[O-])cnn3C(C)C)[nH]c2cn1	ZINC000587267699	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587267728	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587267729	EE	Annotated	Bother	
Nc1ncc(-c2nc3ccnc(Br)c3[nH]2)cc1[N+](=O)[O-]	ZINC000587267731	EE	Annotated	Bother	
Nc1ncc(-c2nc3cc(Br)cnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587267908	EE	Annotated	Bother	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587267949	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2c1	ZINC000587267985	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2c1	ZINC000587267986	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587267989	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587267990	EE	Annotated	Bother	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587268093	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587268109	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587268114	EE	Annotated	Bother	
COC(=O)c1ccc2nc(Cc3c([N+](=O)[O-])cnn3C(C)C)[nH]c2n1	ZINC000587268129	EE	Annotated	Bother	
CN(C)CCOc1ccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2c1	ZINC000587268155	EE	Annotated	Bother	
Nc1ncc(-c2nc3c(Br)ccnc3[nH]2)cc1[N+](=O)[O-]	ZINC000587268162	EE	Annotated	Bother	
Nc1ncc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1[N+](=O)[O-]	ZINC000587268189	EE	Annotated	Bother	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000587268191	EE	Annotated	Bother	
CCOC(=O)Cc1ccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2c1	ZINC000587268217	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587268263	EE	Annotated	Bother	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587268264	EE	Annotated	Bother	
COC(=O)c1ccnc2[nH]c(Cc3c([N+](=O)[O-])cnn3C(C)C)nc12	ZINC000587268309	EE	Annotated	Bother	
Nc1ncc(-c2nc3cc(Br)ncc3[nH]2)cc1[N+](=O)[O-]	ZINC000587268357	EE	Annotated	Bother	
Nc1ncc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1[N+](=O)[O-]	ZINC000587268379	EE	Annotated	Bother	
Nc1ncc(-c2nc3cncc(Br)c3[nH]2)cc1[N+](=O)[O-]	ZINC000587268393	EE	Annotated	Bother	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2ccc(CCO)cc2[nH]1	ZINC000587268399	EE	Annotated	Bother	
Nc1ncc(-c2nc3ccc(Br)nc3[nH]2)cc1[N+](=O)[O-]	ZINC000587268425	EE	Annotated	Bother	
O=[N+]([O-])c1cccnc1NCc1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587268512	EE	Annotated	Bother	
O=C(O)c1cc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2cc1F	ZINC000587268526	EE	Annotated	Bother	
N[C@H](N=O)c1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2c1	ZINC000587268688	EE	Annotated	Bother	
N[C@@H](N=O)c1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2c1	ZINC000587268689	EE	Annotated	Bother	
O=C(O)c1cc(F)cc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12	ZINC000587268698	EE	Annotated	Bother	
COc1ccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2n1	ZINC000587268826	EE	Annotated	Bother	
COc1cc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2cn1	ZINC000587268903	EE	Annotated	Bother	
COc1cncc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c12	ZINC000587268923	EE	Annotated	Bother	
COC(=O)c1cccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12	ZINC000587268926	EE	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4cc(F)cnc4[nH]3)nn2)c1	ZINC000587268948	EE	Annotated	Bother	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2ccc(CCO)cc2[nH]1	ZINC000587269011	EE	Annotated	Bother	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2cnc(Cl)[nH]c-2n1	ZINC000587269031	EE	Annotated	Bother	
O=[N+]([O-])c1cccnc1NCc1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587269110	EE	Annotated	Bother	
COC(=O)c1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2c1	ZINC000587269130	EE	Annotated	Bother	
O=[N+]([O-])c1cccnc1NCc1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587269133	EE	Annotated	Bother	
N#Cc1nc(Cl)cc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12	ZINC000587269232	EE	Annotated	Mild	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2nc(Cl)c[nH]c-2n1	ZINC000587269404	EE	Annotated	Bother	
Nc1ncnc2[nH]c(-c3cc([N+](=O)[O-])ccc3N3CCCC3)nc12	ZINC000587269434	EE	Annotated	Bother	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2ccc(CO)cc2[nH]1	ZINC000587269442	EE	Annotated	Bother	
O=C1CCc2cc3nc(CNc4ncccc4[N+](=O)[O-])[nH]c3cc2N1	ZINC000587269604	EE	Annotated	Bother	
CN(C)C(=O)c1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2c1	ZINC000587269616	EE	Annotated	Bother	
COc1cc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2cc1OC	ZINC000587269618	EE	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4ccc(CO)cc4[nH]3)nn2)c1	ZINC000587269672	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c(CNc3ncccc3[N+](=O)[O-])nc2c1	ZINC000587269696	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3c(O)ncnc3[nH]2)c1	ZINC000587269795	EE	Annotated	Bother	
COc1nccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c12	ZINC000587269809	EE	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4cnc(Cl)[nH]c-4n3)nn2)c1	ZINC000587269811	EE	Annotated	Bother	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587269868	EE	Annotated	Bother	
N=c1[nH]cc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)nc-2[nH]1	ZINC000587269875	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2cc3c(cc2[nH]1)OCO3	ZINC000587269888	EE	Annotated	Bother	
COc1ccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2n1	ZINC000587269923	EE	Annotated	Bother	
N#Cc1cc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2cc1C#N	ZINC000587269964	EE	Annotated	Mild	
Nc1cc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2cc1N	ZINC000587270020	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2c(S)nc(S)nc2[nH]1	ZINC000587270054	EE	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4c(Cl)ncnc4[nH]3)nn2)c1	ZINC000587270168	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3cnnc(O)c3[nH]2)c1	ZINC000587270337	EE	Annotated	Bother	
O=[N+]([O-])c1cccc(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1	ZINC000587270385	EE	Annotated	Bother	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000587270423	EE	Annotated	Bother	
COc1cc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2cn1	ZINC000587270437	EE	Annotated	Bother	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2c(Cl)ncnc2[nH]1	ZINC000587270443	EE	Annotated	Bother	
COc1cncc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c12	ZINC000587270475	EE	Annotated	Bother	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4nc(Cl)c[nH]c-4n3)nn2)c1	ZINC000587270582	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2ccc(CCO)cc2[nH]1	ZINC000587270599	EE	Annotated	Bother	
COc1nccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c12	ZINC000587270605	EE	Annotated	Bother	
Nc1nc(O)c2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c2n1	ZINC000587270742	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	ZINC000587270809	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587270817	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	ZINC000587270823	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587271068	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587271069	EE	Annotated	Bother	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587271076	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(Br)nc2[nH]1	ZINC000587272750	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(C(F)(F)F)ncc2[nH]1	ZINC000587272774	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2c1	ZINC000587272814	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2c1	ZINC000587272817	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	ZINC000587272851	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1	ZINC000587272920	EE	Annotated	Bother	
O=[N+]([O-])c1ccn(CCCc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)n1	ZINC000587272932	EE	Annotated	Bother	
CCOC(=O)CC(=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587273106	EE	Annotated	Anodyne	
O=C(O)c1cc(F)cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12	ZINC000587273122	EE	Annotated	Bother	
N#Cc1nc(Cl)cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12	ZINC000587273123	EE	Annotated	Mild	
COc1cc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2cc1OC	ZINC000587273148	EE	Annotated	Bother	
COc1cc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2cc1OC	ZINC000587273149	EE	Annotated	Bother	
O=C1CCc2cc3nc(CCCn4ccc([N+](=O)[O-])n4)[nH]c3cc2N1	ZINC000587273188	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(Br)cnc2[nH]1	ZINC000587273273	EE	Annotated	Bother	
Cn1nc([N+](=O)[O-])cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	ZINC000587273479	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c(CCCn3ccc([N+](=O)[O-])n3)nc2c1	ZINC000587273544	EE	Annotated	Bother	
O=[N+]([O-])c1ccn(CCCc2nc3cc4c(cc3[nH]2)OCCCO4)n1	ZINC000587273611	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587273698	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(F)cc(C(=O)O)c2[nH]1	ZINC000587273699	EE	Annotated	Bother	
CCOC(=O)c1ccc2nc(Cn3c([N+](=O)[O-])cnc3C)[nH]c2c1	ZINC000587273741	EE	Annotated	Bother	
COC(=O)CCC(=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587273918	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc2nc(Cn3c([N+](=O)[O-])cnc3C)[nH]c2c1	ZINC000587273999	EE	Annotated	Bother	
COc1cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2cc1OC	ZINC000587274121	EE	Annotated	Bother	
Cn1nc([N+](=O)[O-])cc1-c1nc2c(F)cnc(Br)c2[nH]1	ZINC000587274204	EE	Annotated	Bother	
COC(=O)c1cccc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12	ZINC000587274222	EE	Annotated	Bother	
COC(=O)c1cccc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12	ZINC000587274223	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587274248	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	ZINC000587274250	EE	Annotated	Bother	
Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(Br)c(O)c2[nH]1	ZINC000587274338	EE	Annotated	Bother	
O=[N+]([O-])c1ccn(CCCc2nc3cnc(C(F)(F)F)[nH]c-3n2)n1	ZINC000587274362	EE	Annotated	Bother	
COC(=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1	ZINC000587274367	EE	Annotated	Bother	
O=C(Cl)CC(=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587274378	EE	Annotated	Reactive	
O=C(O)c1cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2cc1F	ZINC000587274442	EE	Annotated	Bother	
O=[N+]([O-])c1ccn(CCCc2nc3cc4c(cc3[nH]2)OCCO4)n1	ZINC000587274491	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587274499	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C(=O)O)c(F)cc2[nH]1	ZINC000587274501	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(C(F)(F)F)cnc2[nH]1	ZINC000587274503	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587274611	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	ZINC000587274612	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587274614	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	ZINC000587274615	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587274622	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc3c(cc2[nH]1)OCCO3	ZINC000587274626	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587274627	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cnc(C(F)(F)F)[nH]c-2n1	ZINC000587274628	EE	Annotated	Bother	
CN(C)C(=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1	ZINC000587274650	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587274666	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	ZINC000587274671	EE	Annotated	Bother	
COC(=O)c1cccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12	ZINC000587274674	EE	Annotated	Bother	
CCOC(=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1	ZINC000587274689	EE	Annotated	Bother	
N[C@@H](N=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1	ZINC000587274714	EE	Annotated	Bother	
N[C@H](N=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1	ZINC000587274715	EE	Annotated	Bother	
COC(=O)c1cc(Cl)c2[nH]c(Cn3c([N+](=O)[O-])cnc3C)nc2c1	ZINC000587274771	EE	Annotated	Bother	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc([N+](=O)[O-])nn3C)nc2c1	ZINC000587274835	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c([C@H](C)Cn3cc([N+](=O)[O-])cn3)nc2c1	ZINC000587274932	EE	Annotated	Bother	
COc1cc(OC)c2[nH]c([C@@H](C)Cn3cc([N+](=O)[O-])cn3)nc2c1	ZINC000587274933	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cncc(Br)c2[nH]1	ZINC000587274937	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2ccnc(Br)c2[nH]1	ZINC000587274956	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(Br)ncc2[nH]1	ZINC000587274959	EE	Annotated	Bother	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587274972	EE	Annotated	Bother	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	ZINC000587274974	EE	Annotated	Bother	
Cc1ncc([N+](=O)[O-])n1Cc1nc2c(Br)ccnc2[nH]1	ZINC000587275044	EE	Annotated	Bother	
Cn1nc([N+](=O)[O-])cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1	ZINC000587275105	EE	Annotated	Bother	
Cc1nc2[nH]c(-c3cc([N+](=O)[O-])nn3C)nc2cc1Br	ZINC000587275146	EE	Annotated	Bother	
Cc1c(Br)cnc2[nH]c(-c3cc([N+](=O)[O-])nn3C)nc12	ZINC000587275176	EE	Annotated	Bother	
C[C@@H](c1nc2cc(Br)ncc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275307	EE	Annotated	Bother	
C[C@H](c1nc2cc(Br)ncc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275308	EE	Annotated	Bother	
C[C@@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275397	EE	Annotated	Bother	
C[C@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275398	EE	Annotated	Bother	
Cn1nccc1C(=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587275426	EE	Annotated	Anodyne	
Cn1cncc1C(=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587275439	EE	Annotated	Anodyne	
C[C@@H](c1nc2ccc(Br)nc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275639	EE	Annotated	Bother	
C[C@H](c1nc2ccc(Br)nc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275641	EE	Annotated	Bother	
C[C@@H](c1nc2cc(Br)cnc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275642	EE	Annotated	Bother	
C[C@H](c1nc2cc(Br)cnc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587275643	EE	Annotated	Bother	
O=C(c1csnn1)c1c(CO)oc2cc(Br)cnc12	ZINC000587275878	EE	Annotated	Anodyne	
O=C(c1c(CO)oc2cc(Br)cnc12)[C@@H]1CCOC1	ZINC000587275885	EE	Annotated	Anodyne	
O=C(c1c(CO)oc2cc(Br)cnc12)[C@H]1CCOC1	ZINC000587275886	EE	Annotated	Anodyne	
C[C@H](c1nc2cc3c(cc2[nH]1)OCCCO3)n1cc([N+](=O)[O-])cn1	ZINC000587275904	EE	Annotated	Bother	
C[C@@H](c1nc2cc3c(cc2[nH]1)OCCCO3)n1cc([N+](=O)[O-])cn1	ZINC000587275912	EE	Annotated	Bother	
Cn1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)n1	ZINC000587275945	EE	Annotated	Anodyne	
Cn1cc(C(=O)c2c(CO)oc3cc(Br)cnc23)cn1	ZINC000587275980	EE	Annotated	Anodyne	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000587276029	EE	Annotated	Mild	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(Cl)nc(C#N)c2[nH]1	ZINC000587276030	EE	Annotated	Mild	
C[C@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276119	EE	Annotated	Bother	
C[C@@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276120	EE	Annotated	Bother	
CC(=O)O[C@@H](C)C(=O)c1c(CO)oc2cc(Br)cnc12	ZINC000587276285	EE	Annotated	Anodyne	
C[C@@H](c1nc2cncc(Br)c2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276490	EE	Annotated	Bother	
C[C@H](c1nc2cncc(Br)c2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276491	EE	Annotated	Bother	
C[C@@H](c1nc2c(Br)ccnc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276532	EE	Annotated	Bother	
C[C@H](c1nc2c(Br)ccnc2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276533	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2c1OC	ZINC000587276571	EE	Annotated	Bother	
COC(=O)c1ccc2nc([C@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2c1OC	ZINC000587276572	EE	Annotated	Bother	
O=C(c1cncnc1)c1c(CO)oc2cc(Br)cnc12	ZINC000587276602	EE	Annotated	Anodyne	
C[C@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)n1cc([N+](=O)[O-])cn1	ZINC000587276630	EE	Annotated	Bother	
C[C@@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)n1cc([N+](=O)[O-])cn1	ZINC000587276632	EE	Annotated	Bother	
O=C(c1cnccn1)c1c(CO)oc2cc(Br)cnc12	ZINC000587276685	EE	Annotated	Anodyne	
C[C@@H](c1nc2ccnc(Br)c2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276827	EE	Annotated	Bother	
C[C@H](c1nc2ccnc(Br)c2[nH]1)n1cc([N+](=O)[O-])cn1	ZINC000587276828	EE	Annotated	Bother	
O=C(c1c(CO)oc2cc(Br)cnc12)[C@H]1CCCO1	ZINC000587276954	EE	Annotated	Anodyne	
O=C(c1c(CO)oc2cc(Br)cnc12)[C@@H]1CCCO1	ZINC000587276955	EE	Annotated	Anodyne	
O=C(C1=COCCO1)c1c(CO)oc2cc(Br)cnc12	ZINC000587277055	EE	Annotated	Mild	
C[C@H](c1nc2cc3c(cc2[nH]1)NC(=O)CC3)n1cc([N+](=O)[O-])cn1	ZINC000587277308	EE	Annotated	Bother	
C[C@@H](c1nc2cc3c(cc2[nH]1)NC(=O)CC3)n1cc([N+](=O)[O-])cn1	ZINC000587277309	EE	Annotated	Bother	
CCOC(=O)Cc1ccc2nc([C@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2c1	ZINC000587277464	EE	Annotated	Bother	
CCOC(=O)Cc1ccc2nc([C@@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2c1	ZINC000587277465	EE	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@@H](C)n3cc([N+](=O)[O-])cn3)nc2cc1OC	ZINC000587277496	EE	Annotated	Bother	
COC(=O)c1cc2[nH]c([C@H](C)n3cc([N+](=O)[O-])cn3)nc2cc1OC	ZINC000587277497	EE	Annotated	Bother	
CCOC(=O)c1cnn(C)c1C(=O)c1coc2cc([N+](=O)[O-])ccc12	ZINC000587279274	EE	Annotated	Bother	
COC(=O)c1cc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)n(C)n1	ZINC000587279399	EE	Annotated	Bother	
N#Cc1ccc2c(C(=O)c3cccc(S(N)(=O)=O)c3)coc2c1	ZINC000587279491	EE	Annotated	Mild	
COC(=O)c1cc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)nn1C	ZINC000587279780	EE	Annotated	Bother	
CS(=O)(=O)N1CCC(C(=O)c2coc3cc(C#N)ccc23)CC1	ZINC000587279889	EE	Annotated	Mild	
COc1n[nH]c(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1[N+](=O)[O-]	ZINC000587280102	EE	Annotated	Bother	
CN1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O	ZINC000587337007	EE	Annotated	Anodyne	
CN1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O	ZINC000587337021	EE	Annotated	Anodyne	
CN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O	ZINC000587337025	EE	Annotated	Anodyne	
CN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O	ZINC000587337027	EE	Annotated	Anodyne	
C[C@@]1([C@@H](O)CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587357263	EE	Annotated	Anodyne	
C[C@@]1([C@@H](O)CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587357265	EE	Annotated	Anodyne	
C[C@]1([C@@H](O)CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	ZINC000587357267	EE	Annotated	Anodyne	
C[C@]1([C@@H](O)CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	ZINC000587357269	EE	Annotated	Anodyne	
Nc1ccc2c(c1Br)-c1nc3nc(O)nc(O)c3cc1C2	ZINC000587365059	EE	Annotated	Anodyne	
Cc1[nH]c(C(=O)CCl)c(C)c1-c1ccc2c(O)nc(O)nc2n1	ZINC000587365419	EE	Annotated	Reactive	
CCOC(=O)[C@H](Cl)c1nc2nc(O)nc(O)c2cc1C(C)C	ZINC000587365847	EE	Annotated	Reactive	
CCOC(=O)[C@@H](Cl)c1nc2nc(O)nc(O)c2cc1C(C)C	ZINC000587365849	EE	Annotated	Reactive	
CCn1cc(Br)c(-c2ccc3c(O)nc(O)nc3n2)n1	ZINC000587366120	EE	Annotated	Anodyne	
Cc1nc(O)c(Br)cc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587366656	EE	Annotated	Anodyne	
Nc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1Br	ZINC000587366693	EE	Annotated	Anodyne	
Cc1c(Br)cncc1Cc1cnc2nc(O)nc(O)c2c1	ZINC000587366793	EE	Annotated	Anodyne	
Oc1nc(O)c2cc(Cc3cncc(Br)c3)cnc2n1	ZINC000587366904	EE	Annotated	Anodyne	
Nc1cc(Br)ccc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587367102	EE	Annotated	Anodyne	
CCn1ncc(Br)c1-c1ccc2c(O)nc(O)nc2n1	ZINC000587367297	EE	Annotated	Anodyne	
Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1Br	ZINC000587367358	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)-c1c(O)ccc(Br)c1C3	ZINC000587367385	EE	Annotated	Anodyne	
Nc1ccc(Br)cc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587367496	EE	Annotated	Anodyne	
Nc1cc(Br)cc(-c2ccc3c(O)nc(O)nc3n2)c1O	ZINC000587367546	EE	Annotated	Anodyne	
O=C(Nc1ccccc1)[C@H](Cl)c1ccc2c(O)nc(O)nc2n1	ZINC000587367576	EE	Annotated	Reactive	
O=C(Nc1ccccc1)[C@@H](Cl)c1ccc2c(O)nc(O)nc2n1	ZINC000587367577	EE	Annotated	Reactive	
O=[N+]([O-])c1ccc(F)c(F)c1Cc1ccc2c(O)nc(O)nc2n1	ZINC000587367989	EE	Annotated	Bother	
C[C@@H](C(=O)O)c1cc2c(O)nc(O)nc2nc1-c1ccccc1F	ZINC000587368015	EE	Annotated	Anodyne	
C[C@H](C(=O)O)c1cc2c(O)nc(O)nc2nc1-c1ccccc1F	ZINC000587368016	EE	Annotated	Anodyne	
C[C@@H](C(=O)O)c1cc2c(O)nc(O)nc2nc1-c1cccc(F)c1	ZINC000587368017	EE	Annotated	Anodyne	
C[C@H](C(=O)O)c1cc2c(O)nc(O)nc2nc1-c1cccc(F)c1	ZINC000587368018	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3c(F)cccc3N3CCOCC3)nc2n1	ZINC000587368046	EE	Annotated	Anodyne	
O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1cccc(Cl)c1	ZINC000587368070	EE	Annotated	Anodyne	
COC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cc1	ZINC000587368107	EE	Annotated	Anodyne	
CCOC(=O)c1ncc(Cl)cc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587368184	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ccc(N4CCOCC4)c(F)c3)nc2n1	ZINC000587368229	EE	Annotated	Anodyne	
COCCOc1cccc(F)c1-c1ccc2c(O)nc(O)nc2n1	ZINC000587368352	EE	Annotated	Anodyne	
CCOC(=O)c1nc2nc(O)nc(O)c2cc1CCCCCl	ZINC000587368406	EE	Annotated	Reactive	
O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1cc(Cl)ccc1O	ZINC000587368442	EE	Annotated	Anodyne	
O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1cc(F)cc(F)c1	ZINC000587368452	EE	Annotated	Anodyne	
O=C(O)CCc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cn1	ZINC000587368457	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ccc(-n4cncn4)cc3Cl)nc2n1	ZINC000587368473	EE	Annotated	Anodyne	
O=C(O)CSc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1F	ZINC000587368614	EE	Annotated	Anodyne	
O=C(O)CCc1cc2c(O)nc(O)nc2nc1-c1ccc(F)cc1	ZINC000587368656	EE	Annotated	Anodyne	
O=C(O)CSc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(F)c1	ZINC000587368692	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ncc(Br)cc3F)nc2n1	ZINC000587368716	EE	Annotated	Anodyne	
O=C(Cc1ccc2c(O)nc(O)nc2n1)c1cc(Cl)ccc1O	ZINC000587368788	EE	Annotated	Anodyne	
CCOC(=O)Cc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1F	ZINC000587368798	EE	Annotated	Anodyne	
CN(C(=O)OC(C)(C)C)[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587368824	EE	Annotated	Anodyne	
CN(C(=O)OC(C)(C)C)[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587368825	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)CC[C@@](O)(c1cccc(Cl)c1)C3	ZINC000587368892	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)CC[C@](O)(c1cccc(Cl)c1)C3	ZINC000587368896	EE	Annotated	Anodyne	
Cc1c(-c2ccc3c(O)nc(O)nc3n2)nnn1-c1ccc(F)cc1	ZINC000587368912	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)C(I)=CCC3	ZINC000587368925	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)CC(NNc1ccc(F)cc1)=CC3	ZINC000587368949	EE	Annotated	Anodyne	
COc1c(-c2ccc3c(O)nc(O)nc3n2)cc(F)cc1[N+](=O)[O-]	ZINC000587368967	EE	Annotated	Bother	
Oc1nc(O)c2ccc(-c3nc(Br)ccc3F)nc2n1	ZINC000587368994	EE	Annotated	Anodyne	
O=C(O)CCc1cc2c(O)nc(O)nc2nc1-c1cc(F)cc(F)c1	ZINC000587369006	EE	Annotated	Anodyne	
O=C(CCl)Nc1ccccc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587369134	EE	Annotated	Reactive	
O=C(CCc1cnc2nc(O)nc(O)c2c1)Cc1ccc(F)cc1	ZINC000587369216	EE	Annotated	Anodyne	
CCOC(=O)C(F)(F)[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21	ZINC000587369261	EE	Annotated	Anodyne	
CCOC(=O)C(F)(F)[C@H]1CCCc2nc3nc(O)nc(O)c3cc21	ZINC000587369262	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3cc(Br)ncc3F)nc2n1	ZINC000587369317	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ccc(N4CCCC4)nc3F)nc2n1	ZINC000587369410	EE	Annotated	Anodyne	
O=C1Cc2nc3nc(O)nc(O)c3cc2[C@@H](c2ccc(F)cc2)C1	ZINC000587369599	EE	Annotated	Anodyne	
O=C1Cc2nc3nc(O)nc(O)c3cc2[C@H](c2ccc(F)cc2)C1	ZINC000587369600	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3cc(F)nc(N4CCCC4)c3)nc2n1	ZINC000587369847	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3cc(Br)cnc3F)nc2n1	ZINC000587370140	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ncc(F)cc3Br)nc2n1	ZINC000587370193	EE	Annotated	Anodyne	
CN(Cc1ccccc1)[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587370438	EE	Annotated	Anodyne	
CN(Cc1ccccc1)[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587370440	EE	Annotated	Anodyne	
CCN(C(=O)Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1C	ZINC000587370485	EE	Annotated	Anodyne	
O=CCCc1cc2c(O)nc(O)nc2nc1Cc1ccc(F)cc1	ZINC000587370948	EE	Annotated	Mild	
CCOC(=O)C(=O)[C@@H](Cl)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371190	EE	Annotated	Reactive	
CCOC(=O)C(=O)[C@H](Cl)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371203	EE	Annotated	Reactive	
CCOC(=O)C(=O)[C@H](Cl)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371205	EE	Annotated	Reactive	
CCOC(=O)C(=O)[C@@H](Cl)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371208	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C(N)=O)co1)O2	ZINC000587371227	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C(N)=O)co1)O2	ZINC000587371232	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc(Br)cnc1N)O2	ZINC000587371309	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc(Br)cnc1N)O2	ZINC000587371427	EE	Annotated	Anodyne	
COC(=O)[C@@]1([C@@H](C)Br)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371463	EE	Annotated	Reactive	
COC(=O)[C@]1([C@H](C)Br)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371471	EE	Annotated	Reactive	
COC(=O)[C@@]1([C@H](C)Br)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371472	EE	Annotated	Reactive	
COC(=O)[C@]1([C@@H](C)Br)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587371473	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC[C@@H]1Br)O2	ZINC000587372282	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC[C@@H]1Br)O2	ZINC000587372291	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC[C@H]1Br)O2	ZINC000587372292	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC[C@H]1Br)O2	ZINC000587372293	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N1CCOCC1)(CCl)O2	ZINC000587373103	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N1CCOCC1)(CCl)O2	ZINC000587373112	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N1CCOCC1)(CCl)O2	ZINC000587373113	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N1CCOCC1)(CCl)O2	ZINC000587373115	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C(N)=O)n(C)c1)O2	ZINC000587373435	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C(N)=O)n(C)c1)O2	ZINC000587373438	EE	Annotated	Reactive	
O=C1c2ccc(O)cc2OC2(CS(=O)(=O)C2)[C@H]1c1ccc(F)cc1	ZINC000587373880	EE	Annotated	Anodyne	
O=C1c2ccc(O)cc2OC2(CS(=O)(=O)C2)[C@@H]1c1ccc(F)cc1	ZINC000587373889	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(C(O)O)O2	ZINC000587376024	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(C(O)O)O2	ZINC000587376027	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cn1cncn1)(C1(Cl)CC1)O2	ZINC000587376213	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cn1cncn1)(C1(Cl)CC1)O2	ZINC000587376219	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587376356	EE	Annotated	Reactive	
CCOC(=O)[C@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587376357	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(Cl)c1)(C(O)O)O2	ZINC000587377822	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(Cl)c1)(C(O)O)O2	ZINC000587377823	EE	Annotated	Anodyne	
COC(=O)[C@@H](Cl)[C@@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587381238	EE	Annotated	Reactive	
COC(=O)[C@H](Cl)[C@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587381239	EE	Annotated	Reactive	
COC(=O)[C@@H](Cl)[C@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587381240	EE	Annotated	Reactive	
COC(=O)[C@H](Cl)[C@@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587381241	EE	Annotated	Reactive	
CCOC(=O)C(=O)C[C@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587381958	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587381959	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=NN(C(C)C)C(=O)[C@H]1Cl)O2	ZINC000587382093	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=NN(C(C)C)C(=O)[C@@H]1Cl)O2	ZINC000587382094	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=NN(C(C)C)C(=O)[C@@H]1Cl)O2	ZINC000587382095	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=NN(C(C)C)C(=O)[C@H]1Cl)O2	ZINC000587382097	EE	Annotated	Reactive	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)c(F)c1)(C(O)O)O2	ZINC000587382845	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)c(F)c1)(C(O)O)O2	ZINC000587382856	EE	Annotated	Anodyne	
CCCN1N=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](Cl)C1=O	ZINC000587382941	EE	Annotated	Reactive	
CCCN1N=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](Cl)C1=O	ZINC000587382942	EE	Annotated	Reactive	
CCCN1N=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](Cl)C1=O	ZINC000587382944	EE	Annotated	Reactive	
CCCN1N=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](Cl)C1=O	ZINC000587382946	EE	Annotated	Reactive	
CCOC(=O)/C(=C/N(C)C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587385941	EE	Annotated	Anodyne	
CCOC(=O)/C(=C/N(C)C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587385951	EE	Annotated	Anodyne	
CCOC(=O)/C(=C\N(C)C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587385953	EE	Annotated	Anodyne	
CCOC(=O)/C(=C\N(C)C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587385955	EE	Annotated	Anodyne	
COC(C)(OC)[C@]1(/C=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587386084	EE	Annotated	Anodyne	
COC(C)(OC)[C@@]1(/C=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587386088	EE	Annotated	Anodyne	
CNC(=O)COc1ccccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587387098	EE	Annotated	Anodyne	
CNC(=O)COc1ccccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587387099	EE	Annotated	Anodyne	
COC(=O)/C(=C\N(C)C)[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587387100	EE	Annotated	Anodyne	
COC(=O)/C(=C/N(C)C)[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587387101	EE	Annotated	Anodyne	
COC(=O)/C(=C/N(C)C)[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587387102	EE	Annotated	Anodyne	
COC(=O)/C(=C\N(C)C)[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587387103	EE	Annotated	Anodyne	
CNC(=O)COc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	ZINC000587387438	EE	Annotated	Anodyne	
CNC(=O)COc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	ZINC000587387440	EE	Annotated	Anodyne	
CNC(=O)COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	ZINC000587387602	EE	Annotated	Anodyne	
CNC(=O)COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	ZINC000587387603	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCNC(=O)C1CCOCC1)O2	ZINC000587387667	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCNC(=O)C1CCOCC1)O2	ZINC000587387668	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N(C)CCO)nc1)O2	ZINC000587388063	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N(C)CCO)nc1)O2	ZINC000587388064	EE	Annotated	Anodyne	
CNC[C@@]1(c2ccc(O)c(O)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587388291	EE	Annotated	Clean	
CNC[C@]1(c2ccc(O)c(O)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587388292	EE	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(O)c(C(N)=O)c1)O2	ZINC000587388387	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(O)c(C(N)=O)c1)O2	ZINC000587388391	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC(N)=O)cc1)O2	ZINC000587388534	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCC(N)=O)cc1)O2	ZINC000587388535	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCC(N)=O)O2	ZINC000587388627	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCC(N)=O)O2	ZINC000587388628	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(c1ccc([N+](=O)[O-])cc1)O2	ZINC000587388691	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(c1ccc([N+](=O)[O-])cc1)O2	ZINC000587388692	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCC(N)=O)cc1)O2	ZINC000587388862	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCC(N)=O)cc1)O2	ZINC000587388863	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)Nc1cc(C)on1)O2	ZINC000587389033	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)Nc1cc(C)on1)O2	ZINC000587389042	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)Nc1ncccn1)O2	ZINC000587389106	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)Nc1ncccn1)O2	ZINC000587389112	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)Nc1nccc(C)n1)O2	ZINC000587389120	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)Nc1nccc(C)n1)O2	ZINC000587389121	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C)nc1-c1cnn(C)c1)O2	ZINC000587389467	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)nc1-c1cnn(C)c1)O2	ZINC000587389483	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(c2cncn2C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587389498	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1OCC(N)=O)O2	ZINC000587389517	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1OCC(N)=O)O2	ZINC000587389518	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2cncn2C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587389522	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(c2cnn(CC)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587389530	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2cnn(CC)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587389531	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000587389895	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000587389907	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(-n3cnnn3)c1)O2	ZINC000587389954	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(-n3cnnn3)c1)O2	ZINC000587389964	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-n3cnnn3)cc1)O2	ZINC000587390253	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-n3cnnn3)cc1)O2	ZINC000587390254	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(c2cnn(C)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587390284	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2cnn(C)c2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587390285	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)nn(CC(=O)O)c1C)O2	ZINC000587390865	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)nn(CC(=O)O)c1C)O2	ZINC000587390869	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c([N+](=O)[O-])cccc21	ZINC000587390946	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c([N+](=O)[O-])cccc21	ZINC000587390947	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1cnn(C(C)(C)C)c1)O2	ZINC000587391048	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1cnn(C(C)(C)C)c1)O2	ZINC000587391049	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CN1C(=O)c3ccccc3C1=O)O2	ZINC000587391145	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CN1C(=O)c3ccccc3C1=O)O2	ZINC000587391150	EE	Annotated	Anodyne	
CCOC(=O)c1nn(C)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587391197	EE	Annotated	Anodyne	
CCOC(=O)c1nn(C)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587391199	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccn(C)n1)O2	ZINC000587391422	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccn(C)n1)O2	ZINC000587391427	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1ccn(C)n1)O2	ZINC000587391429	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1ccn(C)n1)O2	ZINC000587391430	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1cnn(C)c1)O2	ZINC000587391560	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1cnn(C)c1)O2	ZINC000587391569	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(Cc3cccnc3)nn1)O2	ZINC000587391607	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(Cc3cccnc3)nn1)O2	ZINC000587391610	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1cnn(C)c1)O2	ZINC000587391616	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1cnn(C)c1)O2	ZINC000587391618	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1cnn(C)c1)O2	ZINC000587391621	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1cnn(C)c1)O2	ZINC000587391623	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cn1nc([N+](=O)[O-])cc1C)O2	ZINC000587391707	EE	Annotated	Bother	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cn1nc([N+](=O)[O-])cc1C)O2	ZINC000587391710	EE	Annotated	Bother	
CCOC(=O)C[C@@]1(c2nccn2C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587391991	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2nccn2C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587391992	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccnn1C)O2	ZINC000587392108	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccnn1C)O2	ZINC000587392111	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1ccnn1C)O2	ZINC000587392113	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1ccnn1C)O2	ZINC000587392115	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCC(N)=O)c1)O2	ZINC000587392131	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCC(N)=O)c1)O2	ZINC000587392134	EE	Annotated	Anodyne	
CCOC(=O)Cn1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1	ZINC000587392667	EE	Annotated	Anodyne	
CCOC(=O)Cn1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1	ZINC000587392668	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(-c3cnn(C)c3)nc1)O2	ZINC000587392698	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(-c3cnn(C)c3)nc1)O2	ZINC000587392699	EE	Annotated	Anodyne	
COCCN1C(=O)C[C@@]2(C=C1C)CC(=O)c1cc(C)cc(N)c1O2	ZINC000587392925	EE	Annotated	Anodyne	
COCCN1C(=O)C[C@]2(C=C1C)CC(=O)c1cc(C)cc(N)c1O2	ZINC000587392926	EE	Annotated	Anodyne	
COC(=O)CCn1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1	ZINC000587393207	EE	Annotated	Anodyne	
COC(=O)CCn1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1	ZINC000587393208	EE	Annotated	Anodyne	
CC(=O)OCCn1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1	ZINC000587393217	EE	Annotated	Anodyne	
CC(=O)OCCn1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1	ZINC000587393219	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(c2ccn(C)n2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393232	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2ccn(C)n2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393233	EE	Annotated	Anodyne	
CCOC(=O)CCN1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2	ZINC000587393396	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(c2ccccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393480	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2ccccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393481	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2ccccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393656	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2ccccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393657	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2ccncc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393856	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2ccncc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587393857	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587394110	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587394111	EE	Annotated	Anodyne	
COC(=O)[C@@H](C)[C@@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587394120	EE	Annotated	Anodyne	
COC(=O)[C@H](C)[C@@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587394121	EE	Annotated	Anodyne	
COC(=O)[C@H](C)[C@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587394124	EE	Annotated	Anodyne	
COC(=O)[C@@H](C)[C@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587394126	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCn3nc(C(=O)O)cc31)O2	ZINC000587394429	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCn3nc(C(=O)O)cc31)O2	ZINC000587394430	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C3CCN(C)CC3)CC1)O2	ZINC000587395466	EE	Annotated	Anodyne	
COC(=O)CCCN1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2	ZINC000587395500	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2cccnc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587395580	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2cccnc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587395581	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1c[nH]c3ncccc13)O2	ZINC000587395709	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1c[nH]c3ncccc13)O2	ZINC000587395710	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(c2cccnc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587395858	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2cccnc2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587395860	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CN(CC)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587396425	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(CC)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587396428	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CN(CC)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587396431	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CN(CC)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587396432	EE	Annotated	Anodyne	
CCOC(=O)N1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](OC)C1	ZINC000587396932	EE	Annotated	Anodyne	
CCOC(=O)N1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](OC)C1	ZINC000587396933	EE	Annotated	Anodyne	
CCOC(=O)N1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](OC)C1	ZINC000587396934	EE	Annotated	Anodyne	
CCOC(=O)N1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](OC)C1	ZINC000587396935	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(CN2CCCC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587396936	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(CN2CCCC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587396937	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CN1C(=O)COc3ccccc31)O2	ZINC000587397393	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CN1C(=O)COc3ccccc31)O2	ZINC000587397394	EE	Annotated	Anodyne	
CCOC(=O)C[C@@H](C(=O)OCC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397632	EE	Annotated	Anodyne	
CCOC(=O)C[C@@H](C(=O)OCC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397641	EE	Annotated	Anodyne	
CCOC(=O)C[C@H](C(=O)OCC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397644	EE	Annotated	Anodyne	
CCOC(=O)C[C@H](C(=O)OCC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397646	EE	Annotated	Anodyne	
COC(=O)CC[C@@H](C(=O)OC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397700	EE	Annotated	Anodyne	
COC(=O)CC[C@H](C(=O)OC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397703	EE	Annotated	Anodyne	
COC(=O)CC[C@@H](C(=O)OC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397706	EE	Annotated	Anodyne	
COC(=O)CC[C@H](C(=O)OC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587397708	EE	Annotated	Anodyne	
CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587398123	EE	Annotated	Anodyne	
CCOC(=O)[C@@](C)(OC(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587398124	EE	Annotated	Anodyne	
CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587398125	EE	Annotated	Anodyne	
CCOC(=O)[C@@](C)(OC(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587398126	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)O2	ZINC000587398920	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)n(C)c(=O)n3C)O2	ZINC000587398922	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587399174	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587399176	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587399177	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2	ZINC000587399178	EE	Annotated	Anodyne	
CCOC(=O)CC[C@]1(CCC(=O)O)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399520	EE	Annotated	Anodyne	
CCOC(=O)CC[C@@]1(CCC(=O)O)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399524	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(C)(C)CN1CCN(C)CC1)O2	ZINC000587399661	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C(C)(C)CN1CCN(C)CC1)O2	ZINC000587399662	EE	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399767	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CC(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399771	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CC(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399772	EE	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399773	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CC(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399775	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CC(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399779	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399795	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587399797	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C)[C@@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400104	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C)[C@@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400105	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C)[C@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400106	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C)[C@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400107	EE	Annotated	Anodyne	
CCOC(=O)C(C(=O)OCC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400216	EE	Annotated	Anodyne	
CCOC(=O)C(C(=O)OCC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400219	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c(C(=O)O)cccc21	ZINC000587400336	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(C(=O)O)cccc21	ZINC000587400338	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(C(=O)O)cc21	ZINC000587400714	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccc(C(=O)O)cc21	ZINC000587400715	EE	Annotated	Anodyne	
CCOC(=O)CC[C@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400836	EE	Annotated	Anodyne	
CCOC(=O)CC[C@@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587400837	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1)C(C)=O	ZINC000587400860	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1)C(C)=O	ZINC000587400861	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1)C(C)=O	ZINC000587400862	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1)C(C)=O	ZINC000587400863	EE	Annotated	Anodyne	
CC(=O)N1C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	ZINC000587401034	EE	Annotated	Anodyne	
CC(=O)N1C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	ZINC000587401047	EE	Annotated	Anodyne	
CCOC(=O)CC1(CC(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587401250	EE	Annotated	Anodyne	
C#CCN1C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	ZINC000587401627	EE	Annotated	Mild	
C#CCN1C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	ZINC000587401628	EE	Annotated	Mild	
CCOC(=O)C(=O)C[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587401772	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587401774	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(N(C)C)ccc21	ZINC000587401950	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cc(N(C)C)ccc21	ZINC000587401951	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cc(C(=O)O)ccc21	ZINC000587402320	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(C(=O)O)ccc21	ZINC000587402321	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(n1)NC(=O)CO3)O2	ZINC000587402571	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(n1)NC(=O)CO3)O2	ZINC000587402576	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(O)cc1)(C(=O)O)O2	ZINC000587403541	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(O)cc1)(C(=O)O)O2	ZINC000587403542	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(O)c(O)c1)(C(=O)O)O2	ZINC000587403761	EE	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(O)c(O)c1)(C(=O)O)O2	ZINC000587403787	EE	Annotated	Clean	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)[C@H](C(=O)O)[C@@H](C(=O)O)C1)O2	ZINC000587403898	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)[C@@H](C(=O)O)[C@H](C(=O)O)C1)O2	ZINC000587403899	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)O)C1)O2	ZINC000587403900	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)[C@@H](C(=O)O)[C@@H](C(=O)O)C1)O2	ZINC000587403901	EE	Annotated	Anodyne	
COC(=O)CC1(O)CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2	ZINC000587404418	EE	Annotated	Anodyne	
CCc1ccc([C@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	ZINC000587404429	EE	Annotated	Anodyne	
CCc1ccc([C@@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	ZINC000587404430	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@]2(C(=O)O)CC[C@H]1C2(C)C	ZINC000587406032	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@]2(C(=O)O)CC[C@H]1C2(C)C	ZINC000587406033	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)Oc3cc(O)ccc31)O2	ZINC000587407395	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)Oc3cc(O)ccc31)O2	ZINC000587407397	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(c1ccc3c(c1)OCCO3)O2	ZINC000587407443	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(c1ccc3c(c1)OCCO3)O2	ZINC000587407446	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(S(C)(=O)=O)ccc1O)O2	ZINC000587407602	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(S(C)(=O)=O)ccc1O)O2	ZINC000587407605	EE	Annotated	Anodyne	
COP(=O)(OC)C(=[N+]=[N-])[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587407846	EE	Annotated	Clean	
COP(=O)(OC)C(=[N+]=[N-])[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587407857	EE	Annotated	Clean	
CNS(=O)(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	ZINC000587408316	EE	Annotated	Anodyne	
CNS(=O)(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	ZINC000587408325	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)CC1(O2)[C@H]2COC[C@H]1CC(C(=O)O)C2	ZINC000587408411	EE	Annotated	Anodyne	
CNc1nc(SC)ncc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587408694	EE	Annotated	Anodyne	
CNc1nc(SC)ncc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	ZINC000587408696	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1ccccc1)O2	ZINC000587408759	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1ccccc1)O2	ZINC000587408760	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1ccccc1C(=O)O)O2	ZINC000587408997	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1ccccc1C(=O)O)O2	ZINC000587408998	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H]2CC[C@@]1(C(=O)O)C2(C)C	ZINC000587409003	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H]2CC[C@@]1(C(=O)O)C2(C)C	ZINC000587409004	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC(=O)C(=O)O)(c1ccccc1)O2	ZINC000587409450	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(=O)C(=O)O)(c1ccccc1)O2	ZINC000587409451	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(C)(=O)=O)nc1)O2	ZINC000587409746	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42	ZINC000587409881	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42	ZINC000587409882	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42	ZINC000587409883	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42	ZINC000587409884	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(C)(=O)=O)nc1)O2	ZINC000587409927	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(N)(=O)=O)cc1)O2	ZINC000587409944	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(N)(=O)=O)cc1)O2	ZINC000587409945	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(N)(=O)=O)c1)O2	ZINC000587409998	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(N)(=O)=O)c1)O2	ZINC000587409999	EE	Annotated	Anodyne	
CSc1ncc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(N)n1	ZINC000587410470	EE	Annotated	Anodyne	
CSc1ncc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(N)n1	ZINC000587410471	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(S(C)(=O)=O)c(C)c1)O2	ZINC000587410719	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(S(C)(=O)=O)c(C)c1)O2	ZINC000587410722	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(C(C)(C)C)O2	ZINC000587410749	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(C(C)(C)C)O2	ZINC000587410752	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CS(=O)(=O)Oc3ccccc31)O2	ZINC000587410819	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CS(=O)(=O)Oc3ccccc31)O2	ZINC000587410822	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	ZINC000587411427	EE	Annotated	Anodyne	
CNS(=O)(=O)c1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	ZINC000587411429	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@H]2CCCO2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411474	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@@H]2CCCO2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411475	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@H]2CCCO2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411476	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@@H]2CCCO2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411477	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@H]2CCOC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411488	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@@H]2CCOC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411489	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@H]2CCOC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411490	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@@H]2CCOC2)CC(=O)c2cc(C)cc(N)c2O1	ZINC000587411491	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CS(=O)(=O)c3ccccc31)O2	ZINC000587411745	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CS(=O)(=O)c3ccccc31)O2	ZINC000587411746	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc3ccccc3o1)(C(O)O)O2	ZINC000587411857	EE	Annotated	Anodyne	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc3ccccc3o1)(C(O)O)O2	ZINC000587411858	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(C(=O)CBr)[C@@H](C2)C3=O	ZINC000587414743	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](C)(C(=O)CBr)[C@@H](C2)C3=O	ZINC000587414751	EE	Annotated	Reactive	
CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C(OCC(=O)O)=CO1	ZINC000587415078	EE	Annotated	Anodyne	
CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C(OCC(=O)O)=CO1	ZINC000587415079	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CBr)(C(C)=O)[C@@H](C2)C3=O	ZINC000587415549	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CBr)(C(C)=O)[C@@H](C2)C3=O	ZINC000587415551	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(CCOC[C@@H]1Br)[C@@H](C2)C3=O	ZINC000587416690	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(CCOC[C@H]1Br)[C@@H](C2)C3=O	ZINC000587416691	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(CCOC[C@H]1Br)[C@@H](C2)C3=O	ZINC000587416692	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(CCOC[C@@H]1Br)[C@@H](C2)C3=O	ZINC000587416693	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](/C=C/N1CCOCC1)(CCl)[C@@H](C2)C3=O	ZINC000587417083	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](/C=C\N1CCOCC1)(CCl)[C@@H](C2)C3=O	ZINC000587417087	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](/C=C/N1CCOCC1)(CCl)[C@@H](C2)C3=O	ZINC000587417089	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](/C=C\N1CCOCC1)(CCl)[C@@H](C2)C3=O	ZINC000587417090	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](CCl)(/C(C#N)=C/N(C)C)[C@@H](C2)C3=O	ZINC000587417768	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CCl)(/C(C#N)=C/N(C)C)[C@@H](C2)C3=O	ZINC000587417769	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CCl)(/C(C#N)=C\N(C)C)[C@@H](C2)C3=O	ZINC000587417770	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](CCl)(/C(C#N)=C\N(C)C)[C@@H](C2)C3=O	ZINC000587417771	EE	Annotated	Reactive	
CCOC(=O)C(F)(F)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587418160	EE	Annotated	Anodyne	
CCOC(=O)C(F)(F)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587418168	EE	Annotated	Anodyne	
COC(=O)[C@@H](Cl)[C@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587418823	EE	Annotated	Reactive	
COC(=O)[C@@H](Cl)[C@@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587418834	EE	Annotated	Reactive	
COC(=O)[C@H](Cl)[C@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587418836	EE	Annotated	Reactive	
COC(=O)[C@H](Cl)[C@@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587418838	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](C)(c1nc(Cl)cnc1N)[C@@H](C2)C3=O	ZINC000587419262	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1nc(Cl)cnc1N)[C@@H](C2)C3=O	ZINC000587419265	EE	Annotated	Anodyne	
CNc1nc(Cl)ncc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587419430	EE	Annotated	Anodyne	
CNc1nc(Cl)ncc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587419442	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1c(Cl)n[nH]c1C(=O)O)[C@@H](C2)C3=O	ZINC000587420939	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)n[nH]c1C(=O)O)[C@@H](C2)C3=O	ZINC000587420951	EE	Annotated	Anodyne	
CC[C@]1(C(F)(F)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587421262	EE	Annotated	Anodyne	
CC[C@@]1(C(F)(F)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587421263	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587421337	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587421340	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C=NN(C(C)C)C(=O)[C@H]1Cl)[C@@H](C2)C3=O	ZINC000587422182	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@]1(C=NN(C(C)C)C(=O)[C@@H]1Cl)[C@@H](C2)C3=O	ZINC000587422185	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(C=NN(C(C)C)C(=O)[C@H]1Cl)[C@@H](C2)C3=O	ZINC000587422187	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@]1(C=NN(C(C)C)C(=O)[C@@H]1Cl)[C@@H](C2)C3=O	ZINC000587422189	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(C(O)O)[C@@H](C2)C3=O	ZINC000587422238	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(C(O)O)[C@@H](C2)C3=O	ZINC000587422239	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](c1cccc(Cl)c1)(C(O)O)[C@@H](C2)C3=O	ZINC000587422320	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](c1cccc(Cl)c1)(C(O)O)[C@@H](C2)C3=O	ZINC000587422322	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C(N)=O)co1)[C@@H](C2)C3=O	ZINC000587423242	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C(N)=O)co1)[C@@H](C2)C3=O	ZINC000587423244	EE	Annotated	Reactive	
CCCN1N=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](Cl)C1=O	ZINC000587423304	EE	Annotated	Reactive	
CCCN1N=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](Cl)C1=O	ZINC000587423305	EE	Annotated	Reactive	
CCCN1N=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](Cl)C1=O	ZINC000587423306	EE	Annotated	Reactive	
CCCN1N=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](Cl)C1=O	ZINC000587423307	EE	Annotated	Reactive	
COc1cc2c3c(c1)O[C@](Cn1cncn1)(C1(Cl)CC1)[C@@H](C2)C3=O	ZINC000587423872	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](Cn1cncn1)(C1(Cl)CC1)[C@@H](C2)C3=O	ZINC000587423879	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)N(C)c4ccc(F)cc41)[C@@H](C2)C3=O	ZINC000587426257	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)c4ccc(F)cc41)[C@@H](C2)C3=O	ZINC000587426258	EE	Annotated	Anodyne	
CNC[C@@]1(c2ccc(O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587426605	EE	Annotated	Anodyne	
CNC[C@]1(c2ccc(O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587426607	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(F)ccc41)[C@@H](C2)C3=O	ZINC000587427078	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(F)ccc41)[C@@H](C2)C3=O	ZINC000587427095	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCCC(=O)/C1=C/N(C)C)[C@@H](C2)C3=O	ZINC000587427253	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@]1(CCCC(=O)/C1=C\N(C)C)[C@@H](C2)C3=O	ZINC000587427256	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@@]1(CCCC(=O)/C1=C\N(C)C)[C@@H](C2)C3=O	ZINC000587427257	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@]1(CCCC(=O)/C1=C/N(C)C)[C@@H](C2)C3=O	ZINC000587427259	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@H](c1ccc(N(C)CCO)nc1)[C@@H](C2)C3=O	ZINC000587427723	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccc(N(C)CCO)nc1)[C@@H](C2)C3=O	ZINC000587427731	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1cnccn1)[C@@H](C2)C3=O	ZINC000587427868	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1cnccn1)[C@@H](C2)C3=O	ZINC000587427870	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C#N)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587428356	EE	Annotated	Mild	
CCOC(=O)[C@@H](C#N)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587428359	EE	Annotated	Mild	
CCOC(=O)[C@H](C#N)[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587428361	EE	Annotated	Mild	
CCOC(=O)[C@@H](C#N)[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587428362	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@H](c1cnc(C)nc1N(C)C)[C@@H](C2)C3=O	ZINC000587428594	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc(C)nc1N(C)C)[C@@H](C2)C3=O	ZINC000587428595	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cc(C)nc(N(C)C)n1)[C@@H](C2)C3=O	ZINC000587428864	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cc(C)nc(N(C)C)n1)[C@@H](C2)C3=O	ZINC000587428865	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCC[C@H]1CC(=O)N(C)C)[C@@H](C2)C3=O	ZINC000587429138	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCC[C@H]1CC(=O)N(C)C)[C@@H](C2)C3=O	ZINC000587429140	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCC[C@@H]1CC(=O)N(C)C)[C@@H](C2)C3=O	ZINC000587429141	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1CC(=O)N(C)C)[C@@H](C2)C3=O	ZINC000587429143	EE	Annotated	Anodyne	
CCCNc1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1	ZINC000587429199	EE	Annotated	Anodyne	
CCCNc1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1	ZINC000587429200	EE	Annotated	Anodyne	
CCOC(=O)/C(=C\N(C)C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587429221	EE	Annotated	Anodyne	
CCOC(=O)/C(=C\N(C)C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587429222	EE	Annotated	Anodyne	
CCOC(=O)/C(=C/N(C)C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587429223	EE	Annotated	Anodyne	
CCOC(=O)/C(=C/N(C)C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587429224	EE	Annotated	Anodyne	
COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C	ZINC000587429268	EE	Annotated	Anodyne	
COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C	ZINC000587429269	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)N(C)c4cc(F)ccc41)[C@@H](C2)C3=O	ZINC000587429279	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)c4cc(F)ccc41)[C@@H](C2)C3=O	ZINC000587429281	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(F)cccc41)[C@@H](C2)C3=O	ZINC000587429329	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(F)cccc41)[C@@H](C2)C3=O	ZINC000587429330	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cccc(F)c41)[C@@H](C2)C3=O	ZINC000587429802	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cccc(F)c41)[C@@H](C2)C3=O	ZINC000587429807	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(F)cc41)[C@@H](C2)C3=O	ZINC000587430216	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(F)cc41)[C@@H](C2)C3=O	ZINC000587430218	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(Cn1ccc([N+](=O)[O-])n1)[C@@H](C2)C3=O	ZINC000587430279	EE	Annotated	Bother	
COc1cc2c3c(c1)O[C@@](C)(Cn1ccc([N+](=O)[O-])n1)[C@@H](C2)C3=O	ZINC000587430287	EE	Annotated	Bother	
CCOC(=O)c1nn(C)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587430429	EE	Annotated	Anodyne	
CCOC(=O)c1nn(C)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587430430	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(C(C)(OC)OC)[C@@H](C2)C3=O	ZINC000587430545	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(C(C)(OC)OC)[C@@H](C2)C3=O	ZINC000587430547	EE	Annotated	Anodyne	
COC(=O)c1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C	ZINC000587430603	EE	Annotated	Anodyne	
COC(=O)c1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C	ZINC000587430605	EE	Annotated	Anodyne	
COC(=O)Cn1cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587430660	EE	Annotated	Anodyne	
COC(=O)Cn1cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587430661	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(Cn1cc([N+](=O)[O-])cn1)[C@@H](C2)C3=O	ZINC000587430677	EE	Annotated	Bother	
COc1cc2c3c(c1)O[C@@](C)(Cn1cc([N+](=O)[O-])cn1)[C@@H](C2)C3=O	ZINC000587430678	EE	Annotated	Bother	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1ccn(C)n1)[C@@H](C2)C3=O	ZINC000587430787	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C\N(C)C)(c1ccn(C)n1)[C@@H](C2)C3=O	ZINC000587430789	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C\N(C)C)(c1ccn(C)n1)[C@@H](C2)C3=O	ZINC000587430790	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1ccn(C)n1)[C@@H](C2)C3=O	ZINC000587430791	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587430811	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587430812	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C\N(C)C)(c1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587430813	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C\N(C)C)(c1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587430814	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1c[nH]nc1-c1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587430815	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1c[nH]nc1-c1cnn(C)c1)[C@@H](C2)C3=O	ZINC000587430822	EE	Annotated	Anodyne	
C=CCN(C[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3)C(=O)OCC	ZINC000587431042	EE	Annotated	Mild	
C=CCN(C[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3)C(=O)OCC	ZINC000587431044	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@@](CNC(C)=O)(c1ccccc1)[C@@H](C2)C3=O	ZINC000587431056	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CNC(C)=O)(c1ccccc1)[C@@H](C2)C3=O	ZINC000587431057	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1c(C(C)=O)cnn1C)[C@@H](C2)C3=O	ZINC000587431234	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1c(C(C)=O)cnn1C)[C@@H](C2)C3=O	ZINC000587431239	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1c(C)nn(C)c1N(C)C)[C@@H](C2)C3=O	ZINC000587431378	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1c(C)nn(C)c1N(C)C)[C@@H](C2)C3=O	ZINC000587431383	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cc(C(=O)O)n(C)c1)[C@@H](C2)C3=O	ZINC000587431455	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cc(C(=O)O)n(C)c1)[C@@H](C2)C3=O	ZINC000587431459	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(CC(=O)Nc1ncccn1)[C@@H](C2)C3=O	ZINC000587431569	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(CC(=O)Nc1ncccn1)[C@@H](C2)C3=O	ZINC000587431570	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(Cn1nc([N+](=O)[O-])cc1C)[C@@H](C2)C3=O	ZINC000587431647	EE	Annotated	Bother	
COc1cc2c3c(c1)O[C@](C)(Cn1nc([N+](=O)[O-])cc1C)[C@@H](C2)C3=O	ZINC000587431650	EE	Annotated	Bother	
COc1cc2c3c(c1)O[C@H](c1cnc(-c4cnn(C)c4)nc1)[C@@H](C2)C3=O	ZINC000587432151	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc(-c4cnn(C)c4)nc1)[C@@H](C2)C3=O	ZINC000587432152	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587432419	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587432420	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cnn(C)c1C(C)=O)[C@@H](C2)C3=O	ZINC000587432482	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cnn(C)c1C(C)=O)[C@@H](C2)C3=O	ZINC000587432483	EE	Annotated	Anodyne	
COCCCn1nccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587432484	EE	Annotated	Anodyne	
COCCCn1nccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587432485	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cnn(-c4cnccn4)c1)[C@@H](C2)C3=O	ZINC000587432757	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnn(-c4cnccn4)c1)[C@@H](C2)C3=O	ZINC000587432761	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cccc(OCC(N)=O)c1)[C@@H](C2)C3=O	ZINC000587432927	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCC(N)=O)c1)[C@@H](C2)C3=O	ZINC000587432928	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1ccnn1C)[C@@H](C2)C3=O	ZINC000587433203	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](/C=C\N(C)C)(c1ccnn1C)[C@@H](C2)C3=O	ZINC000587433204	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C\N(C)C)(c1ccnn1C)[C@@H](C2)C3=O	ZINC000587433205	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1ccnn1C)[C@@H](C2)C3=O	ZINC000587433206	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccnn1-c1ncccn1)[C@@H](C2)C3=O	ZINC000587433411	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccnn1-c1ncccn1)[C@@H](C2)C3=O	ZINC000587433412	EE	Annotated	Anodyne	
CCc1nn(C)c(OC)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587433588	EE	Annotated	Anodyne	
CCc1nn(C)c(OC)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587433590	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccccc1OCC(N)=O)[C@@H](C2)C3=O	ZINC000587433824	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccccc1OCC(N)=O)[C@@H](C2)C3=O	ZINC000587433825	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC(N)=O)cc1)[C@@H](C2)C3=O	ZINC000587433995	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(N)=O)cc1)[C@@H](C2)C3=O	ZINC000587433996	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1([C@H]4CC[C@H]1CC(C(N)=O)C4)[C@@H](C2)C3=O	ZINC000587434000	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(O)c(C(N)=O)c1)[C@@H](C2)C3=O	ZINC000587434009	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(O)c(C(N)=O)c1)[C@@H](C2)C3=O	ZINC000587434010	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cc(O)c4oc(N)nc4c1)[C@@H](C2)C3=O	ZINC000587434084	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cc(O)c4oc(N)nc4c1)[C@@H](C2)C3=O	ZINC000587434085	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1nc(OC)ccc1[N+](=O)[O-])[C@@H](C2)C3=O	ZINC000587434350	EE	Annotated	Bother	
COc1cc2c3c(c1)O[C@@H](c1nc(OC)ccc1[N+](=O)[O-])[C@@H](C2)C3=O	ZINC000587434352	EE	Annotated	Bother	
CCNC(=O)N1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587435357	EE	Annotated	Anodyne	
CCOC(=O)N1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587435359	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(Cc1cc(OC)ncn1)[C@@H](C2)C3=O	ZINC000587435507	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(Cc1cc(OC)ncn1)[C@@H](C2)C3=O	ZINC000587435512	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cnc4ncnn4c1C)[C@@H](C2)C3=O	ZINC000587435575	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cnc4ncnn4c1C)[C@@H](C2)C3=O	ZINC000587435580	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O	ZINC000587435665	EE	Annotated	Anodyne	
COC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc1	ZINC000587435712	EE	Annotated	Anodyne	
COC(=O)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc1	ZINC000587435713	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCCc4c1ccc(=O)n4C)[C@@H](C2)C3=O	ZINC000587435769	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCCc4c1ccc(=O)n4C)[C@@H](C2)C3=O	ZINC000587435771	EE	Annotated	Anodyne	
COC(=O)c1ncccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587435835	EE	Annotated	Anodyne	
COC(=O)c1ncccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587435838	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436026	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436027	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cnc4nncn4c1C)[C@@H](C2)C3=O	ZINC000587436104	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cnc4nncn4c1C)[C@@H](C2)C3=O	ZINC000587436106	EE	Annotated	Anodyne	
CCOC(=O)c1coc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	ZINC000587436114	EE	Annotated	Anodyne	
CCOC(=O)c1coc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	ZINC000587436117	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cc4c(cn1)OCCO4)[C@@H](C2)C3=O	ZINC000587436141	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cc4c(cn1)OCCO4)[C@@H](C2)C3=O	ZINC000587436142	EE	Annotated	Anodyne	
COC(=O)c1noc(C)c1[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436185	EE	Annotated	Anodyne	
COC(=O)c1noc(C)c1[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436186	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(C(=O)O)n1)[C@@H](C2)C3=O	ZINC000587436287	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cccc(C(=O)O)n1)[C@@H](C2)C3=O	ZINC000587436288	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(c2cccnc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436355	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2cccnc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436356	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2ccncc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436359	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2ccncc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436360	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2cccnc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436377	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2cccnc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587436378	EE	Annotated	Anodyne	
COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccn1	ZINC000587436396	EE	Annotated	Anodyne	
COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccn1	ZINC000587436397	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cccnc1C(=O)O)[C@@H](C2)C3=O	ZINC000587436405	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cccnc1C(=O)O)[C@@H](C2)C3=O	ZINC000587436406	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](Cn1c(=O)oc4ccccc41)[C@@H](C2)C3=O	ZINC000587436433	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](Cn1c(=O)oc4ccccc41)[C@@H](C2)C3=O	ZINC000587436434	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(C(=O)O)nc1)[C@@H](C2)C3=O	ZINC000587436457	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(C(=O)O)nc1)[C@@H](C2)C3=O	ZINC000587436458	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCCn4nc(C(=O)O)cc41)[C@@H](C2)C3=O	ZINC000587436571	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCCn4nc(C(=O)O)cc41)[C@@H](C2)C3=O	ZINC000587436572	EE	Annotated	Anodyne	
COC(=O)c1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	ZINC000587436597	EE	Annotated	Anodyne	
COC(=O)c1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	ZINC000587436598	EE	Annotated	Anodyne	
C#CCN1C(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21	ZINC000587436632	EE	Annotated	Mild	
C#CCN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21	ZINC000587436633	EE	Annotated	Mild	
COCCc1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1	ZINC000587436824	EE	Annotated	Anodyne	
COCCc1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1	ZINC000587436826	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc4c(C#N)cnn4c1)[C@@H](C2)C3=O	ZINC000587436832	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@H](c1cnc4c(C#N)cnn4c1)[C@@H](C2)C3=O	ZINC000587436834	EE	Annotated	Mild	
COC(=O)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1	ZINC000587436916	EE	Annotated	Anodyne	
COC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1	ZINC000587436917	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(C(C)=O)c4ccccc41)[C@@H](C2)C3=O	ZINC000587437252	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)N(C(C)=O)c4ccccc41)[C@@H](C2)C3=O	ZINC000587437253	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)OCCO4)[C@@H](C2)C3=O	ZINC000587437329	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)OCCO4)[C@@H](C2)C3=O	ZINC000587437330	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587437390	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587437392	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cccc(-n4cnnn4)c1)[C@@H](C2)C3=O	ZINC000587437607	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(-n4cnnn4)c1)[C@@H](C2)C3=O	ZINC000587437608	EE	Annotated	Anodyne	
CCOC(=O)[C@@]1(c2ccc[nH]2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587437769	EE	Annotated	Anodyne	
CCOC(=O)[C@]1(c2ccc[nH]2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587437771	EE	Annotated	Anodyne	
CCOC(=O)c1[nH]cnc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587437799	EE	Annotated	Anodyne	
CCOC(=O)c1[nH]cnc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587437802	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCC4(CC1)CNC(=O)C4)[C@@H](C2)C3=O	ZINC000587437942	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccc(C(=O)N(C)C)[nH]1)[C@@H](C2)C3=O	ZINC000587438000	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccc(C(=O)N(C)C)[nH]1)[C@@H](C2)C3=O	ZINC000587438001	EE	Annotated	Anodyne	
COC(=O)c1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1	ZINC000587438020	EE	Annotated	Anodyne	
COC(=O)c1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1	ZINC000587438021	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cccc(OC)c41)[C@@H](C2)C3=O	ZINC000587438119	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cccc(OC)c41)[C@@H](C2)C3=O	ZINC000587438122	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4nn[nH]n4)cc1)[C@@H](C2)C3=O	ZINC000587438187	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4nn[nH]n4)cc1)[C@@H](C2)C3=O	ZINC000587438193	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(C#N)ccc41)[C@@H](C2)C3=O	ZINC000587438232	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(C#N)ccc41)[C@@H](C2)C3=O	ZINC000587438240	EE	Annotated	Mild	
CCOC(=O)c1c[nH]nc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587438362	EE	Annotated	Anodyne	
CCOC(=O)c1c[nH]nc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587438364	EE	Annotated	Anodyne	
CCOC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]n1	ZINC000587438417	EE	Annotated	Anodyne	
CCOC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]n1	ZINC000587438420	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C=C(C)N(C4CC4)C(=O)C1)[C@@H](C2)C3=O	ZINC000587438509	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C=C(C)N(C4CC4)C(=O)C1)[C@@H](C2)C3=O	ZINC000587438514	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CC)[C@@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587438790	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CC)[C@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587438795	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CC)[C@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587438798	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CC)[C@@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587438800	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCN(c4ncccn4)CC1)[C@@H](C2)C3=O	ZINC000587438935	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCN(C(=O)C(C)C)CC1)[C@@H](C2)C3=O	ZINC000587439088	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cn(Cc4cccnc4)nn1)[C@@H](C2)C3=O	ZINC000587439567	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cn(Cc4cccnc4)nn1)[C@@H](C2)C3=O	ZINC000587439571	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587439787	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587439788	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1ccc(-n4cnnn4)cc1)[C@@H](C2)C3=O	ZINC000587439910	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(-n4cnnn4)cc1)[C@@H](C2)C3=O	ZINC000587439911	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587439939	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587439944	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587439947	EE	Annotated	Anodyne	
CCOC(=O)C(=O)[C@@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587439951	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@@H]2[C@H]1CC[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587439961	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H]2CC[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@H]21	ZINC000587439964	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@H]21	ZINC000587439967	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587439971	EE	Annotated	Anodyne	
COc1ccc2c(c1)NC(=O)[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587440011	EE	Annotated	Anodyne	
COc1ccc2c(c1)NC(=O)[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587440012	EE	Annotated	Anodyne	
COc1ccc([C@]2(CO)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	ZINC000587440111	EE	Annotated	Anodyne	
COc1ccc([C@@]2(CO)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	ZINC000587440115	EE	Annotated	Anodyne	
CCOC(=O)c1n[nH]cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587440154	EE	Annotated	Anodyne	
CCOC(=O)c1n[nH]cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587440155	EE	Annotated	Anodyne	
CCOC(=O)C1[C@H]2CC3(C[C@H]12)Oc1cc(OC)cc2c1C(=O)[C@H]3C2	ZINC000587440256	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@H]2C[C@]3(C[C@H]21)Oc1cc(OC)cc2c1C(=O)[C@H]3C2	ZINC000587440258	EE	Annotated	Anodyne	
CCOC(=O)C1[C@@H]2CC3(C[C@@H]12)Oc1cc(OC)cc2c1C(=O)[C@H]3C2	ZINC000587440261	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	ZINC000587440335	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	ZINC000587440346	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCN(C(=O)C4CC4)CC1)[C@@H](C2)C3=O	ZINC000587440440	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCC4(CCC(=O)N4)CC1)[C@@H](C2)C3=O	ZINC000587440694	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(OC)cc41)[C@@H](C2)C3=O	ZINC000587440782	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(OC)cc41)[C@@H](C2)C3=O	ZINC000587440785	EE	Annotated	Anodyne	
COC(=O)C(=O)C[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587441721	EE	Annotated	Anodyne	
COC(=O)C(=O)C[C@@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587441726	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(OC)cccc41)[C@@H](C2)C3=O	ZINC000587441929	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(OC)cccc41)[C@@H](C2)C3=O	ZINC000587441930	EE	Annotated	Anodyne	
COc1cc2c3c(c1)OC1(CCC(N4CCOCC4)CC1)[C@@H](C2)C3=O	ZINC000587442231	EE	Annotated	Anodyne	
COc1ccc([C@@]2(C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	ZINC000587442281	EE	Annotated	Anodyne	
COc1ccc([C@]2(C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	ZINC000587442283	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cccc(-c4nn[nH]n4)c1)[C@@H](C2)C3=O	ZINC000587442509	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cccc(-c4nn[nH]n4)c1)[C@@H](C2)C3=O	ZINC000587442510	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CCOC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587442579	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CCOC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587442580	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CCOC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587442581	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CCOC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587442582	EE	Annotated	Anodyne	
C#Cc1cccc2c1[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)N2	ZINC000587442837	EE	Annotated	Mild	
C#Cc1cccc2c1[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)N2	ZINC000587442838	EE	Annotated	Mild	
CCOC(=O)C(=O)C[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587442978	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587442979	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)C(C)=O	ZINC000587443085	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)C(C)=O	ZINC000587443088	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)C(C)=O	ZINC000587443090	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)C(C)=O	ZINC000587443091	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1(CCOC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587443177	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1(CCOC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587443365	EE	Annotated	Anodyne	
COC1=C[C@@]2(C[C@H](C(=O)O)C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587443396	EE	Annotated	Anodyne	
COC1=C[C@@]2(C[C@@H](C(=O)O)C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587443401	EE	Annotated	Anodyne	
COC1=C[C@]2(C[C@@H](C(=O)O)C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587443404	EE	Annotated	Anodyne	
COC1=C[C@]2(C[C@H](C(=O)O)C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587443406	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CC(C)=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444000	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CC(C)=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444001	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](CC(C)=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444003	EE	Annotated	Anodyne	
CCOC(=O)[C@H](CC(C)=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444004	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444089	EE	Annotated	Anodyne	
CCOC(=O)C(=O)C[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587444092	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](C(C)(C)CN1CCN(C)CC1)[C@@H](C2)C3=O	ZINC000587444460	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](C(C)(C)CN1CCN(C)CC1)[C@@H](C2)C3=O	ZINC000587444461	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](C(C)(C)CN1CCOCC1)[C@@H](C2)C3=O	ZINC000587444858	EE	Annotated	Anodyne	
CCOC1=C(OCC)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O	ZINC000587444859	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@H](C(C)(C)CN1CCOCC1)[C@@H](C2)C3=O	ZINC000587444860	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)OCCN4C)[C@@H](C2)C3=O	ZINC000587444873	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)OCCN4C)[C@@H](C2)C3=O	ZINC000587444874	EE	Annotated	Anodyne	
CCOC1=C(OCC)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O	ZINC000587445061	EE	Annotated	Mild	
COc1cc2c3c(c1)O[C@]1([C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]5[C@@H]1[C@H]7C(=O)[C@H]64)[C@@H](C2)C3=O	ZINC000587446975	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21	ZINC000587446976	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@@H]1[C@@H]5C(=O)[C@@H]42	ZINC000587446977	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21	ZINC000587446978	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1([C@@H]4[C@@H]5C(=O)[C@H]6[C@@H]7C[C@@H]([C@@H]4[C@H]75)[C@H]61)[C@@H](C2)C3=O	ZINC000587446979	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@H]2[C@H]3C(=O)[C@@H]4[C@H]5[C@H]3C[C@H]2[C@H]5[C@H]41	ZINC000587446980	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C(=O)CC(=O)c4ccccc41)[C@@H](C2)C3=O	ZINC000587447030	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C(=O)CC(=O)c4ccccc41)[C@@H](C2)C3=O	ZINC000587447031	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](CS(C)(=O)=O)(C(C)(C)C)[C@@H](C2)C3=O	ZINC000587448389	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](CS(C)(=O)=O)(C(C)(C)C)[C@@H](C2)C3=O	ZINC000587448401	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](Cc1ccc(O)cc1)(C(=O)O)[C@@H](C2)C3=O	ZINC000587448490	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](Cc1ccc(O)cc1)(C(=O)O)[C@@H](C2)C3=O	ZINC000587448491	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@H](c1cnc(SC)nc1N)[C@@H](C2)C3=O	ZINC000587449006	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@H](c1cnc(SC)nc1N)[C@@H](C2)C3=O	ZINC000587449014	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CC(C)(C)CS(=O)(=O)C1)[C@@H](C2)C3=O	ZINC000587449021	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CC(C)(C)CS(=O)(=O)C1)[C@@H](C2)C3=O	ZINC000587449034	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1S(C)(=O)=O)[C@@H](C2)C3=O	ZINC000587449747	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1S(C)(=O)=O)[C@@H](C2)C3=O	ZINC000587449750	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1S(C)(=O)=O)[C@@H](C2)C3=O	ZINC000587449752	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1S(C)(=O)=O)[C@@H](C2)C3=O	ZINC000587449754	EE	Annotated	Anodyne	
COC(=O)CC1(O)CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587450017	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCC[C@H](S(C)(=O)=O)C1)[C@@H](C2)C3=O	ZINC000587450774	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCC[C@H](S(C)(=O)=O)C1)[C@@H](C2)C3=O	ZINC000587450777	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCC[C@@H](S(C)(=O)=O)C1)[C@@H](C2)C3=O	ZINC000587450780	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](S(C)(=O)=O)C1)[C@@H](C2)C3=O	ZINC000587450783	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CC(=O)Oc4cc(O)ccc41)[C@@H](C2)C3=O	ZINC000587451296	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CC(=O)Oc4cc(O)ccc41)[C@@H](C2)C3=O	ZINC000587451302	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CS(=O)(=O)c4ccccc41)[C@@H](C2)C3=O	ZINC000587451639	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CS(=O)(=O)c4ccccc41)[C@@H](C2)C3=O	ZINC000587451640	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(CCc4nc(N)sc4C1)[C@@H](C2)C3=O	ZINC000587451984	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(CCc4nc(N)sc4C1)[C@@H](C2)C3=O	ZINC000587451988	EE	Annotated	Anodyne	
COC(=O)c1cnc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1	ZINC000587452183	EE	Annotated	Anodyne	
COC(=O)c1cnc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1	ZINC000587452192	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1cnc(SC)nc1N)[C@@H](C2)C3=O	ZINC000587452283	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1cnc(SC)nc1N)[C@@H](C2)C3=O	ZINC000587452286	EE	Annotated	Anodyne	
CCc1ccc([C@@]2(C(O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	ZINC000587452462	EE	Annotated	Anodyne	
CCc1ccc([C@]2(C(O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	ZINC000587452463	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(c2ccco2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587452533	EE	Annotated	Anodyne	
COC(=O)C[C@]1(c2ccco2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587452539	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CSC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587453389	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CSC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587453397	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CSC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587453400	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CSC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587453402	EE	Annotated	Anodyne	
COC(=O)c1csc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	ZINC000587453597	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@@H](C2)C3=O	ZINC000587453598	EE	Annotated	Anodyne	
COC(=O)c1csc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	ZINC000587453599	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C(=O)O)(c1ccc(O)cc1)[C@@H](C2)C3=O	ZINC000587453602	EE	Annotated	Anodyne	
CNc1nc(SC)ncc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587453838	EE	Annotated	Anodyne	
CNc1nc(SC)ncc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587453839	EE	Annotated	Anodyne	
CCOC(=O)CSC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587453979	EE	Annotated	Anodyne	
CCOC(=O)CSC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587453985	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(C1CCS(=O)(=O)CC1)[C@@H](C2)C3=O	ZINC000587454016	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(C1CCS(=O)(=O)CC1)[C@@H](C2)C3=O	ZINC000587454017	EE	Annotated	Anodyne	
COC(=O)[C@@H]1SC[C@@H](C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454236	EE	Annotated	Anodyne	
COC(=O)[C@@H]1SC[C@H](C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454245	EE	Annotated	Anodyne	
COC(=O)[C@@H]1SC[C@@H](C)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454248	EE	Annotated	Anodyne	
COC(=O)[C@@H]1SC[C@H](C)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454250	EE	Annotated	Anodyne	
COC(=O)[C@@H]1CSCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454326	EE	Annotated	Anodyne	
COC(=O)[C@@H]1CSCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454329	EE	Annotated	Anodyne	
COC(=O)[C@H]1CSCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454332	EE	Annotated	Anodyne	
COC(=O)[C@H]1CSCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454335	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CSCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454340	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CSCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454342	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CSCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454344	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CSCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	ZINC000587454346	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@](C)(c1c(C)nc(O)nc1S)[C@@H](C2)C3=O	ZINC000587454426	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@](C)(c1c(C)nc(O)nc1S)[C@@H](C2)C3=O	ZINC000587454427	EE	Annotated	Anodyne	
COC(=O)c1scnc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587454536	EE	Annotated	Anodyne	
COC(=O)c1scnc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587454537	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@@H]2CCOC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587454681	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@H]2CCOC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587454682	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@H]2CCOC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587454683	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@@H]2CCOC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587454684	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@@H]2CCCO2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587455983	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@H]2CCCO2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587455985	EE	Annotated	Anodyne	
CCOC(=O)C[C@]1([C@@H]2CCCO2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587455987	EE	Annotated	Anodyne	
CCOC(=O)C[C@@]1([C@H]2CCCO2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	ZINC000587455989	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C=C(C(=O)O)OC(C)(C)C1)[C@@H](C2)C3=O	ZINC000587456475	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C=C(C(=O)O)OC(C)(C)C1)[C@@H](C2)C3=O	ZINC000587456478	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@]1(C=C(C)OC=C1OCC(=O)O)[C@@H](C2)C3=O	ZINC000587456771	EE	Annotated	Anodyne	
COc1cc2c3c(c1)O[C@@]1(C=C(C)OC=C1OCC(=O)O)[C@@H](C2)C3=O	ZINC000587456773	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(C=NN(C)C(=O)[C@H]1Cl)CC2=O	ZINC000587461509	EE	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@@]1(C=NN(C)C(=O)[C@@H]1Cl)CC2=O	ZINC000587461525	EE	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@]1(C=NN(C)C(=O)[C@@H]1Cl)CC2=O	ZINC000587461527	EE	Annotated	Reactive	
CCCc1c(O)ccc2c1O[C@]1(C=NN(C)C(=O)[C@H]1Cl)CC2=O	ZINC000587461529	EE	Annotated	Reactive	
CCCc1c(O)ccc2c1OC1(CC2=O)CN(C(=O)C(F)(F)F)C1	ZINC000587462713	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(CN(C(C)=O)C(C)=O)CC2=O	ZINC000587467039	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(CN(C(C)=O)C(C)=O)CC2=O	ZINC000587467044	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1c(N)ncnc1OC)CC2=O	ZINC000587468734	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](c1c(N)ncnc1OC)CC2=O	ZINC000587468739	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(Cn1cnc([N+](=O)[O-])n1)CC2=O	ZINC000587472074	EE	Annotated	Bother	
CCCc1c(O)ccc2c1O[C@@](C)(Cn1cnc([N+](=O)[O-])n1)CC2=O	ZINC000587472075	EE	Annotated	Bother	
CCCc1c(O)ccc2c1O[C@@H](CNC(=O)C1CCOCC1)CC2=O	ZINC000587472172	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](CNC(=O)C1CCOCC1)CC2=O	ZINC000587472173	EE	Annotated	Anodyne	
C#CCNC(=O)C1CC2(CC(=O)c3ccc(O)c(CCC)c3O2)C1	ZINC000587472212	EE	Annotated	Mild	
CCCc1c(O)ccc2c1O[C@](C)(C(=[N+]=[N-])C(=O)OCC)CC2=O	ZINC000587472574	EE	Annotated	Clean	
CCCc1c(O)ccc2c1O[C@@](C)(C(=[N+]=[N-])C(=O)OCC)CC2=O	ZINC000587472575	EE	Annotated	Clean	
CCCc1c(O)ccc2c1O[C@H](c1cnc(OC)nc1N)CC2=O	ZINC000587473688	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(OC)nc1N)CC2=O	ZINC000587473693	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1OC1(CCN(CC(=O)OC)CC1)CC2=O	ZINC000587474337	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1cnn(C)c1)CC2=O	ZINC000587475002	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1cnn(C)c1)CC2=O	ZINC000587475003	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)N1CCOCC1)CC2=O	ZINC000587475250	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)N1CCOCC1)CC2=O	ZINC000587475251	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)CCC1=O)CC2=O	ZINC000587475410	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)CCC1=O)CC2=O	ZINC000587475411	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C)[C@@H](C(=O)OC)C1)CC2=O	ZINC000587476015	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C)[C@H](C(=O)OC)C1)CC2=O	ZINC000587476019	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCN(C)[C@@H](C(=O)OC)C1)CC2=O	ZINC000587476021	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCN(C)[C@H](C(=O)OC)C1)CC2=O	ZINC000587476023	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C)(CN1CCN(C)CC1)CC2=O	ZINC000587478031	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C)(CN1CCN(C)CC1)CC2=O	ZINC000587478032	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCNC[C@@H]1C(=O)OCC)CC2=O	ZINC000587478431	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCNC[C@H]1C(=O)OCC)CC2=O	ZINC000587478436	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCNC[C@@H]1C(=O)OCC)CC2=O	ZINC000587478442	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCNC[C@H]1C(=O)OCC)CC2=O	ZINC000587478448	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@@H](C(=O)O)NC[C@@H]31)CC2=O	ZINC000587479658	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@H](C(=O)O)NC[C@@H]31)CC2=O	ZINC000587479672	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@H]1CN[C@H]3C(=O)O)CC2=O	ZINC000587479680	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@@H](C(=O)O)NC[C@H]31)CC2=O	ZINC000587479685	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@H](C(=O)O)[C@H]2C1	ZINC000587480814	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@H](C(=O)O)[C@@H]2C1	ZINC000587481647	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@@H](C(=O)O)[C@@H]2C1	ZINC000587481650	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@@H](C(=O)O)[C@H]2C1	ZINC000587481653	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCN(C)C[C@H]1CCO)CC2=O	ZINC000587482073	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C)C[C@@H]1CCO)CC2=O	ZINC000587482079	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCN(C)C[C@@H]1CCO)CC2=O	ZINC000587482081	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C)C[C@H]1CCO)CC2=O	ZINC000587482082	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCOC[C@@H]1C(=O)OC)CC2=O	ZINC000587482229	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCOC[C@@H]1C(=O)OC)CC2=O	ZINC000587482230	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CCOC[C@H]1C(=O)OC)CC2=O	ZINC000587482231	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CCOC[C@H]1C(=O)OC)CC2=O	ZINC000587482232	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC(=O)Nn3cccc31)CC2=O	ZINC000587482512	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC(=O)Nn3cccc31)CC2=O	ZINC000587482525	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@H](CCCNS(C)(=O)=O)CC2=O	ZINC000587482907	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@H](CCCNS(C)(=O)=O)CC2=O	ZINC000587482916	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(C=C(CO)OC=C1OC)CC2=O	ZINC000587483094	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(C=C(CO)OC=C1OC)CC2=O	ZINC000587483096	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CNCn3ccc(N)c31)CC2=O	ZINC000587483568	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CN=CNc3[nH]cnc31)CC2=O	ZINC000587483571	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CN=CNc3[nH]cnc31)CC2=O	ZINC000587483574	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CNCn3ccc(N)c31)CC2=O	ZINC000587483577	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(COCCC1(OC)OC)CC2=O	ZINC000587484770	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(COCCC1(OC)OC)CC2=O	ZINC000587484771	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C(=O)O)[C@H](C(=O)O)C1	ZINC000587488993	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1OC1(CC2=O)C[C@H](C(=O)O)[C@@H](C(=O)O)C1	ZINC000587488994	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1	ZINC000587488995	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2C[C@@H](O)[C@@H](C1)N2C	ZINC000587489329	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C[C@@H](O)[C@@H](C1)N2C	ZINC000587489330	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C[C@H](O)[C@@H](C1)N2C	ZINC000587489331	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2C[C@H](O)[C@@H](C1)N2C	ZINC000587489565	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(COC[C@@H]1C(=O)OCC)CC2=O	ZINC000587490976	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(COC[C@@H]1C(=O)OCC)CC2=O	ZINC000587490981	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@]1(COC[C@H]1C(=O)OCC)CC2=O	ZINC000587490984	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@]1(COC[C@H]1C(=O)OCC)CC2=O	ZINC000587490988	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](CCCC(=O)O)(C(=O)O)CC2=O	ZINC000587491976	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](CCCC(=O)O)(C(=O)O)CC2=O	ZINC000587491985	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)([C@@H](C)/C=C/C(=O)O)CC2=O	ZINC000587492784	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)([C@H](C)/C=C/C(=O)O)CC2=O	ZINC000587492786	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C(=O)O)([C@H](C)/C=C/C(=O)O)CC2=O	ZINC000587492789	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C(=O)O)([C@@H](C)/C=C/C(=O)O)CC2=O	ZINC000587492792	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1csc(N)n1)CC2=O	ZINC000587495816	EE	Annotated	Anodyne	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1csc(N)n1)CC2=O	ZINC000587495821	EE	Annotated	Anodyne	
CN1N=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](Cl)C1=O	ZINC000587499811	EE	Annotated	Reactive	
CN1N=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](Cl)C1=O	ZINC000587499812	EE	Annotated	Reactive	
CN1N=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](Cl)C1=O	ZINC000587499813	EE	Annotated	Reactive	
CN1N=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](Cl)C1=O	ZINC000587499814	EE	Annotated	Reactive	
COc1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N)n1	ZINC000587511314	EE	Annotated	Anodyne	
COc1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N)n1	ZINC000587511316	EE	Annotated	Anodyne	
O=C1C[C@@H](CNC(=O)C2CCOCC2)Oc2c1ccc1c2CCCC1	ZINC000587511519	EE	Annotated	Anodyne	
O=C1C[C@H](CNC(=O)C2CCOCC2)Oc2c1ccc1c2CCCC1	ZINC000587511531	EE	Annotated	Anodyne	
Nc1nc(O)nc(O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587512096	EE	Annotated	Anodyne	
Nc1nc(O)nc(O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587512097	EE	Annotated	Anodyne	
C[C@@]1(Cn2cnc([N+](=O)[O-])n2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587514342	EE	Annotated	Bother	
C[C@]1(Cn2cnc([N+](=O)[O-])n2)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587514345	EE	Annotated	Bother	
C[C@@]1(CN2C(=O)CCC2=O)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587517764	EE	Annotated	Anodyne	
C[C@]1(CN2C(=O)CCC2=O)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587517765	EE	Annotated	Anodyne	
Cn1cc([C@@]2(C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cn1	ZINC000587517952	EE	Annotated	Anodyne	
Cn1cc([C@]2(C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cn1	ZINC000587517953	EE	Annotated	Anodyne	
CN1[C@H]2C[C@H](O)[C@H]1C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	ZINC000587518092	EE	Annotated	Anodyne	
CN1[C@H]2C[C@@H](O)[C@H]1C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	ZINC000587518093	EE	Annotated	Anodyne	
CN1[C@@H]2C[C@H](O)[C@H]1C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	ZINC000587518094	EE	Annotated	Anodyne	
CN1[C@@H]2C[C@H](O)[C@H]1C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	ZINC000587518095	EE	Annotated	Anodyne	
CN1[C@H]2C[C@@H](O)[C@H]1C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	ZINC000587518096	EE	Annotated	Anodyne	
CN1[C@H]2C[C@H](O)[C@H]1C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	ZINC000587518097	EE	Annotated	Anodyne	
CCOC(=O)C1(C(=O)OCC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587520411	EE	Annotated	Anodyne	
CC(=O)OCC1(COC(C)=O)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587521030	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CNCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587522129	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1CNCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587522139	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CNCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587522145	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1CNCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587522149	EE	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@]2(CCN1)CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587525193	EE	Annotated	Anodyne	
COC(=O)[C@@H]1C[C@@]2(CCN1)CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587525194	EE	Annotated	Anodyne	
COC(=O)[C@H]1CNCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587525512	EE	Annotated	Anodyne	
COC(=O)[C@H]1CNCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587525517	EE	Annotated	Anodyne	
COC(=O)[C@@H]1CNCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587525518	EE	Annotated	Anodyne	
COC(=O)[C@@H]1CNCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587525519	EE	Annotated	Anodyne	
COC(=O)C[C@]1(C(OC)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587525911	EE	Annotated	Anodyne	
COC(=O)C[C@@]1(C(OC)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587525914	EE	Annotated	Anodyne	
O=C1C[C@]2(CC[C@@H]3[C@@H](C(=O)O)NC[C@@H]32)Oc2c1ccc1c2CCCC1	ZINC000587526215	EE	Annotated	Anodyne	
O=C1C[C@]2(CC[C@@H]3[C@@H](C(=O)O)NC[C@H]32)Oc2c1ccc1c2CCCC1	ZINC000587526233	EE	Annotated	Anodyne	
O=C1C[C@]2(CC[C@@H]3[C@H](C(=O)O)NC[C@@H]32)Oc2c1ccc1c2CCCC1	ZINC000587526238	EE	Annotated	Anodyne	
O=C1C[C@]2(CC[C@H]3[C@H]2CN[C@H]3C(=O)O)Oc2c1ccc1c2CCCC1	ZINC000587526244	EE	Annotated	Anodyne	
COC(=O)CC[C@@]1(C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587527549	EE	Annotated	Anodyne	
COC(=O)CC[C@]1(C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587527550	EE	Annotated	Anodyne	
COC(=O)CC1(CC(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587527627	EE	Annotated	Anodyne	
O=C1C[C@]2(C[C@@H]3CN[C@H](C(=O)O)[C@H]3C2)Oc2c1ccc1c2CCCC1	ZINC000587527691	EE	Annotated	Anodyne	
O=C1C[C@]2(C[C@@H]3CN[C@H](C(=O)O)[C@@H]3C2)Oc2c1ccc1c2CCCC1	ZINC000587527692	EE	Annotated	Anodyne	
O=C1C[C@]2(C[C@@H]3CN[C@@H](C(=O)O)[C@H]3C2)Oc2c1ccc1c2CCCC1	ZINC000587527693	EE	Annotated	Anodyne	
O=C1C[C@]2(C[C@@H]3CN[C@@H](C(=O)O)[C@@H]3C2)Oc2c1ccc1c2CCCC1	ZINC000587527694	EE	Annotated	Anodyne	
O=C1C[C@@]2(C[C@H](C(=O)O)[C@H](C(=O)O)C2)Oc2c1ccc1c2CCCC1	ZINC000587529187	EE	Annotated	Anodyne	
O=C1CC2(C[C@H](C(=O)O)[C@@H](C(=O)O)C2)Oc2c1ccc1c2CCCC1	ZINC000587529188	EE	Annotated	Anodyne	
O=C1CC2(C[C@@H](C(=O)O)[C@H](C(=O)O)C2)Oc2c1ccc1c2CCCC1	ZINC000587529189	EE	Annotated	Anodyne	
COC(=O)[C@H]1COCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529991	EE	Annotated	Anodyne	
COC(=O)[C@H]1COCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529993	EE	Annotated	Anodyne	
COC(=O)[C@@H]1COCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529995	EE	Annotated	Anodyne	
COC(=O)[C@@H]1COCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587529998	EE	Annotated	Anodyne	
CS(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587531626	EE	Annotated	Anodyne	
CS(=O)(=O)NCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587532514	EE	Annotated	Anodyne	
CS(=O)(=O)NCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	ZINC000587532525	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1COC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587536006	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1COC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587536007	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1COC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587536008	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1COC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	ZINC000587536009	EE	Annotated	Anodyne	
Nc1nc([C@]2(C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cs1	ZINC000587536577	EE	Annotated	Anodyne	
Nc1nc([C@@]2(C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cs1	ZINC000587536580	EE	Annotated	Anodyne	
COc1c(-c2ccc3c(O)nc(O)nc3n2)cc(C)cc1[N+](=O)[O-]	ZINC000587552599	EE	Annotated	Bother	
CC(C)(C)OC(=O)N[C@H]1CCCc2cc3c(O)nc(O)nc3nc21	ZINC000587552628	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21	ZINC000587552629	EE	Annotated	Anodyne	
CCCc1c(C(=O)O)[nH]c(C)c1-c1ccc2c(O)nc(O)nc2n1	ZINC000587553262	EE	Annotated	Anodyne	
COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1NC(C)=O	ZINC000587553324	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21	ZINC000587553360	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC[C@H]1CCCc2cc3c(O)nc(O)nc3nc21	ZINC000587553363	EE	Annotated	Anodyne	
CCOC(=O)COc1ccccc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587553586	EE	Annotated	Anodyne	
Cc1ccc(-c2noc(Cc3ccc4c(O)nc(O)nc4n3)n2)cc1	ZINC000587554203	EE	Annotated	Anodyne	
CCc1cc2c(O)nc(O)nc2nc1-c1cc2c(cc1N)OCCO2	ZINC000587554634	EE	Annotated	Anodyne	
Cc1[nH]c2ccccc2c(=O)c1CCc1ccc2c(O)nc(O)nc2n1	ZINC000587554840	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)-c1c(Nc2ccccc2)n[nH]c1CC3	ZINC000587554852	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]cc(-c3ccc4c(O)nc(O)nc4n3)c2c1	ZINC000587554875	EE	Annotated	Anodyne	
CCOC(=O)COc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1	ZINC000587554920	EE	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1Cc1c(C)[nH]c2ccccc2c1=O	ZINC000587554923	EE	Annotated	Anodyne	
COC(=O)c1ccc2c(-c3ccc4c(O)nc(O)nc4n3)c[nH]c2c1	ZINC000587554935	EE	Annotated	Anodyne	
O=C(O)c1c(-c2ccc3c(O)nc(O)nc3n2)cnc2ccccc12	ZINC000587554992	EE	Annotated	Anodyne	
C[C@H](OC(=O)Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587555450	EE	Annotated	Anodyne	
C[C@@H](OC(=O)Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1	ZINC000587555451	EE	Annotated	Anodyne	
Cc1cc2c(O)nc(O)nc2nc1C1(c2ccccc2)CCNCC1	ZINC000587555467	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@@]1(C)CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587555485	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)[C@]1(C)CCc2nc3nc(O)nc(O)c3cc2C1	ZINC000587555486	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)-c1cnc(-c2cccnc2)nc1CC3	ZINC000587555513	EE	Annotated	Anodyne	
COc1cc(-c2ccc3c(O)nc(O)nc3n2)c([N+](=O)[O-])cc1OC	ZINC000587555619	EE	Annotated	Bother	
CCOC(=O)c1[nH]c2c(c1C)-c1nc3nc(O)nc(O)c3cc1CC2	ZINC000587555892	EE	Annotated	Anodyne	
CCOC(=O)c1c(C)[nH]c(-c2ccc3c(O)nc(O)nc3n2)c1C	ZINC000587556066	EE	Annotated	Anodyne	
CCc1cc(-c2ccc3c(O)nc(O)nc3n2)c(O)c([N+](=O)[O-])c1	ZINC000587556191	EE	Annotated	Bother	
COc1cc2c(cc1[N+](=O)[O-])-c1nc3nc(O)nc(O)c3cc1CC2	ZINC000587556226	EE	Annotated	Bother	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1c1nc3nc(O)nc(O)c3cc12	ZINC000587556441	EE	Annotated	Anodyne	
Cc1nc(N2CCCCC2)ncc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587556611	EE	Annotated	Anodyne	
CCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1[N+](=O)[O-]	ZINC000587556617	EE	Annotated	Bother	
Cn1ccnc1COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587556729	EE	Annotated	Anodyne	
CCOC(=O)c1[nH]c(C)c(-c2ccc3c(O)nc(O)nc3n2)c1C	ZINC000587556736	EE	Annotated	Anodyne	
COc1ccc2[nH]c3c(c2c1)Cc1nc2nc(O)nc(O)c2cc1C3	ZINC000587556771	EE	Annotated	Anodyne	
CCOC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)c(C)nc1C	ZINC000587557014	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C3	ZINC000587557017	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)[C@H]1CN(Cc2ccccc2)C[C@H]1C3	ZINC000587557018	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C3	ZINC000587557019	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)[C@H]1CN(Cc2ccccc2)C[C@@H]1C3	ZINC000587557020	EE	Annotated	Anodyne	
C[C@@H]1c2nc3nc(O)nc(O)c3cc2CCN1C(=O)OC(C)(C)C	ZINC000587557078	EE	Annotated	Anodyne	
C[C@H]1c2nc3nc(O)nc(O)c3cc2CCN1C(=O)OC(C)(C)C	ZINC000587557089	EE	Annotated	Anodyne	
COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1Cn1cccn1	ZINC000587557287	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2c1ccc2c(O)nc(O)nc2n1	ZINC000587557538	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2c1ccc2c(O)nc(O)nc2n1	ZINC000587557539	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@@H]21	ZINC000587557922	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]21	ZINC000587557924	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]21	ZINC000587557925	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@H]2c3cc4c(O)nc(O)nc4nc3C[C@@H]21	ZINC000587557926	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ccc(N4CCC(O)CC4)cc3)nc2n1	ZINC000587557927	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCCc2cc3c(O)nc(O)nc3nc2CC1	ZINC000587557973	EE	Annotated	Anodyne	
COc1ccccc1-n1cc(-c2ccc3c(O)nc(O)nc3n2)cn1	ZINC000587558057	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCCc2nc3nc(O)nc(O)c3cc2CC1	ZINC000587558264	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)-c1cn(-c2ccccc2)nc1CC3	ZINC000587558305	EE	Annotated	Anodyne	
CC(=O)n1cc(-c2ccc3c(O)nc(O)nc3n2)c2cc(C)cnc21	ZINC000587558306	EE	Annotated	Anodyne	
CC(=O)N1C[C@@H]2Cc3cc4c(O)nc(O)nc4nc3-c3cccc1c32	ZINC000587558325	EE	Annotated	Anodyne	
CC(=O)N1C[C@H]2Cc3cc4c(O)nc(O)nc4nc3-c3cccc1c32	ZINC000587558326	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)-c1cnn(-c2ccccc2)c1CC3	ZINC000587558341	EE	Annotated	Anodyne	
Cc1c(-c2ccc3c(O)nc(O)nc3n2)nnn1Cc1ccccc1	ZINC000587558466	EE	Annotated	Anodyne	
COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1OC(C)=O	ZINC000587558629	EE	Annotated	Anodyne	
COc1cc(C)c(Cc2ccc3c(O)nc(O)nc3n2)cc1OC	ZINC000587558667	EE	Annotated	Anodyne	
COc1cc(Cc2ccc3c(O)nc(O)nc3n2)cc(OC)c1OC	ZINC000587558673	EE	Annotated	Anodyne	
COCCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1OC	ZINC000587558711	EE	Annotated	Anodyne	
Cc1ccc(-n2nnc(-c3ccc4c(O)nc(O)nc4n3)c2C)cc1	ZINC000587558744	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCCc2cc3c(O)nc(O)nc3nc2C1	ZINC000587558821	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2c1ccc2c(O)nc(O)nc2n1	ZINC000587558965	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](c3ccc4c(O)nc(O)nc4n3)[C@@H]2C1	ZINC000587558975	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCC[C@@H]1Cc1ccc2c(O)nc(O)nc2n1	ZINC000587558976	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc2c(O)nc(O)nc2n1	ZINC000587558984	EE	Annotated	Anodyne	
COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(OC)c1OC	ZINC000587559044	EE	Annotated	Anodyne	
C/C=C\C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@H]1CC(=O)OC	ZINC000587559050	EE	Annotated	Anodyne	
C/C=C/C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@H]1CC(=O)OC	ZINC000587559055	EE	Annotated	Anodyne	
C/C=C/C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@@H]1CC(=O)OC	ZINC000587559056	EE	Annotated	Anodyne	
C/C=C\C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@@H]1CC(=O)OC	ZINC000587559057	EE	Annotated	Anodyne	
COc1ccc(C)cc1-c1nc2nc(O)nc(O)c2cc1CC(=O)O	ZINC000587559141	EE	Annotated	Anodyne	
COc1cc(-c2ccc3c(O)nc(O)nc3n2)cc(OC)c1OC	ZINC000587559213	EE	Annotated	Anodyne	
Cc1cnc(O)n1-c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587559295	EE	Annotated	Anodyne	
CC1(C)CN(c2cccc(-c3ccc4c(O)nc(O)nc4n3)c2)C1=O	ZINC000587559308	EE	Annotated	Anodyne	
CCOC(=O)c1ccc(Cc2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587559428	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ccc(O)c(CN4CCCC4)c3)nc2n1	ZINC000587559439	EE	Annotated	Clean	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1c1nc3nc(O)nc(O)c3cc1C2	ZINC000587559479	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@@H]2c3nc4nc(O)nc(O)c4cc3[C@@H]2C1	ZINC000587559496	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@H]2c3nc4nc(O)nc(O)c4cc3[C@H]2C1	ZINC000587559500	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@@H]2c3nc4nc(O)nc(O)c4cc3[C@H]2C1	ZINC000587559501	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@H]2c3nc4nc(O)nc(O)c4cc3[C@@H]2C1	ZINC000587559502	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccc3c(O)nc(O)nc3n2)C1	ZINC000587559504	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)N1CC[C@H](c2ccc3c(O)nc(O)nc3n2)C1	ZINC000587559507	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2-c2ccccc21	ZINC000587559511	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2-c2ccccc21	ZINC000587559514	EE	Annotated	Anodyne	
CCOC(=O)Cc1cccc(Cc2cnc3nc(O)nc(O)c3c2)c1	ZINC000587559523	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)C[C@H]1CN(Cc2ccccc2)C[C@H]1C3	ZINC000587559532	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)C[C@H]1CN(Cc2ccccc2)C[C@@H]1C3	ZINC000587559533	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)C[C@@H]1CN(Cc2ccccc2)C[C@H]1C3	ZINC000587559534	EE	Annotated	Anodyne	
Oc1nc(O)c2cc3c(nc2n1)C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C3	ZINC000587559535	EE	Annotated	Anodyne	
COc1nc(N2CCCC2)ccc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587559550	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@@H](C(C)C)Cc2cc3c(O)nc(O)nc3nc21	ZINC000587559552	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1C[C@H](C(C)C)Cc2cc3c(O)nc(O)nc3nc21	ZINC000587559553	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1C[C@H](C(C)C)Cc2cc3c(O)nc(O)nc3nc21	ZINC000587559554	EE	Annotated	Anodyne	
CCOC(=O)[C@H]1C[C@@H](C(C)C)Cc2cc3c(O)nc(O)nc3nc21	ZINC000587559555	EE	Annotated	Anodyne	
CCOC(=O)c1nc2nc(O)nc(O)c2cc1Cc1ccccc1	ZINC000587559567	EE	Annotated	Anodyne	
COc1ccc(Cc2nc3nc(O)nc(O)c3cc2C)cc1OC	ZINC000587559695	EE	Annotated	Anodyne	
COc1cc(OC)c(-c2ccc3c(O)nc(O)nc3n2)cc1OC	ZINC000587559698	EE	Annotated	Anodyne	
CCOC(=O)[C@H](c1ccccc1)c1ccc2c(O)nc(O)nc2n1	ZINC000587559716	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](c1ccccc1)c1ccc2c(O)nc(O)nc2n1	ZINC000587559717	EE	Annotated	Anodyne	
COC(=O)CCc1cc2c(O)nc(O)nc2nc1-c1ccccc1	ZINC000587559722	EE	Annotated	Anodyne	
COC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(C)cc1	ZINC000587559732	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccccc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587559749	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(O)nc(O)c2cc1Cc1ccccc1	ZINC000587559751	EE	Annotated	Anodyne	
COc1ccccc1[C@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21	ZINC000587559891	EE	Annotated	Anodyne	
COc1ccccc1[C@@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21	ZINC000587559892	EE	Annotated	Anodyne	
CCOc1cc(CCc2ccc3c(O)nc(O)nc3n2)ccc1O	ZINC000587559907	EE	Annotated	Anodyne	
C/C=C/C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H]1CC(=O)OC	ZINC000587559916	EE	Annotated	Anodyne	
C/C=C\C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H]1CC(=O)OC	ZINC000587559917	EE	Annotated	Anodyne	
C/C=C/C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H]1CC(=O)OC	ZINC000587559918	EE	Annotated	Anodyne	
C/C=C\C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H]1CC(=O)OC	ZINC000587559919	EE	Annotated	Anodyne	
COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OC(C)=O	ZINC000587559943	EE	Annotated	Anodyne	
CCOc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc1	ZINC000587559958	EE	Annotated	Anodyne	
CCOC(=O)Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587560007	EE	Annotated	Anodyne	
COc1cc(OC)c(-c2ccc3c(O)nc(O)nc3n2)c(OC)c1	ZINC000587560019	EE	Annotated	Anodyne	
COc1cccc([C@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)c1	ZINC000587560052	EE	Annotated	Anodyne	
COc1cccc([C@@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)c1	ZINC000587560053	EE	Annotated	Anodyne	
COC(=O)c1ccc2c(c1)CCCc1cc3c(O)nc(O)nc3nc1-2	ZINC000587560055	EE	Annotated	Anodyne	
COc1cc(OC)c(OC)cc1Cc1ccc2c(O)nc(O)nc2n1	ZINC000587560081	EE	Annotated	Anodyne	
Cc1cc(C)c(O)c(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c1	ZINC000587560100	EE	Annotated	Anodyne	
O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc2c(c1)CCC2	ZINC000587560112	EE	Annotated	Anodyne	
O=C(O)CC1=C(c2ccccc2)Cc2cc3c(O)nc(O)nc3nc21	ZINC000587560158	EE	Annotated	Anodyne	
COc1ccc(-c2nc3nc(O)nc(O)c3cc2[C@@H](C)C(=O)O)cc1	ZINC000587560160	EE	Annotated	Anodyne	
COc1ccc(-c2nc3nc(O)nc(O)c3cc2[C@H](C)C(=O)O)cc1	ZINC000587560161	EE	Annotated	Anodyne	
CCOC(=O)c1ccc(Cc2cnc3nc(O)nc(O)c3c2)cc1	ZINC000587560169	EE	Annotated	Anodyne	
COc1ccc(Cc2ccc3c(O)nc(O)nc3n2)c(C)c1OC	ZINC000587560171	EE	Annotated	Anodyne	
COc1cc(OC)c(-c2ccc3c(O)nc(O)nc3n2)cc1C(C)=O	ZINC000587560199	EE	Annotated	Anodyne	
COc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c(C)c1	ZINC000587560241	EE	Annotated	Anodyne	
Cc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c(C)c1	ZINC000587560242	EE	Annotated	Anodyne	
CCOc1cc(Cc2cc3c(O)nc(O)nc3nc2C)ccc1O	ZINC000587560243	EE	Annotated	Anodyne	
CCOC(=O)[C@H](Cc1ccccc1)c1ccc2c(O)nc(O)nc2n1	ZINC000587560251	EE	Annotated	Anodyne	
CCOC(=O)[C@@H](Cc1ccccc1)c1ccc2c(O)nc(O)nc2n1	ZINC000587560252	EE	Annotated	Anodyne	
Cc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc1C	ZINC000587560292	EE	Annotated	Anodyne	
COc1ccc(OC)c2c1CCc1cc3c(O)nc(O)nc3nc1-2	ZINC000587560334	EE	Annotated	Anodyne	
Cc1ccc(C)c(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c1	ZINC000587560407	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)-c1nc3nc(O)nc(O)c3cc1CC2	ZINC000587560884	EE	Annotated	Anodyne	
Cc1ccc(-c2nc3nc(O)nc(O)c3cc2CCC(=O)O)cc1	ZINC000587561051	EE	Annotated	Anodyne	
COc1ccc([C@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)cc1	ZINC000587561402	EE	Annotated	Anodyne	
COc1ccc([C@@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)cc1	ZINC000587561404	EE	Annotated	Anodyne	
COc1ccc2c(c1OC)CCc1cc3c(O)nc(O)nc3nc1-2	ZINC000587561427	EE	Annotated	Anodyne	
CCOC(=O)c1oc2c(c1C)-c1nc3nc(O)nc(O)c3cc1CC2	ZINC000587561433	EE	Annotated	Anodyne	
Cc1cc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc(C)c1O	ZINC000587561473	EE	Annotated	Anodyne	
O=C(O)C12C[C@H]3C[C@@H](C1)CC(c1ccc4c(O)nc(O)nc4n1)(C3)C2	ZINC000587561621	EE	Annotated	Anodyne	
CC(=O)Oc1ccc(Cc2cc3c(O)nc(O)nc3nc2C)cc1	ZINC000587561622	EE	Annotated	Anodyne	
CC(=O)Oc1ccc(CCc2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587561671	EE	Annotated	Anodyne	
COc1ccc2c(c1)[C@H](CC(=O)O)c1cc3c(O)nc(O)nc3nc1-2	ZINC000587561727	EE	Annotated	Anodyne	
COc1ccc2c(c1)[C@@H](CC(=O)O)c1cc3c(O)nc(O)nc3nc1-2	ZINC000587561728	EE	Annotated	Anodyne	
COc1cccc2cc(-c3ccc4c(O)nc(O)nc4n3)c(=O)oc12	ZINC000587562435	EE	Annotated	Anodyne	
O=S(=O)(Cl)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	ZINC000587562469	EE	Annotated	Unstable	
O=C(O)c1ccccc1SCc1ccc2c(O)nc(O)nc2n1	ZINC000587562502	EE	Annotated	Anodyne	
Cc1cc(=O)oc2c(-c3ccc4c(O)nc(O)nc4n3)c(O)ccc12	ZINC000587562551	EE	Annotated	Anodyne	
CCc1cc2c(O)nc(O)nc2nc1-c1ccc2c(c1)OCCO2	ZINC000587562588	EE	Annotated	Anodyne	
C[C@@H](Oc1ccc2c(c1)OCO2)c1ccc2c(O)nc(O)nc2n1	ZINC000587562592	EE	Annotated	Anodyne	
C[C@H](Oc1ccc2c(c1)OCO2)c1ccc2c(O)nc(O)nc2n1	ZINC000587562593	EE	Annotated	Anodyne	
Cc1cc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c(C)s1	ZINC000587563020	EE	Annotated	Anodyne	
CC1(C)COC2(C[C@H]3Cc4nc5nc(O)nc(O)c5cc4[C@@H]3C2)OC1	ZINC000587563078	EE	Annotated	Anodyne	
CC1(C)COC2(C[C@@H]3Cc4nc5nc(O)nc(O)c5cc4[C@H]3C2)OC1	ZINC000587563213	EE	Annotated	Anodyne	
CC1(C)COC2(C[C@@H]3Cc4nc5nc(O)nc(O)c5cc4[C@@H]3C2)OC1	ZINC000587563214	EE	Annotated	Anodyne	
CC1(C)COC2(C[C@@H]3c4cc5c(O)nc(O)nc5nc4C[C@@H]3C2)OC1	ZINC000587563215	EE	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(OC[C@H]2CO2)cc1	ZINC000587563282	EE	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(OC[C@@H]2CO2)cc1	ZINC000587563283	EE	Annotated	Anodyne	
Oc1nc(O)c2cc(CC3OCCCO3)c(-c3ccccc3)nc2n1	ZINC000587563287	EE	Annotated	Anodyne	
CCOC(=O)c1c(N)sc(-c2ccc3c(O)nc(O)nc3n2)c1C	ZINC000587563315	EE	Annotated	Anodyne	
COCC(=O)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587563339	EE	Annotated	Clean	
Oc1nc(O)c2cc(Cc3cccc(C4OCCO4)c3)cnc2n1	ZINC000587563352	EE	Annotated	Anodyne	
Cc1cc2c(O)nc(O)nc2nc1-c1ccc(OC[C@@H]2CO2)cc1	ZINC000587563364	EE	Annotated	Anodyne	
Cc1cc2c(O)nc(O)nc2nc1-c1ccc(OC[C@H]2CO2)cc1	ZINC000587563365	EE	Annotated	Anodyne	
Cc1nc2nc(O)nc(O)c2cc1Cc1ccc2c(c1)OCCO2	ZINC000587563432	EE	Annotated	Anodyne	
CCOC(=O)C(=C1SCS1)c1ccc2c(O)nc(O)nc2n1	ZINC000587563554	EE	Annotated	Anodyne	
O=S(=O)(Cl)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1	ZINC000587563715	EE	Annotated	Unstable	
O=C(O)COCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	ZINC000587563897	EE	Annotated	Anodyne	
O=C(O)CC1=C(c2cccs2)Cc2cc3c(O)nc(O)nc3nc21	ZINC000587563967	EE	Annotated	Anodyne	
COC(=O)c1sccc1O[C@H](C)c1ccc2c(O)nc(O)nc2n1	ZINC000587564040	EE	Annotated	Anodyne	
COC(=O)c1sccc1O[C@@H](C)c1ccc2c(O)nc(O)nc2n1	ZINC000587564049	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ncc(Br)s3)nc2n1	ZINC000587564126	EE	Annotated	Anodyne	
CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1cccs1	ZINC000587564307	EE	Annotated	Anodyne	
Cc1cc(C)cc(OCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	ZINC000587564323	EE	Annotated	Anodyne	
COC(=O)CCc1cc2c(O)nc(O)nc2nc1-c1cccs1	ZINC000587564366	EE	Annotated	Anodyne	
Cc1cccc(OCc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1C	ZINC000587564443	EE	Annotated	Anodyne	
O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)s1	ZINC000587564466	EE	Annotated	Anodyne	
Oc1nc(O)c2ccc(-c3ccc(N4CCOCC4)s3)nc2n1	ZINC000587564510	EE	Annotated	Anodyne	
COc1cc(C)ccc1OCc1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587564604	EE	Annotated	Anodyne	
COc1cc(C)ccc1OCc1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587564610	EE	Annotated	Anodyne	
O=C1CSc2sc(-c3ccc4c(O)nc(O)nc4n3)cc2N1	ZINC000587564684	EE	Annotated	Anodyne	
Cc1nc(-c2cnccn2)sc1-c1ccc2c(O)nc(O)nc2n1	ZINC000587564882	EE	Annotated	Anodyne	
CCOC(=O)Nc1snc(C)c1-c1ccc2c(O)nc(O)nc2n1	ZINC000587564906	EE	Annotated	Anodyne	
COc1cc(C)ccc1OCc1nc2ccc(-n3cnnn3)cc2[nH]1	ZINC000587565017	EE	Annotated	Anodyne	
Cc1cc(C)cc(OCc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	ZINC000587565121	EE	Annotated	Anodyne	
CC(C)COc1cccc(OCc2nc3c(O)nc(N)nc3[nH]2)c1	ZINC000587566138	EE	Annotated	Anodyne	
CC(C)COc1cccc(OCc2nc3c(O)nc(O)nc3[nH]2)c1	ZINC000587566170	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CCOc3ccc(C=O)cc3)nc12	ZINC000587566233	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(CCOc3ccc(C=O)cc3)[nH]c2cn1	ZINC000587566601	EE	Annotated	Anodyne	
O=Cc1ccc(OCCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1	ZINC000587566776	EE	Annotated	Anodyne	
O=Cc1ccc(OCCc2nc3c(S)nc(S)nc3[nH]2)cc1	ZINC000587566832	EE	Annotated	Anodyne	
O=Cc1ccc(OCCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1	ZINC000587566838	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2n1	ZINC000587566862	EE	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2cncc(C)c2[nH]1	ZINC000587567148	EE	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2c(C)nccc2[nH]1	ZINC000587567677	EE	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2c(C)ccnc2[nH]1	ZINC000587568862	EE	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2cc(C)cnc2[nH]1	ZINC000587570038	EE	Annotated	Anodyne	
CN(CCO)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587570132	EE	Annotated	Anodyne	
CN(CCO)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587570145	EE	Annotated	Anodyne	
CN(CCO)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587570147	EE	Annotated	Anodyne	
CN(CCO)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587570149	EE	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2cccc(C#N)c2[nH]1	ZINC000587570284	EE	Annotated	Mild	
CCOC(=O)CCOCCCOCCc1nc2cccc(O)c2[nH]1	ZINC000587570286	EE	Annotated	Anodyne	
CCOC(=O)CCOCCCOCCc1nc2c(C)nc(C)cc2[nH]1	ZINC000587570337	EE	Annotated	Anodyne	
CON(C)C(=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587570851	EE	Annotated	Anodyne	
CON(C)C(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587570853	EE	Annotated	Anodyne	
CON(C)C(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587570855	EE	Annotated	Anodyne	
CON(C)C(=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587570856	EE	Annotated	Anodyne	
CC(=O)NC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587572425	EE	Annotated	Anodyne	
CC(=O)NC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587572426	EE	Annotated	Anodyne	
CC(=O)NC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587572427	EE	Annotated	Anodyne	
CC(=O)NC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587572428	EE	Annotated	Anodyne	
O=C(NC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C1CC1	ZINC000587572723	EE	Annotated	Anodyne	
O=C(NC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C1CC1	ZINC000587572724	EE	Annotated	Anodyne	
O=C(NC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C1CC1	ZINC000587572725	EE	Annotated	Anodyne	
O=C(NC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C1CC1	ZINC000587572726	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCNC[C@@H]2F	ZINC000587573274	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNC[C@@H]2F	ZINC000587573285	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNC[C@H]2F	ZINC000587573287	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCNC[C@H]2F	ZINC000587573288	EE	Annotated	Anodyne	
C[C@]1(c2nonc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587573457	EE	Annotated	Anodyne	
C[C@]1(c2nonc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587573459	EE	Annotated	Anodyne	
C[C@@]1(c2nonc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587573461	EE	Annotated	Anodyne	
C[C@@]1(c2nonc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587573463	EE	Annotated	Anodyne	
Nc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587574717	EE	Annotated	Anodyne	
Nc1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	ZINC000587574718	EE	Annotated	Anodyne	
Nc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587574719	EE	Annotated	Anodyne	
Nc1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	ZINC000587574720	EE	Annotated	Anodyne	
CN(C)C(=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587574750	EE	Annotated	Anodyne	
CN(C)C(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587574751	EE	Annotated	Anodyne	
CN(C)C(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587574753	EE	Annotated	Anodyne	
CN(C)C(=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587574755	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587576038	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587576039	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587576040	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587576041	EE	Annotated	Anodyne	
Nc1ncncc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587576816	EE	Annotated	Anodyne	
Nc1ncncc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587576818	EE	Annotated	Anodyne	
Nc1ncncc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587576820	EE	Annotated	Anodyne	
Nc1ncncc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587576822	EE	Annotated	Anodyne	
Nc1nccnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587577030	EE	Annotated	Anodyne	
Nc1nccnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587577031	EE	Annotated	Anodyne	
Nc1nccnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587577033	EE	Annotated	Anodyne	
Nc1nccnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587577035	EE	Annotated	Anodyne	
C[C@@]1(c2ccnc(N)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587577546	EE	Annotated	Anodyne	
C[C@]1(c2ccnc(N)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587577547	EE	Annotated	Anodyne	
C[C@]1(c2ccnc(N)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587577548	EE	Annotated	Anodyne	
C[C@@]1(c2ccnc(N)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587577549	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587580592	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587580593	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587580594	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587580595	EE	Annotated	Anodyne	
CNc1nccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587581003	EE	Annotated	Anodyne	
CNc1nccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587581004	EE	Annotated	Anodyne	
CNc1nccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	ZINC000587581005	EE	Annotated	Anodyne	
CNc1nccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	ZINC000587581007	EE	Annotated	Anodyne	
CN1CC[C@@]2(CC1=O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587582850	EE	Annotated	Anodyne	
CN1CC[C@@]2(CC1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587582851	EE	Annotated	Anodyne	
CN1CC[C@]2(CC1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587582852	EE	Annotated	Anodyne	
CN1CC[C@]2(CC1=O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587582853	EE	Annotated	Anodyne	
O=CN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587583144	EE	Annotated	Anodyne	
O=CN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587583145	EE	Annotated	Anodyne	
Cn1ncnc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587584290	EE	Annotated	Anodyne	
Cn1ncnc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587584292	EE	Annotated	Anodyne	
Cn1ncnc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587584294	EE	Annotated	Anodyne	
Cn1ncnc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587584296	EE	Annotated	Anodyne	
C[C@@H]1CNC(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587591531	EE	Annotated	Anodyne	
C[C@@H]1CNC(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587591532	EE	Annotated	Anodyne	
C[C@@H]1CNC(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587591534	EE	Annotated	Anodyne	
C[C@@H]1CNC(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587591537	EE	Annotated	Anodyne	
COC[C@@]1(CC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587592895	EE	Annotated	Anodyne	
COC[C@@]1(CC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587592897	EE	Annotated	Anodyne	
COC[C@]1(CC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587592898	EE	Annotated	Anodyne	
COC[C@]1(CC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587592899	EE	Annotated	Anodyne	
CN1C=C[C@@]2(CC1=O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587593049	EE	Annotated	Anodyne	
CN1C=C[C@@]2(CC1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587593053	EE	Annotated	Anodyne	
CN1C=C[C@]2(CC1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587593055	EE	Annotated	Anodyne	
CN1C=C[C@]2(CC1=O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587593056	EE	Annotated	Anodyne	
N#C[C@@H]1CNCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587593375	EE	Annotated	Mild	
N#C[C@@H]1CNCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587593376	EE	Annotated	Mild	
N#C[C@@H]1CNCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587593377	EE	Annotated	Mild	
N#C[C@@H]1CNCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587593378	EE	Annotated	Mild	
O=C1C[C@@]2(CCN1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587594064	EE	Annotated	Anodyne	
O=C1C[C@@]2(CCN1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587594066	EE	Annotated	Anodyne	
O=C1C[C@]2(CCN1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587594068	EE	Annotated	Anodyne	
O=C1C[C@]2(CCN1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587594070	EE	Annotated	Anodyne	
CC1=CC(=O)[C@]2(CN1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587595351	EE	Annotated	Mild	
CC1=CC(=O)[C@]2(CN1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587595352	EE	Annotated	Mild	
CC1=CC(=O)[C@@]2(CN1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587595354	EE	Annotated	Mild	
CC1=CC(=O)[C@@]2(CN1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587595356	EE	Annotated	Mild	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CN1CCOCC1	ZINC000587595549	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CN1CCOCC1	ZINC000587595553	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CN1CCOCC1	ZINC000587595556	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CN1CCOCC1	ZINC000587595560	EE	Annotated	Anodyne	
C[C@@H]1NC=CC(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587597084	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587597085	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587597086	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587597087	EE	Annotated	Mild	
CC1(C)NC(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587597159	EE	Annotated	Anodyne	
CC1(C)NC(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587597160	EE	Annotated	Anodyne	
CC1(C)NC(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587597161	EE	Annotated	Anodyne	
CC1(C)NC(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587597162	EE	Annotated	Anodyne	
COCC1(COC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587597163	EE	Annotated	Anodyne	
COCC1(COC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587597164	EE	Annotated	Anodyne	
CN1C=CC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O	ZINC000587597376	EE	Annotated	Anodyne	
CN1C=CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O	ZINC000587597378	EE	Annotated	Anodyne	
CN1C=CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O	ZINC000587597380	EE	Annotated	Anodyne	
CN1C=CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O	ZINC000587597382	EE	Annotated	Anodyne	
CC1(C)CNC(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587597765	EE	Annotated	Anodyne	
CC1(C)CNC(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587597766	EE	Annotated	Anodyne	
CC1(C)CNC(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587597767	EE	Annotated	Anodyne	
CC1(C)CNC(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587597768	EE	Annotated	Anodyne	
O=CCC[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587603580	EE	Annotated	Mild	
O=CCC[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587603581	EE	Annotated	Mild	
O=CCC[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587603582	EE	Annotated	Mild	
O=CCC[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587603583	EE	Annotated	Mild	
O=C(O)C(=O)CC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605107	EE	Annotated	Anodyne	
O=C(O)C(=O)CC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605108	EE	Annotated	Anodyne	
O=C(O)C(=O)CC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587605109	EE	Annotated	Anodyne	
O=C(O)C(=O)CC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587605110	EE	Annotated	Anodyne	
C[C@@]1(CS(C)(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587606684	EE	Annotated	Anodyne	
C[C@]1(CS(C)(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	ZINC000587606687	EE	Annotated	Anodyne	
C[C@]1(CS(C)(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587606688	EE	Annotated	Anodyne	
C[C@@]1(CS(C)(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	ZINC000587606689	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1COC1COC1	ZINC000587614988	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1COC1COC1	ZINC000587614989	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1COC1COC1	ZINC000587614990	EE	Annotated	Anodyne	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1COC1COC1	ZINC000587614991	EE	Annotated	Anodyne	
C[C@@H]1COC(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587617041	EE	Annotated	Anodyne	
C[C@@H]1COC(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587617042	EE	Annotated	Anodyne	
C[C@@H]1COC(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	ZINC000587617043	EE	Annotated	Anodyne	
C[C@@H]1COC(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	ZINC000587617044	EE	Annotated	Anodyne	
Nc1[nH]cnc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1N	ZINC000587624158	EE	Annotated	Anodyne	
CC(=O)CC(=O)NCCNC(=O)c1c(C)[nH]c2c(C)cc(Cl)cc12	ZINC000587626868	EE	Annotated	Anodyne	
CCn1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(=O)OC)n1	ZINC000587637855	EE	Annotated	Anodyne	
CCn1cc(C(=O)c2c(C(=O)OC)[nH]c3c(C(=O)O)cccc23)cn1	ZINC000587637935	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12	ZINC000587638364	EE	Annotated	Anodyne	
Cn1nccc1C(=O)c1c(-c2ccnn2C)[nH]c2c(C(=O)O)cccc12	ZINC000587638675	EE	Annotated	Anodyne	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1-n1cc(C(=O)O)nn1	ZINC000587638682	EE	Annotated	Anodyne	
Nc1ccccc1-c1[nH]c2c(C(=O)O)cccc2c1[C@@H](N)C(=O)O	ZINC000587638835	EE	Annotated	Anodyne	
Nc1ccccc1-c1[nH]c2c(C(=O)O)cccc2c1[C@H](N)C(=O)O	ZINC000587638838	EE	Annotated	Anodyne	
CCn1nccc1-c1[nH]c2c(C(=O)O)cccc2c1C(=O)C(=O)OC	ZINC000587639089	EE	Annotated	Anodyne	
Cn1cc(-c2[nH]c3c(C(=O)O)cccc3c2N2CCOCC2)cn1	ZINC000587639102	EE	Annotated	Anodyne	
Cc1nn(C)cc1-c1[nH]c2c(C(=O)O)cccc2c1N1CCOCC1	ZINC000587639190	EE	Annotated	Anodyne	
CCn1cc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(=O)OC)cn1	ZINC000587639207	EE	Annotated	Anodyne	
COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1cc(C)on1	ZINC000587639230	EE	Annotated	Anodyne	
COC(=O)C(=O)c1c(-c2cc(C)on2)[nH]c2c(C(=O)O)cccc12	ZINC000587639256	EE	Annotated	Anodyne	
Cn1cc(C(=O)c2c(-c3cnn(C)c3)[nH]c3c(C(=O)O)cccc23)cn1	ZINC000587639370	EE	Annotated	Anodyne	
CCn1nccc1C(=O)c1c(C(=O)OC)[nH]c2c(C(=O)O)cccc12	ZINC000587639401	EE	Annotated	Anodyne	
Cc1[nH]c2c(C(=O)O)cccc2c1-n1c(=O)oc(=O)c2ccccc21	ZINC000587639436	EE	Annotated	Anodyne	
CCn1ccc(C(=O)c2c(C(=O)OC)[nH]c3c(C(=O)O)cccc23)n1	ZINC000587639482	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	ZINC000587645050	EE	Annotated	Bother	
CN(C)S(=O)(=O)c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	ZINC000587645343	EE	Annotated	Bother	
Cn1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2N2CCOCC2)cn1	ZINC000587647030	EE	Annotated	Bother	
Nc1ccccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1[C@H](N)C(=O)O	ZINC000587647048	EE	Annotated	Bother	
Nc1ccccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1[C@@H](N)C(=O)O	ZINC000587647051	EE	Annotated	Bother	
CCn1nccc1C(=O)c1c(C(=O)OC)[nH]c2cccc([N+](=O)[O-])c12	ZINC000587647342	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2cccc([N+](=O)[O-])c12	ZINC000587647345	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2cc([N+](=O)[O-])ccc12	ZINC000587647408	EE	Annotated	Bother	
Cn1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2N2CCOCC2)cn1	ZINC000587647439	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2cc([N+](=O)[O-])ccc12	ZINC000587647454	EE	Annotated	Bother	
CCn1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)C(=O)OC)cn1	ZINC000587647607	EE	Annotated	Bother	
Nc1c(O)cccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1[C@H](N)C(=O)O	ZINC000587647665	EE	Annotated	Bother	
Nc1c(O)cccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1[C@@H](N)C(=O)O	ZINC000587647666	EE	Annotated	Bother	
COC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)c1cnn(C)c1C	ZINC000587647674	EE	Annotated	Bother	
CCn1cc(C(=O)c2c(C(=O)OC)[nH]c3cccc([N+](=O)[O-])c23)cn1	ZINC000587647675	EE	Annotated	Bother	
CCn1ccc(C(=O)c2c(C(=O)OC)[nH]c3cccc([N+](=O)[O-])c23)n1	ZINC000587647752	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2cccc([N+](=O)[O-])c12	ZINC000587647794	EE	Annotated	Bother	
Nc1c(O)cccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1[C@H](N)C(=O)O	ZINC000587647796	EE	Annotated	Bother	
Nc1c(O)cccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1[C@@H](N)C(=O)O	ZINC000587647799	EE	Annotated	Bother	
CCn1nccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)C(=O)OC	ZINC000587647800	EE	Annotated	Bother	
CCn1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)C(=O)OC)n1	ZINC000587647932	EE	Annotated	Bother	
CCn1nccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)C(=O)OC	ZINC000587647946	EE	Annotated	Bother	
Nc1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1[C@H](N)C(=O)O	ZINC000587647967	EE	Annotated	Bother	
Nc1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1[C@@H](N)C(=O)O	ZINC000587647968	EE	Annotated	Bother	
CCn1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)C(=O)OC)n1	ZINC000587648038	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cc(C)on2)[nH]c2cccc([N+](=O)[O-])c12	ZINC000587648450	EE	Annotated	Bother	
CS(=O)(=O)c1ccc2[nH]c(C3(Cl)CC3)c(-n3cncn3)c2c1	ZINC000587648892	EE	Annotated	Anodyne	
COC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)c1ccncc1	ZINC000587649038	EE	Annotated	Bother	
COC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)c1cccnc1	ZINC000587649117	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cc(C)on2)[nH]c2cc([N+](=O)[O-])ccc12	ZINC000587649374	EE	Annotated	Bother	
COC(=O)C(=O)c1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12	ZINC000587649413	EE	Annotated	Bother	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1nc([N+](=O)[O-])cc1C	ZINC000587650744	EE	Annotated	Bother	
O=C(O)c1cc(Cl)nnc1-n1ncc2ccc(Cl)cc2c1=O	ZINC000587651150	EE	Annotated	Anodyne	
O=c1c2cc(Cl)ccc2cnn1-c1nc(Cl)nc2[nH]cnc12	ZINC000587651293	EE	Annotated	Anodyne	
Cc1c(O)ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1O	ZINC000587651527	EE	Annotated	Anodyne	
O=C(O)c1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	ZINC000587651650	EE	Annotated	Anodyne	
CN(C)c1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)ccn1	ZINC000587651654	EE	Annotated	Anodyne	
Nc1cc(CC(=O)n2ncc3ccc(Cl)cc3c2=O)ccc1O	ZINC000587651731	EE	Annotated	Anodyne	
Cc1nn(C)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1Cl	ZINC000587651836	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NCC(=O)n1ncc2ccc(Cl)cc2c1=O	ZINC000587651891	EE	Annotated	Anodyne	
O=C(Nc1ccc(F)cc1)C(=O)n1ncc2ccc(Cl)cc2c1=O	ZINC000587651908	EE	Annotated	Anodyne	
Cc1c(Cl)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)nn1C	ZINC000587651922	EE	Annotated	Anodyne	
O=C(c1ccc2c(c1)OCO2)n1ncc2ccc(Cl)cc2c1=O	ZINC000587651990	EE	Annotated	Anodyne	
CC(=O)Nc1cncc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1	ZINC000587652035	EE	Annotated	Anodyne	
O=C(NCC(=O)n1ncc2ccc(Cl)cc2c1=O)c1ccccc1	ZINC000587652174	EE	Annotated	Anodyne	
O=c1c2cc(Cl)ccc2cnn1-c1nc(-c2cccnc2)no1	ZINC000587652234	EE	Annotated	Anodyne	
O=C(c1cc(C(F)(F)F)n[nH]1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587652266	EE	Annotated	Anodyne	
Nc1c(F)c(F)nc(-n2ncc3ccc(Cl)cc3c2=O)c1F	ZINC000587652306	EE	Annotated	Anodyne	
O=C(COc1ccccc1O)n1ncc2ccc(Cl)cc2c1=O	ZINC000587652436	EE	Annotated	Anodyne	
CCOc1oc(C(=O)n2ncc3ccc(Cl)cc3c2=O)nc1C	ZINC000587652437	EE	Annotated	Anodyne	
CN(C)Cc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)o1	ZINC000587652621	EE	Annotated	Anodyne	
O=c1c2cc(Cl)ccc2cnn1-c1nc(-c2ccncc2)no1	ZINC000587652779	EE	Annotated	Anodyne	
C[C@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)n1cc([N+](=O)[O-])cn1	ZINC000587652785	EE	Annotated	Bother	
C[C@@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)n1cc([N+](=O)[O-])cn1	ZINC000587652786	EE	Annotated	Bother	
Cn1ccc(-c2ccnc(-n3ncc4ccc(Cl)cc4c3=O)n2)n1	ZINC000587652886	EE	Annotated	Anodyne	
CCOC(=O)c1cnc(-n2ncc3ccc(Cl)cc3c2=O)nc1C	ZINC000587653213	EE	Annotated	Anodyne	
Nc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc([N+](=O)[O-])c1	ZINC000587653466	EE	Annotated	Bother	
CS(=O)(=O)c1ccccc1-n1ncc2ccc(Cl)cc2c1=O	ZINC000587653500	EE	Annotated	Anodyne	
O=C(NCC(=O)n1ncc2ccc(Cl)cc2c1=O)c1cccs1	ZINC000587653531	EE	Annotated	Anodyne	
O=C(c1cccc([N+](=O)[O-])c1O)n1ncc2ccc(Cl)cc2c1=O	ZINC000587653639	EE	Annotated	Bother	
O=c1c2cc(Cl)ccc2cnn1C(=S)NCCc1ccccn1	ZINC000587653708	EE	Annotated	Anodyne	
O=C(c1cc(-c2cc[nH]c2)[nH]n1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587654074	EE	Annotated	Anodyne	
O=C(c1cc(-c2ccc[nH]2)[nH]n1)n1ncc2ccc(Cl)cc2c1=O	ZINC000587654909	EE	Annotated	Anodyne	
C[C@H]1CN(CCC(=O)n2ncc3ccc(Cl)cc3c2=O)C[C@H](C)O1	ZINC000587655122	EE	Annotated	Anodyne	
C[C@H]1CN(CCC(=O)n2ncc3ccc(Cl)cc3c2=O)C[C@@H](C)O1	ZINC000587655123	EE	Annotated	Anodyne	
C[C@@H]1CN(CCC(=O)n2ncc3ccc(Cl)cc3c2=O)C[C@@H](C)O1	ZINC000587655124	EE	Annotated	Anodyne	
O=C(c1n[nH]c2c1CCCC2)n1ncc2ccc(Cl)cc2c1=O	ZINC000587655190	EE	Annotated	Anodyne	
Cc1[nH]nc2ncc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc12	ZINC000587655208	EE	Annotated	Anodyne	
O=C1CCCCCN1CC(=O)n1ncc2ccc(Cl)cc2c1=O	ZINC000587655220	EE	Annotated	Anodyne	
COC(=O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	ZINC000587656353	EE	Annotated	Anodyne	
O=C(CCO)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	ZINC000587657328	EE	Annotated	Anodyne	
NC(=O)CCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587658824	EE	Annotated	Anodyne	
COC(=O)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587658864	EE	Annotated	Anodyne	
COCCNC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587660168	EE	Annotated	Anodyne	
O=C(c1nc[nH]n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587660934	EE	Annotated	Anodyne	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nncc(O)n1	ZINC000587661890	EE	Annotated	Anodyne	
O=C(c1cnn[nH]1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	ZINC000587662170	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN(C)CCO)N1	ZINC000587738936	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN(C)CCO)N1	ZINC000587738937	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN(C)CCO)N1	ZINC000587738938	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN(C)CCO)N1	ZINC000587738939	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN(C)CCO)N1	ZINC000587738944	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN(C)CCO)N1	ZINC000587738945	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN(C)CCO)N1	ZINC000587738946	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN(C)CCO)N1	ZINC000587738947	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC[C@@H]2C#N)N1	ZINC000587739116	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC[C@H]2C#N)N1	ZINC000587739117	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC[C@H]2C#N)N1	ZINC000587739118	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC[C@@H]2C#N)N1	ZINC000587739119	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)N(C)C)N1	ZINC000587741670	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)N(C)C)N1	ZINC000587741677	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)N(C)C)N1	ZINC000587741680	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)N(C)C)N1	ZINC000587741683	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N)nc2)N1	ZINC000587742803	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N)nc2)N1	ZINC000587742804	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N)nc2)N1	ZINC000587742805	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N)nc2)N1	ZINC000587742806	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)N(C)C)N1	ZINC000587743151	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)N(C)C)N1	ZINC000587743152	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)N(C)C)N1	ZINC000587743153	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)N(C)C)N1	ZINC000587743154	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587743752	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587743777	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587743779	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587743780	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nonc2N)N1	ZINC000587743793	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nonc2N)N1	ZINC000587743816	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nonc2N)N1	ZINC000587743818	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nonc2N)N1	ZINC000587743821	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nonc2N)N1	ZINC000587744072	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nonc2N)N1	ZINC000587744074	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nonc2N)N1	ZINC000587744075	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nonc2N)N1	ZINC000587744078	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC[C@@H]2C#N)N1	ZINC000587744415	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC[C@H]2C#N)N1	ZINC000587744416	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC[C@H]2C#N)N1	ZINC000587744417	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC[C@@H]2C#N)N1	ZINC000587744418	EE	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cncnc2N)N1	ZINC000587745733	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cncnc2N)N1	ZINC000587745734	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cncnc2N)N1	ZINC000587745736	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cncnc2N)N1	ZINC000587745739	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587746187	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587746188	EE	Annotated	Anodyne	
CNC(=O)C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587746189	EE	Annotated	Anodyne	
CNC(=O)C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587746190	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cncnc2N)N1	ZINC000587746618	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cncnc2N)N1	ZINC000587746619	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cncnc2N)N1	ZINC000587746620	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cncnc2N)N1	ZINC000587746621	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)[N+](=O)[O-])N1	ZINC000587747089	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)[N+](=O)[O-])N1	ZINC000587747103	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)[N+](=O)[O-])N1	ZINC000587747105	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)[N+](=O)[O-])N1	ZINC000587747106	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)[N+](=O)[O-])N1	ZINC000587747116	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)[N+](=O)[O-])N1	ZINC000587747118	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)[N+](=O)[O-])N1	ZINC000587747119	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)[N+](=O)[O-])N1	ZINC000587747121	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN)(CCC(=O)O)N1	ZINC000587747561	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN)(CCC(=O)O)N1	ZINC000587747562	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN)(CCC(=O)O)N1	ZINC000587747563	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN)(CCC(=O)O)N1	ZINC000587747564	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N)nc2)N1	ZINC000587748270	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N)nc2)N1	ZINC000587748272	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N)nc2)N1	ZINC000587748274	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N)nc2)N1	ZINC000587748276	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN)(CCC(=O)O)N1	ZINC000587750347	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN)(CCC(=O)O)N1	ZINC000587750351	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN)(CCC(=O)O)N1	ZINC000587750354	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN)(CCC(=O)O)N1	ZINC000587750357	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nncn2C)N1	ZINC000587752104	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nncn2C)N1	ZINC000587752105	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nncn2C)N1	ZINC000587752106	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nncn2C)N1	ZINC000587752107	EE	Annotated	Anodyne	
CC(=O)NC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587752215	EE	Annotated	Anodyne	
CC(=O)NC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587752216	EE	Annotated	Anodyne	
CC(=O)NC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587752217	EE	Annotated	Anodyne	
CC(=O)NC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587752218	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nncn2C)N1	ZINC000587752459	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nncn2C)N1	ZINC000587752460	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nncn2C)N1	ZINC000587752461	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nncn2C)N1	ZINC000587752463	EE	Annotated	Anodyne	
CC(=O)NC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755422	EE	Annotated	Anodyne	
CC(=O)NC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755423	EE	Annotated	Anodyne	
CC(=O)NC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755425	EE	Annotated	Anodyne	
CC(=O)NC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755427	EE	Annotated	Anodyne	
CON(C)C(=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755813	EE	Annotated	Anodyne	
CON(C)C(=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755818	EE	Annotated	Anodyne	
CON(C)C(=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755819	EE	Annotated	Anodyne	
CON(C)C(=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587755820	EE	Annotated	Anodyne	
CON(C)C(=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587757392	EE	Annotated	Anodyne	
CON(C)C(=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587757395	EE	Annotated	Anodyne	
CON(C)C(=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587757397	EE	Annotated	Anodyne	
CON(C)C(=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587757399	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnnn2C)N1	ZINC000587758342	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnnn2C)N1	ZINC000587758344	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnnn2C)N1	ZINC000587758346	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnnn2C)N1	ZINC000587758348	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnnn2C)N1	ZINC000587758397	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnnn2C)N1	ZINC000587758398	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnnn2C)N1	ZINC000587758400	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnnn2C)N1	ZINC000587758402	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncnn2C)N1	ZINC000587759362	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncnn2C)N1	ZINC000587759363	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncnn2C)N1	ZINC000587759364	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncnn2C)N1	ZINC000587759365	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncnn2C)N1	ZINC000587759738	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncnn2C)N1	ZINC000587759740	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncnn2C)N1	ZINC000587759741	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncnn2C)N1	ZINC000587759742	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nn2)N1	ZINC000587760694	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nn2)N1	ZINC000587760695	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nn2)N1	ZINC000587760696	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nn2)N1	ZINC000587760697	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)nn2)N1	ZINC000587761742	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nn2)N1	ZINC000587761744	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)nn2)N1	ZINC000587761745	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nn2)N1	ZINC000587761746	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C)C2=O)N1	ZINC000587764881	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C)C2=O)N1	ZINC000587764886	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C)C2=O)N1	ZINC000587764888	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C)C2=O)N1	ZINC000587764890	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C)C2=O)N1	ZINC000587771707	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C)C2=O)N1	ZINC000587771708	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C)C2=O)N1	ZINC000587771711	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C)C2=O)N1	ZINC000587771714	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CN2CCOCC2)N1	ZINC000587772451	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CN2CCOCC2)N1	ZINC000587772456	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CN2CCOCC2)N1	ZINC000587772458	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CN2CCOCC2)N1	ZINC000587772461	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CN2CCOCC2)N1	ZINC000587774013	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CN2CCOCC2)N1	ZINC000587774014	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CN2CCOCC2)N1	ZINC000587774016	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CN2CCOCC2)N1	ZINC000587774018	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2ccc(I)cc2[nH]1	ZINC000587777334	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1	ZINC000587777343	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2cc(C(=O)OC)cc(Br)c2[nH]1	ZINC000587777354	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	ZINC000587777506	EE	Annotated	Clean	
CCOC(=O)Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	ZINC000587777592	EE	Annotated	Bother	
CCOC(=O)Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	ZINC000587777748	EE	Annotated	Bother	
CCOC(=O)Cc1nc2cccc(I)c2[nH]1	ZINC000587777790	EE	Annotated	Anodyne	
CCOCCOCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587778037	EE	Annotated	Anodyne	
CCOCCOCc1nc2cc(I)cnc2[nH]1	ZINC000587779312	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(COC/C=C/c3ccccc3)[nH]c12	ZINC000587780993	EE	Annotated	Anodyne	
NS(=O)(=O)c1cccc2nc(COC/C=C\c3ccccc3)[nH]c12	ZINC000587780996	EE	Annotated	Anodyne	
CCOc1ccccc1OCc1nc2cccc(S(N)(=O)=O)c2[nH]1	ZINC000587781206	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1	ZINC000587781415	EE	Annotated	Anodyne	
NS(=O)(=O)c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1	ZINC000587781416	EE	Annotated	Anodyne	
CCOc1ccccc1OCc1nc2ccc(S(N)(=O)=O)cc2[nH]1	ZINC000587781958	EE	Annotated	Anodyne	
O=C(Cc1nc2nc(Br)c[nH]c-2n1)OCc1ccccc1	ZINC000587782155	EE	Annotated	Anodyne	
O=C(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)OCc1ccccc1	ZINC000587782193	EE	Annotated	Anodyne	
O=C(Cc1nc2c(S)nc(S)nc2[nH]1)OCc1ccccc1	ZINC000587782195	EE	Annotated	Anodyne	
O=C1COc2cc3[nH]c(CC(=O)OCc4ccccc4)nc3cc2N1	ZINC000587782233	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(CC(=O)OCc3ccccc3)nc12	ZINC000587782943	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(CC(=O)OCc3ccccc3)[nH]c2cn1	ZINC000587782944	EE	Annotated	Anodyne	
COC(=O)Cc1ccccc1-c1nc2c(C(=O)OC)ccnc2[nH]1	ZINC000587782992	EE	Annotated	Anodyne	
COC(=O)Cc1ccccc1-c1nc2nc(Br)c[nH]c-2n1	ZINC000587783059	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(CCOCC4CC4)[nH]c3c2)NNC(=O)C1	ZINC000587783125	EE	Annotated	Anodyne	
COC(=O)Cc1ccccc1-c1nc2cc(C(=O)OC)ncc2[nH]1	ZINC000587783321	EE	Annotated	Anodyne	
COC(=O)Cc1ccccc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3	ZINC000587783459	EE	Annotated	Anodyne	
COC(=O)Cc1ccccc1-c1nc2ccc(C(=O)OC)nc2[nH]1	ZINC000587783534	EE	Annotated	Anodyne	
COC(=O)Cc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1	ZINC000587783606	EE	Annotated	Anodyne	
COc1cc(/C=C\c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc(O)c1O	ZINC000587784621	EE	Annotated	Clean	
COc1cc(/C=C/c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc(O)c1O	ZINC000587784626	EE	Annotated	Clean	
COC(=O)c1cc2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2cn1	ZINC000587784754	EE	Annotated	Anodyne	
COc1cc(-c2nc3c(S)nc(S)nc3[nH]2)cc(OC)c1O	ZINC000587785216	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2n1	ZINC000587785286	EE	Annotated	Anodyne	
COC(=O)C[C@H](C)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000587785831	EE	Annotated	Anodyne	
COc1cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc(OC)c1O	ZINC000587785953	EE	Annotated	Anodyne	
COc1cccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1O	ZINC000587786074	EE	Annotated	Anodyne	
COC(=O)c1cc2nc(/C=C\c3cc(O)c(O)c(OC)c3)[nH]c2cn1	ZINC000587786258	EE	Annotated	Clean	
COC(=O)c1cc2nc(/C=C/c3cc(O)c(O)c(OC)c3)[nH]c2cn1	ZINC000587786261	EE	Annotated	Clean	
COC(=O)c1ccnc2[nH]c(/C=C\c3cc(O)c(O)c(OC)c3)nc12	ZINC000587786264	EE	Annotated	Clean	
COC(=O)c1ccnc2[nH]c(/C=C/c3cc(O)c(O)c(OC)c3)nc12	ZINC000587786266	EE	Annotated	Clean	
COc1ccc(C)cc1C(=O)CCc1nc2c(O)nc(S)nc2[nH]1	ZINC000587786413	EE	Annotated	Anodyne	
COc1cc(/C=C\c2nc3cncc([N+](=O)[O-])c3[nH]2)cc(O)c1O	ZINC000587786451	EE	Annotated	Clean	
COc1cc(/C=C/c2nc3cncc([N+](=O)[O-])c3[nH]2)cc(O)c1O	ZINC000587786452	EE	Annotated	Clean	
COC(=O)c1cc2[nH]c(-c3c(C=O)ccc(OC)c3OC)nc2cn1	ZINC000587787599	EE	Annotated	Anodyne	
COC(=O)C[C@H](C)Cc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	ZINC000587788004	EE	Annotated	Anodyne	
COc1ccc(C)cc1C(=O)CCc1nc2nc(C#N)c(C#N)nc2[nH]1	ZINC000587788036	EE	Annotated	Mild	
COc1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(OC)c1C	ZINC000587788315	EE	Annotated	Anodyne	
COC[C@]1(CC(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789210	EE	Annotated	Anodyne	
COC[C@@]1(CC(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789212	EE	Annotated	Anodyne	
COC[C@]1(CC(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789213	EE	Annotated	Anodyne	
COC[C@@]1(CC(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587789215	EE	Annotated	Anodyne	
CC1=CC(=O)[C@]2(CN1)N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587791507	EE	Annotated	Mild	
CC1=CC(=O)[C@@]2(CN1)N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587791509	EE	Annotated	Mild	
CC1=CC(=O)[C@]2(CN1)N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587791510	EE	Annotated	Mild	
CC1=CC(=O)[C@@]2(CN1)N[C@@H](C)Cc1cc(Br)c(F)cc12	ZINC000587791512	EE	Annotated	Mild	
CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)CN1	ZINC000587791519	EE	Annotated	Anodyne	
CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)CN1	ZINC000587791520	EE	Annotated	Anodyne	
CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)CN1	ZINC000587791521	EE	Annotated	Anodyne	
CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)CN1	ZINC000587791523	EE	Annotated	Anodyne	
COc1ccc(C=O)c(-c2nc3ncc([N+](=O)[O-])cc3[nH]2)c1OC	ZINC000587791605	EE	Annotated	Bother	
C[C@H]1CNC(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587791630	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)NC[C@H]2C)N1	ZINC000587791633	EE	Annotated	Anodyne	
C[C@H]1CNC(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587791637	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)NC[C@H]2C)N1	ZINC000587791639	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC[C@@H]2C#N)N1	ZINC000587792170	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC[C@H]2C#N)N1	ZINC000587792178	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC[C@@H]2C#N)N1	ZINC000587792179	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC[C@H]2C#N)N1	ZINC000587792181	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587792916	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=CN[C@@H]2C	ZINC000587792919	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	ZINC000587792921	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C=CN[C@@H]2C	ZINC000587792923	EE	Annotated	Mild	
C[C@H]1CNC(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587793076	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)NC[C@H]2C)N1	ZINC000587793078	EE	Annotated	Anodyne	
C[C@H]1CNC(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587793081	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)NC[C@H]2C)N1	ZINC000587793084	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(-c3c(C=O)ccc(OC)c3OC)nc2n1	ZINC000587793184	EE	Annotated	Anodyne	
COc1ccc(OC)c(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1OC	ZINC000587793895	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC[C@@H]2C#N)N1	ZINC000587794324	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNC[C@H]2C#N)N1	ZINC000587794325	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNC[C@@H]2C#N)N1	ZINC000587794326	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC[C@H]2C#N)N1	ZINC000587794327	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC(=O)C2)N1	ZINC000587794980	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC(=O)C2)N1	ZINC000587794990	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC(=O)C2)N1	ZINC000587794991	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC(=O)C2)N1	ZINC000587794992	EE	Annotated	Anodyne	
C[C@@H]1NC=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O	ZINC000587795285	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN[C@H](C)C2=O)N1	ZINC000587795287	EE	Annotated	Anodyne	
C[C@@H]1NC=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O	ZINC000587795289	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN[C@H](C)C2=O)N1	ZINC000587795291	EE	Annotated	Anodyne	
COc1ccc(C=O)c(-c2nc3c(S)nc(S)nc3[nH]2)c1OC	ZINC000587796130	EE	Annotated	Anodyne	
COC[C@]1(CC(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587796179	EE	Annotated	Anodyne	
COC[C@@]1(CC(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587796181	EE	Annotated	Anodyne	
COC[C@]1(CC(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587796183	EE	Annotated	Anodyne	
COC[C@@]1(CC(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587796185	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNC(=O)C2)N1	ZINC000587797447	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC(=O)C2)N1	ZINC000587797449	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNC(=O)C2)N1	ZINC000587797450	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC(=O)C2)N1	ZINC000587797452	EE	Annotated	Anodyne	
C[C@@H]1NC=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O	ZINC000587798025	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN[C@H](C)C2=O)N1	ZINC000587798029	EE	Annotated	Anodyne	
C[C@@H]1NC=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O	ZINC000587798032	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN[C@H](C)C2=O)N1	ZINC000587798035	EE	Annotated	Anodyne	
CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)CN1	ZINC000587798077	EE	Annotated	Anodyne	
CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)CN1	ZINC000587798081	EE	Annotated	Anodyne	
CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)CN1	ZINC000587798083	EE	Annotated	Anodyne	
CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)CN1	ZINC000587798087	EE	Annotated	Anodyne	
COc1ccc(C=O)c(-c2nc3c([N+](=O)[O-])cncc3[nH]2)c1OC	ZINC000587799400	EE	Annotated	Bother	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)NCC2(C)C	ZINC000587799426	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)NCC2(C)C	ZINC000587799427	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)NCC2(C)C	ZINC000587799428	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)NCC2(C)C	ZINC000587799429	EE	Annotated	Anodyne	
CC1=CC(=O)[C@@]2(CN1)N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587799460	EE	Annotated	Mild	
CC1=CC(=O)[C@]2(CN1)N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587799462	EE	Annotated	Mild	
CC1=CC(=O)[C@@]2(CN1)N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587799464	EE	Annotated	Mild	
CC1=CC(=O)[C@]2(CN1)N[C@@H](C)Cc1ccc(F)c(Br)c12	ZINC000587799466	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587799521	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C=CN[C@@H]2C	ZINC000587799523	EE	Annotated	Mild	
C[C@@H]1NC=CC(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	ZINC000587799524	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C=CN[C@@H]2C	ZINC000587799526	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)NCC2(C)C	ZINC000587799858	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)NCC2(C)C	ZINC000587799860	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)NCC2(C)C	ZINC000587799862	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)NCC2(C)C	ZINC000587799864	EE	Annotated	Anodyne	
COC(=O)[C@H](C=O)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587803836	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587803865	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	ZINC000587803867	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	ZINC000587803868	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587804281	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	ZINC000587804282	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587804283	EE	Annotated	Mild	
COC(=O)[C@H](C=O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	ZINC000587804284	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC=O)(C(=O)O)N1	ZINC000587825286	EE	Annotated	Mild	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC=O)(C(=O)O)N1	ZINC000587825287	EE	Annotated	Mild	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC=O)(C(=O)O)N1	ZINC000587825288	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC=O)(C(=O)O)N1	ZINC000587825289	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC=O)(C(=O)O)N1	ZINC000587828366	EE	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC=O)(C(=O)O)N1	ZINC000587828369	EE	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC=O)(C(=O)O)N1	ZINC000587828370	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC=O)(C(=O)O)N1	ZINC000587828528	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2C(CCO)(CCO)N1	ZINC000587828765	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2C(CCO)(CCO)N1	ZINC000587828768	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2C(CCO)(CCO)N1	ZINC000587829544	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2C(CCO)(CCO)N1	ZINC000587829546	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@H](O)OC2)N1	ZINC000587829816	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@H](O)OC2)N1	ZINC000587829819	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@H](O)OC2)N1	ZINC000587829822	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@H](O)OC2)N1	ZINC000587829823	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=COCC2=O)N1	ZINC000587834259	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=COCC2=O)N1	ZINC000587834262	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=COCC2=O)N1	ZINC000587834265	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=COCC2=O)N1	ZINC000587834267	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@H](O)OC2)N1	ZINC000587834735	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@H](O)OC2)N1	ZINC000587834736	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@H](O)OC2)N1	ZINC000587834737	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@H](O)OC2)N1	ZINC000587834738	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC=CC2=O)N1	ZINC000587835164	EE	Annotated	Mild	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC=CC2=O)N1	ZINC000587835166	EE	Annotated	Mild	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC=CC2=O)N1	ZINC000587835167	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC=CC2=O)N1	ZINC000587835169	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=COCC2=O)N1	ZINC000587836443	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=COCC2=O)N1	ZINC000587836444	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=COCC2=O)N1	ZINC000587836445	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=COCC2=O)N1	ZINC000587836446	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC=CC2=O)N1	ZINC000587836679	EE	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC=CC2=O)N1	ZINC000587836680	EE	Annotated	Mild	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC=CC2=O)N1	ZINC000587836681	EE	Annotated	Mild	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC=CC2=O)N1	ZINC000587836682	EE	Annotated	Mild	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COCC(=O)C2)N1	ZINC000587837033	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COCC(=O)C2)N1	ZINC000587837034	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COCC(=O)C2)N1	ZINC000587837035	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COCC(=O)C2)N1	ZINC000587837036	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COCC(=O)C2)N1	ZINC000587837073	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COCC(=O)C2)N1	ZINC000587837074	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COCC(=O)C2)N1	ZINC000587837075	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COCC(=O)C2)N1	ZINC000587837076	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)C2)N1	ZINC000587843706	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)C2)N1	ZINC000587843711	EE	Annotated	Anodyne	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)C2)N1	ZINC000587843713	EE	Annotated	Anodyne	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)C2)N1	ZINC000587843714	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)C2)N1	ZINC000587847798	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)C2)N1	ZINC000587847799	EE	Annotated	Anodyne	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)C2)N1	ZINC000587847800	EE	Annotated	Anodyne	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)C2)N1	ZINC000587847802	EE	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCC(N)=O	ZINC000587862861	EE	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nncc(O)n1	ZINC000587863196	EE	Annotated	Anodyne	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nc[nH]n1	ZINC000587863462	EE	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(N)=O	ZINC000587864819	EE	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CC(N)=O	ZINC000587864875	EE	Annotated	Anodyne	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nncn1N	ZINC000587865594	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN(C)C	ZINC000587867215	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ncccn1	ZINC000587867578	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(C)(C)O	ZINC000587867694	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnccn1	ZINC000587867700	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccnn1	ZINC000587867896	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccncn1	ZINC000587867926	EE	Annotated	Anodyne	
CCOC(=O)C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC	ZINC000587868267	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@@H](C)O	ZINC000587868293	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@H](C)O	ZINC000587868294	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCO	ZINC000587868328	EE	Annotated	Anodyne	
COCCNC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC	ZINC000587868641	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(O)ncn1	ZINC000587868666	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccnc(O)n1	ZINC000587868745	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NCCCN1	ZINC000587869560	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn[nH]c1	ZINC000587869594	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnc[nH]1	ZINC000587869875	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc[nH]n1	ZINC000587870180	EE	Annotated	Anodyne	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1CCS(C)(=O)=O	ZINC000587870249	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCCCC(=O)NN	ZINC000587871082	EE	Annotated	Reactive	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C(=O)NN)ccn1	ZINC000587871131	EE	Annotated	Reactive	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc([N+](=O)[O-])n[nH]1	ZINC000587871217	EE	Annotated	Bother	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccnc(NN)c1	ZINC000587871298	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1c(N)cnn1C	ZINC000587871651	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(NN)n1	ZINC000587871676	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)C(=O)N1CCCC1	ZINC000587871734	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncc([N+](=O)[O-])c(N)n1	ZINC000587871956	EE	Annotated	Bother	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CC(=O)N(C)C1	ZINC000587872044	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CC(=O)N(C)C1	ZINC000587872049	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1n[nH]cc1[N+](=O)[O-]	ZINC000587872280	EE	Annotated	Bother	
CCOc1cc(-c2cccc(F)c2)nn1-c1cccc(C(=O)NN)n1	ZINC000587872292	EE	Annotated	Reactive	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(O)c2c[nH]nc2n1	ZINC000587872297	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Nc1noc(C)n1	ZINC000587872406	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(O)nn1	ZINC000587872541	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(=O)n(CC)c(O)n1	ZINC000587872624	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn(C)c1N	ZINC000587873000	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCCC1=O	ZINC000587873090	EE	Annotated	Anodyne	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)N1CCN(C)CC1	ZINC000587873398	EE	Annotated	Anodyne	
O=C(NCC(=O)n1nc2cc1oc1ccc(F)cc21)c1cccnc1	ZINC000587873577	EE	Annotated	Anodyne	
O=C(NCc1ccco1)C(=O)n1nc2cc1oc1ccc(F)cc21	ZINC000587873602	EE	Annotated	Anodyne	
O=C(Cc1cc(O)nc(O)n1)n1nc2cc1oc1ccc(F)cc21	ZINC000587873906	EE	Annotated	Anodyne	
O=C(CCn1cnc([N+](=O)[O-])n1)n1nc2cc1oc1ccc(F)cc21	ZINC000587874481	EE	Annotated	Bother	
O=C(Cn1ccc([N+](=O)[O-])n1)n1nc2cc1oc1ccc(F)cc21	ZINC000587874760	EE	Annotated	Bother	
O=C([C@@H]1CN2CCC[C@@H]2CO1)n1nc2cc1oc1ccc(F)cc21	ZINC000587874813	EE	Annotated	Anodyne	
O=C([C@H]1CN2CCC[C@@H]2CO1)n1nc2cc1oc1ccc(F)cc21	ZINC000587874815	EE	Annotated	Anodyne	
O=C([C@@H]1CN2CCC[C@H]2CO1)n1nc2cc1oc1ccc(F)cc21	ZINC000587874816	EE	Annotated	Anodyne	
O=C([C@H]1CN2CCC[C@H]2CO1)n1nc2cc1oc1ccc(F)cc21	ZINC000587874817	EE	Annotated	Anodyne	
O=C(Cn1cc([N+](=O)[O-])cn1)n1nc2cc1oc1ccc(F)cc21	ZINC000587875118	EE	Annotated	Bother	
Cn1cc(C(=O)O)c(C(=O)n2nc3cc2oc2ccc(F)cc32)n1	ZINC000587875384	EE	Annotated	Anodyne	
O=C(C[C@H]1CCS(=O)(=O)C1)n1nc2cc1oc1ccc(F)cc21	ZINC000587875740	EE	Annotated	Anodyne	
O=C(C[C@@H]1CCS(=O)(=O)C1)n1nc2cc1oc1ccc(F)cc21	ZINC000587875745	EE	Annotated	Anodyne	
CN1CCN(CCC(=O)n2nc3cc2oc2ccc(F)cc32)CC1	ZINC000587875754	EE	Annotated	Anodyne	
Cn1cc([N+](=O)[O-])c(C(=O)n2nc3cc2oc2ccc(F)cc32)n1	ZINC000587875921	EE	Annotated	Bother	
Cn1ncc([N+](=O)[O-])c1C(=O)n1nc2cc1oc1ccc(F)cc21	ZINC000587875935	EE	Annotated	Bother	
O=C([C@@H]1CCc2nncn2C1)n1nc2cc1oc1ccc(F)cc21	ZINC000587876252	EE	Annotated	Anodyne	
O=C([C@H]1CCc2nncn2C1)n1nc2cc1oc1ccc(F)cc21	ZINC000587876260	EE	Annotated	Anodyne	
O=C1C=CC(=O)N1CCCC(=O)n1nc2cc1oc1ccc(F)cc21	ZINC000587876615	EE	Annotated	Anodyne	
COC(=O)c1cnn(CC(=O)n2nc3cc2oc2ccc(F)cc32)c1	ZINC000587876682	EE	Annotated	Anodyne	
O=C(CN1CCN2CCC[C@@H]2C1)n1nc2cc1oc1ccc(F)cc21	ZINC000587877088	EE	Annotated	Anodyne	
O=C(CN1CCN2CCC[C@H]2C1)n1nc2cc1oc1ccc(F)cc21	ZINC000587877089	EE	Annotated	Anodyne	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1N	ZINC000587885286	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1N	ZINC000587900393	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c(C)nn(CCC(N)=O)c1C	ZINC000587902218	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c(C)nn([C@H](C)C(=O)NN)c1C	ZINC000587902390	EE	Annotated	Reactive	
COc1ccc(Cl)cc1C#Cc1c(C)nn([C@@H](C)C(=O)NN)c1C	ZINC000587902396	EE	Annotated	Reactive	
COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2nn[nH]n2)c1C	ZINC000587902515	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])nn(C)c1C(=O)O	ZINC000587902996	EE	Annotated	Mild	
CNc1nc(OC)c(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC	ZINC000587903440	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cccnc1-n1cnc(N)n1	ZINC000587903564	EE	Annotated	Mild	
COC(=O)c1[nH]nc([N+](=O)[O-])c1C#Cc1cc(Cl)ccc1OC	ZINC000587903779	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1Cl)=C(O)C(=O)N=2	ZINC000587907419	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCC(O)CC2)nc1	ZINC000587908070	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(O[C@H]2CCNC2)nc1	ZINC000587908076	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(O[C@@H]2CCNC2)nc1	ZINC000587908079	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCC[C@H](O)C2)nc1	ZINC000587908288	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCC[C@@H](O)C2)nc1	ZINC000587908291	EE	Annotated	Mild	
COCCCNc1ncc(C#Cc2cc(Cl)ccc2OC)cn1	ZINC000587908479	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(N2CC[C@H](O)C2)nc1	ZINC000587908485	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnc(N2CC[C@@H](O)C2)nc1	ZINC000587908486	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[nH]c(=O)c(=O)n2C	ZINC000587908634	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2ncnn2C)c1	ZINC000587908939	EE	Annotated	Mild	
CN[C@@](C)(C#N)Cn1cc(C#Cc2cc(Cl)ccc2OC)cn1	ZINC000587909104	EE	Annotated	Mild	
CN[C@](C)(C#N)Cn1cc(C#Cc2cc(Cl)ccc2OC)cn1	ZINC000587909107	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cn(-c2ncccn2)nc1N	ZINC000587909616	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnn(Cn2cc(N)cn2)c1	ZINC000587909692	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)nn2cccnc12	ZINC000587911233	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)nn2c1OCCC2	ZINC000587911469	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cc2nc(N)oc12	ZINC000587911743	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)O[C@H]1O	ZINC000587911987	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)O[C@@H]1O	ZINC000587911988	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c(O)nc(=O)n(CC(C)C)c1N	ZINC000587912002	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#CC1=C(Br)[C@H](O)OC1=O	ZINC000587912061	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#CC1=CN2C(=O)CC(=O)N=C2C=C1	ZINC000587912062	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c2nnnn2c1	ZINC000587912068	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#CC1=C(Br)[C@@H](O)OC1=O	ZINC000587912069	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)NC1=O	ZINC000587912179	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1[nH][nH]c2nc(=N)nc(Cl)c1-2	ZINC000587912307	EE	Annotated	Mild	
C=CCn1ncc(OC)c(C#Cc2cc(Cl)ccc2OC)c1=O	ZINC000587912335	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1c(C)c(C#N)c(=O)n(N)c1C	ZINC000587912355	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cn2cnnc12	ZINC000587912436	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(=O)n(C)c1C	ZINC000587912481	EE	Annotated	Mild	
CCCCn1c(N)c(C#Cc2cc(Cl)ccc2OC)c(O)nc1=O	ZINC000587912556	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cn2cc(C(=O)O)nc2cn1	ZINC000587912603	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCNCC2)o1	ZINC000587912716	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cc(F)cc2[nH]c(=O)c(=O)[nH]c12	ZINC000587917879	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)s1	ZINC000587918297	EE	Annotated	Mild	
COc1ccc(Cl)cc1C#Cc1cnn(C)c1S(=O)(=O)Cl	ZINC000587918484	EE	Annotated	Unstable	
CS(=O)(=O)Nc1ccc(-c2csc(CC(N)=S)n2)cc1	ZINC000587923608	EE	Annotated	Anodyne	
COCCc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1	ZINC000587923662	EE	Annotated	Anodyne	
C/C(N)=C(/C#N)c1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	ZINC000587923683	EE	Annotated	Reactive	
C/C(N)=C(\C#N)c1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	ZINC000587923684	EE	Annotated	Reactive	
CC(=O)OCc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	ZINC000587923729	EE	Annotated	Anodyne	
CN(c1ccc(-c2csc(CCCO)n2)cc1)S(C)(=O)=O	ZINC000587923733	EE	Annotated	Anodyne	
CN(c1ccc(-c2csc(-c3c[nH]nc3N)n2)cc1)S(C)(=O)=O	ZINC000587923776	EE	Annotated	Anodyne	
CC(=O)OCc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1	ZINC000587923929	EE	Annotated	Anodyne	
C/C(N)=C(/C#N)c1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1	ZINC000587923949	EE	Annotated	Reactive	
C/C(N)=C(\C#N)c1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1	ZINC000587923950	EE	Annotated	Reactive	
CN(c1ccc(-c2csc(CC(N)=S)n2)cc1)S(C)(=O)=O	ZINC000587923975	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	ZINC000587924031	EE	Annotated	Anodyne	
CS(=O)(=O)Nc1ccc(-c2csc(-c3cncnc3N)n2)cc1	ZINC000587924065	EE	Annotated	Anodyne	
COc1ccc(C[C@H](C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	ZINC000587926082	EE	Annotated	Mild	
COc1ccc(C[C@@H](C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	ZINC000587926092	EE	Annotated	Mild	
COc1ccc(OC)c(-c2nc3c(O)nc(S)nc3[nH]2)c1OC	ZINC000587926102	EE	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1OC	ZINC000587926106	EE	Annotated	Anodyne	
COc1ccc(CCCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	ZINC000587926347	EE	Annotated	Mild	
COC(=O)c1ccc2nc(-c3c(OC)ccc(OC)c3OC)[nH]c2n1	ZINC000587926643	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c(-c3c(OC)ccc(OC)c3OC)nc12	ZINC000587926696	EE	Annotated	Anodyne	
COc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1OC	ZINC000587926982	EE	Annotated	Anodyne	
C=C(C)C(=O)OCCOc1ccc(O)n1-c1cc(O)cc(C(=O)O)c1	ZINC000587927359	EE	Annotated	Mild	
COC(=O)c1cc2nc(-c3c(OC)ccc(OC)c3OC)[nH]c2cn1	ZINC000587927658	EE	Annotated	Anodyne	
COc1cc(C2(c3nc4nc(C#N)c(C#N)nc4[nH]3)CC2)ccc1C	ZINC000587928174	EE	Annotated	Mild	
COC(=O)c1ccnc2nc(C(=O)Cc3ccccc3OC)[nH]c12	ZINC000587928844	EE	Annotated	Anodyne	
COc1ccccc1CC(=O)c1nc2c(S)nc(S)nc2[nH]1	ZINC000587929173	EE	Annotated	Anodyne	
COC(=O)c1ccc2[nH]c(C(=O)Cc3ccccc3OC)nc2n1	ZINC000587929388	EE	Annotated	Anodyne	
COc1ccc(CCCc2nc3nc(C#N)c(C#N)nc3[nH]2)c(OC)c1	ZINC000587929588	EE	Annotated	Mild	
COC(=O)c1cc2[nH]c(C(=O)Cc3ccccc3OC)nc2cn1	ZINC000587930351	EE	Annotated	Anodyne	
COc1ccccc1CC(=O)c1nc2cc3c(cc2[nH]1)NC(=O)CO3	ZINC000587931157	EE	Annotated	Anodyne	
COc1cccc(CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	ZINC000587931911	EE	Annotated	Anodyne	
COc1cccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1	ZINC000587932025	EE	Annotated	Anodyne	
COc1cccc(C2(c3nc4c(O)nc(N)nc4[nH]3)CCCC2)c1	ZINC000587933142	EE	Annotated	Anodyne	
CC1(C)COC(c2cccc(-n3c(O)cc(CC(=O)O)c3O)c2)=N1	ZINC000587934177	EE	Annotated	Anodyne	
Nc1cccc(Br)c1-n1c(O)cc(CCC(=O)O)c1O	ZINC000587936278	EE	Annotated	Anodyne	
C=C(C(=O)O)c1cc(O)n(-c2c(N)cccc2Br)c1O	ZINC000587936454	EE	Annotated	Anodyne	
COc1ccc([C@@H](O)[C@H](C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1	ZINC000587936742	EE	Annotated	Anodyne	
COc1ccc([C@@H](O)[C@@H](C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1	ZINC000587936744	EE	Annotated	Anodyne	
COc1ccc([C@H](O)[C@@H](C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1	ZINC000587936746	EE	Annotated	Anodyne	
COc1ccc([C@H](O)[C@H](C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1	ZINC000587936747	EE	Annotated	Anodyne	
COc1ccc([C@@H](O)[C@H](C)c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000587936903	EE	Annotated	Anodyne	
COc1ccc([C@@H](O)[C@@H](C)c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000587936905	EE	Annotated	Anodyne	
COc1ccc([C@H](O)[C@@H](C)c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000587936906	EE	Annotated	Anodyne	
COc1ccc([C@H](O)[C@H](C)c2nc3c(O)nc(S)nc3[nH]2)cc1	ZINC000587936907	EE	Annotated	Anodyne	
CC1(C)COC(c2cccc(-n3c(O)cc(CCC(=O)O)c3O)c2)=N1	ZINC000587936993	EE	Annotated	Anodyne	
O=C(O)c1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O	ZINC000587937004	EE	Annotated	Bother	
C=C(C(=O)O)c1cc(O)n(-c2cccc(Br)c2N)c1O	ZINC000587937509	EE	Annotated	Anodyne	
Nc1c(Br)cccc1-n1c(O)cc(CCC(=O)O)c1O	ZINC000587937696	EE	Annotated	Anodyne	
COc1c(C)cc(O)n1-c1cc(C(=O)O)ncc1Br	ZINC000587939340	EE	Annotated	Anodyne	
C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccnc(CCl)n1	ZINC000587939358	EE	Annotated	Reactive	
COc1cc(C)c(O)n1-c1cc(C(=O)O)ncc1Br	ZINC000587939414	EE	Annotated	Anodyne	
O=C(O)CCc1cc(O)n(-c2ccnc(Br)c2)c1O	ZINC000587939800	EE	Annotated	Anodyne	
O=C(O)Cc1cc(O)n(NCc2ccccc2Br)c1O	ZINC000587939884	EE	Annotated	Anodyne	
COc1cc(C(C)=O)c(OC)n1-c1c[nH]cc(Br)c1=O	ZINC000587939941	EE	Annotated	Anodyne	
C=C(C(=O)O)c1cc(O)n(-c2ccnc(Br)c2)c1O	ZINC000587940337	EE	Annotated	Anodyne	
O=C(O)c1cc(O)n(NCc2ccccc2Br)c1O	ZINC000587940392	EE	Annotated	Anodyne	
CCOc1ccc(O)n1-c1cc(C(=O)O)ncc1Br	ZINC000587940569	EE	Annotated	Anodyne	
Cc1c(C)c(O)n(-c2cc(C(=O)O)ncc2Br)c1O	ZINC000587940623	EE	Annotated	Anodyne	
CCOc1cc(-n2c(O)cc(C(=O)O)c2O)c(Cl)cc1C(=O)O	ZINC000587941031	EE	Annotated	Anodyne	
COc1ccc(OC)n1-c1cc(C(=O)O)ncc1Br	ZINC000587941346	EE	Annotated	Anodyne	
COC(=O)c1cc(OC)n(-c2ccnc(Br)c2)c1OC	ZINC000587941419	EE	Annotated	Anodyne	
O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(CC(=O)O)c1O	ZINC000587944252	EE	Annotated	Anodyne	
O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(CC(=O)O)c1O	ZINC000587944255	EE	Annotated	Anodyne	
Cc1cc(-n2c(O)cc(CC(=O)O)c2O)nn1Cc1ccccc1F	ZINC000587944259	EE	Annotated	Anodyne	
O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(C(=O)O)c1O	ZINC000587944291	EE	Annotated	Anodyne	
O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(C(=O)O)c1O	ZINC000587944292	EE	Annotated	Anodyne	
COc1cc(C#N)c(OC)n1-c1nc(N2CCCCC2)ncc1F	ZINC000587945082	EE	Annotated	Mild	
Cc1cc(-n2c(O)cc(C(=O)O)c2O)nn1Cc1ccccc1F	ZINC000587945403	EE	Annotated	Anodyne	
COc1ccc2c(c1)C[C@H](c1nc3nc(C#N)c(C#N)nc3[nH]1)CC2	ZINC000587945514	EE	Annotated	Mild	
COc1ccc2c(c1)C[C@@H](c1nc3nc(C#N)c(C#N)nc3[nH]1)CC2	ZINC000587945516	EE	Annotated	Mild	
O=C(O)Cc1cc(O)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1O	ZINC000587946641	EE	Annotated	Anodyne	
COC(=O)c1cc(OC)n(-c2n[nH]c(-c3ccccc3F)n2)c1OC	ZINC000587946737	EE	Annotated	Anodyne	
O=C(O)c1cc(O)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1O	ZINC000587946819	EE	Annotated	Anodyne	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cnnc(O)c4[nH]1)(C3)C2	ZINC000587949807	EE	Annotated	Anodyne	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(N)ncnc4[nH]1)(C3)C2	ZINC000587949965	EE	Annotated	Anodyne	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(O)ncnc4[nH]1)(C3)C2	ZINC000587951643	EE	Annotated	Anodyne	
CO[C@@H](C)COC1CCC(c2nc3c(O)nc(S)nc3[nH]2)CC1	ZINC000587952051	EE	Annotated	Anodyne	
CO[C@H](C)COC1CCC(c2nc3c(O)nc(S)nc3[nH]2)CC1	ZINC000587952056	EE	Annotated	Anodyne	
CO[C@@H](C)COC1CCC(c2nc3nc(C#N)c(C#N)nc3[nH]2)CC1	ZINC000587952471	EE	Annotated	Mild	
CO[C@H](C)COC1CCC(c2nc3nc(C#N)c(C#N)nc3[nH]2)CC1	ZINC000587952472	EE	Annotated	Mild	
CO[C@@H](C)COC1CCC(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CC1	ZINC000587952755	EE	Annotated	Anodyne	
CO[C@H](C)COC1CCC(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CC1	ZINC000587952757	EE	Annotated	Anodyne	
CN(C)S(=O)(=O)c1cccc2nc(C#Cc3ccccc3)[nH]c12	ZINC000587953652	EE	Annotated	Mild	
C=CCC(C)(C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587954060	EE	Annotated	Mild	
C=CC(C)(C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	ZINC000587955956	EE	Annotated	Mild	
CC(C)(CC(=O)O)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1	ZINC000587956122	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(CC(C)(C)CC(=O)O)[nH]c3c2)NNC(=O)C1	ZINC000587956330	EE	Annotated	Anodyne	
CCc1ccc(C(=O)CCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	ZINC000587957210	EE	Annotated	Mild	
O=C(O)Cc1ccc(Cc2nc3c(S)nc(S)nc3[nH]2)cc1	ZINC000587959340	EE	Annotated	Anodyne	
O=C(O)Cc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1	ZINC000587960111	EE	Annotated	Anodyne	
O=C(O)Cc1ccc(Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1	ZINC000587960288	EE	Annotated	Anodyne	
O=C(O)Cc1ccc(Cc2nc3nc(Br)c[nH]c-3n2)cc1	ZINC000587961030	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(C[C@@H]4CCC(=O)[C@@H]4C)[nH]c3c2)NNC(=O)C1	ZINC000587961132	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(C[C@H]4CCC(=O)[C@H]4C)[nH]c3c2)NNC(=O)C1	ZINC000587961135	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(C[C@@H]4CCC(=O)[C@H]4C)[nH]c3c2)NNC(=O)C1	ZINC000587961138	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(C[C@H]4CCC(=O)[C@@H]4C)[nH]c3c2)NNC(=O)C1	ZINC000587961139	EE	Annotated	Anodyne	
CC[C@]1(Cc2nc3c(O)nc(N)nc3[nH]2)CC(=O)c2ccccc2C1	ZINC000587961789	EE	Annotated	Anodyne	
CC[C@@]1(Cc2nc3c(O)nc(N)nc3[nH]2)CC(=O)c2ccccc2C1	ZINC000587961790	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(CC[C@@H](C)CC(=O)O)[nH]c3c2)NNC(=O)C1	ZINC000587962288	EE	Annotated	Anodyne	
C[C@H](CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)CC(=O)O	ZINC000587962539	EE	Annotated	Anodyne	
CC1=C(c2ccc3nc(C[C@H](C)CCC(=O)O)[nH]c3c2)NNC(=O)C1	ZINC000587962591	EE	Annotated	Anodyne	
Cc1ccc(C(=O)/C=C\c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000587965174	EE	Annotated	Mild	
Cc1ccc(C(=O)/C=C/c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	ZINC000587965181	EE	Annotated	Mild	
CCCCNS(=O)(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1	ZINC000587967672	EE	Annotated	Anodyne	
CCCCNS(=O)(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1	ZINC000587967677	EE	Annotated	Anodyne	
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccc(S(=O)(=O)O)cc4[nH]1)(C3)C2	ZINC000587968537	EE	Annotated	Anodyne	
COC(=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2n1	ZINC000587968575	EE	Annotated	Anodyne	
COC(=O)c1ccnc2[nH]c([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)nc12	ZINC000587968874	EE	Annotated	Anodyne	
O=C(O)/C=C/C=C\c1nc2ncc(I)cc2[nH]1	ZINC000587969078	EE	Annotated	Anodyne	
O=C(O)/C=C/C=C/c1nc2ncc(I)cc2[nH]1	ZINC000587969086	EE	Annotated	Anodyne	
O=C(O)/C=C/C=C/c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587969114	EE	Annotated	Anodyne	
O=C(O)/C=C/C=C\c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	ZINC000587969115	EE	Annotated	Anodyne	
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccc(-n5cnnn5)cc4[nH]1)(C3)C2	ZINC000587969665	EE	Annotated	Anodyne	
COC(=O)c1cc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2cn1	ZINC000587970102	EE	Annotated	Anodyne	
Cc1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Br	ZINC000587970464	EE	Annotated	Anodyne	
Cc1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Br	ZINC000587970465	EE	Annotated	Anodyne	
Cc1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cc1Br	ZINC000587970466	EE	Annotated	Anodyne	
Cc1c(Br)ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	ZINC000587970490	EE	Annotated	Anodyne	
Cc1c(Br)ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	ZINC000587970491	EE	Annotated	Anodyne	
Cc1c(Br)ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	ZINC000587970492	EE	Annotated	Anodyne	
Cc1cc(Br)cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	ZINC000587970520	EE	Annotated	Anodyne	
Cc1cc(Br)cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	ZINC000587970521	EE	Annotated	Anodyne	
Cc1cc(Br)cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	ZINC000587970522	EE	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1	ZINC000587970558	EE	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2c1	ZINC000587970559	EE	Annotated	Anodyne	
Cc1cc(Br)c2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1	ZINC000587970560	EE	Annotated	Anodyne	
O=C(O)[C@H]1C(c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H]1C(=O)O	ZINC000587970855	EE	Annotated	Bother	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	ZINC000587970858	EE	Annotated	Bother	
O=C(O)[C@H]1[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@H]1C(=O)O	ZINC000587970859	EE	Annotated	Bother	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	ZINC000587971155	EE	Annotated	Anodyne	
O=C(O)[C@H]1C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)[C@@H]1C(=O)O	ZINC000587971156	EE	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)[C@H]1C(=O)O	ZINC000587971157	EE	Annotated	Anodyne	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	ZINC000587971171	EE	Annotated	Bother	
O=C(O)[C@H]1C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H]1C(=O)O	ZINC000587971172	EE	Annotated	Bother	
O=C(O)[C@H]1[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@H]1C(=O)O	ZINC000587971173	EE	Annotated	Bother	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	ZINC000587971312	EE	Annotated	Anodyne	
O=C(O)[C@H]1[C@H](c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)[C@H]1C(=O)O	ZINC000587971313	EE	Annotated	Anodyne	
O=C(O)[C@H]1C(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)[C@@H]1C(=O)O	ZINC000587971314	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000059046362	EE	Annotated	Mild	
CC[C@@]12CCCN(CC[C@@]3(O)C(=O)Nc4ccccc43)[C@@H]1OCC2	ZINC000059205677	EE	Annotated	Anodyne	
C[C@@H]1CN2C[C@H]3CCC4=C5[C@](O)(CC[C@@]56C(=O)[C@@H]1C[C@@H]2[C@@]36C)CC4=O	ZINC000059353062	EE	Annotated	Mild	
C/C=C(/C)C(=O)O[C@H](Cc1cc2c(cc1O)OC(=O)CC2)C(C)(C)O	ZINC000059586377	EE	Annotated	Anodyne	in-vitro biogenic
COc1cc([C@H]2COc3cc(O)cc(OC)c3C2=O)cc(O)c1OC	ZINC000059586909	EE	Annotated	Anodyne	in-vitro biogenic
O=C1CC[C@@H]2[C@H]3C[C@@H]4N(CC[C@]45c4ccccc4N1[C@H]25)C/C3=C/CO	ZINC000059586958	EE	Annotated	Anodyne	in-vitro biogenic
COc1cc2c(c(OC)c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O	ZINC000059587344	EE	Annotated	Clean	in-vitro biogenic
C=C1C[C@@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@@H]2[C@H](C[C@H]1O)C2(C)C	ZINC000059779255	EE	Annotated	Mild	 
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@@H]([C@H]4OC4(C)C)O[C@@H]3OC[C@@H]12	ZINC000059779323	EE	Annotated	Mild	 
OC1(c2cccnc2)CCN(Cc2nnnn2C2CCCCC2)CC1	ZINC000059818035	EE	Annotated	Anodyne	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)O[C@]14O[C@@H]4[C@H]32	ZINC000006002356	EE	Annotated	Anodyne	 
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N1Cc3ccccc3CCN21	ZINC000006006865	EE	Annotated	Bother	
C/C(=N\n1c(Cc2ccccc2)n[nH]c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000006010068	EE	Annotated	Mild	
O=C1C[C@H](Sc2ccccc2)C2(OCCO2)[C@H]2ON3CCC[C@@H]3[C@@H]12	ZINC000006010343	EE	Annotated	Anodyne	
COC1=C[C@]2(CC(OC)=C1OC)O[C@@]21COc2ccccc2C1=O	ZINC000006018306	EE	Annotated	Anodyne	
COC1=C[C@@]2(CC(OC)=C1OC)O[C@@]21COc2ccccc2C1=O	ZINC000006018307	EE	Annotated	Anodyne	
COC1=C[C@]2(CC(OC)=C1OC)O[C@]21COc2ccccc2C1=O	ZINC000006018308	EE	Annotated	Anodyne	
COC1=C[C@@]2(CC(OC)=C1OC)O[C@]21COc2ccccc2C1=O	ZINC000006018310	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@]2(C)CO[C@@H](O)[C@H]21)COC3=O	ZINC000006032275	EE	Annotated	Mild	
O=C1C[C@@H](Sc2ccccc2)C2(OCCO2)[C@H]2ON3CCC[C@@H]3[C@@H]12	ZINC000006040877	EE	Annotated	Anodyne	
CC(=O)N1NC(c2ccccc2)=NC(=O)[C@@H]1c1cc(C)c(O)c(C)c1	ZINC000006041125	EE	Annotated	Anodyne	
O[C@]1(c2ccc(Cl)cc2)c2c(ccc3c2OCO3)C2=NCCN21	ZINC000006041417	EE	Annotated	Anodyne	
COc1cccc(C[C@H]2COC(=O)[C@]2(O)Cc2cccc(OC)c2)c1	ZINC000006041930	EE	Annotated	Anodyne	
C[n+]1c(-c2ccc(/C=N/NC(=N)N3CCCC3)cc2)cn2ccccc21	ZINC000006072357	EE	Annotated	Mild	
C=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1ccc(Br)s1	ZINC000006158567	EE	Annotated	Anodyne	
COC[C@H](C)NC1=NN=C(c2cccs2)[C@H](CC(=O)O)S1	ZINC000006175437	EE	Annotated	Anodyne	 
COC[C@H](C)NC1=NN=C(c2cccs2)[C@@H](CC(=O)O)S1	ZINC000006175438	EE	Annotated	Anodyne	 
COC[C@@H](C)NC1=NN=C(c2cccs2)[C@H](CC(=O)O)S1	ZINC000006176205	EE	Annotated	Anodyne	 
COC[C@@H](C)NC1=NN=C(c2cccs2)[C@@H](CC(=O)O)S1	ZINC000006176206	EE	Annotated	Anodyne	 
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46	ZINC000006252733	EE	Annotated	Anodyne	
CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCOCC3)nc21	ZINC000006385171	EE	Annotated	Anodyne	
CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CC[C@H](O)C3)nc21	ZINC000006385189	EE	Annotated	Anodyne	
CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CC[C@@H](O)C3)nc21	ZINC000006385190	EE	Annotated	Anodyne	
CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc21	ZINC000006385191	EE	Annotated	Anodyne	
CCOC(=O)[C@H](C(=O)COC(C)(C)C)[C@@H]1C=C[C@H](OC(C)=O)C1	ZINC000006403338	EE	Annotated	Anodyne	
CCOC(=O)c1cc(C)cn1S(=O)(=O)c1cc(Cl)ccc1N	ZINC000006403677	EE	Annotated	Anodyne	
CCOC(=O)c1cccn1S(=O)(=O)c1c(N)cccc1Cl	ZINC000006403762	EE	Annotated	Anodyne	
Cc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O	ZINC000006417515	EE	Annotated	Reactive	 
CCc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)nc1C	ZINC000006425614	EE	Annotated	Anodyne	
CO[C@H](C(=O)O[C@H]1C(=O)N2CC[C@H]3CC[C@H]1[C@@]32C)c1ccccc1	ZINC000006442439	EE	Annotated	Anodyne	 
C[C@H](C(N)=O)N(C)C(=O)c1cc2ccccc2[n+](Cc2ccccc2)c1	ZINC000006442537	EE	Annotated	Anodyne	
COc1cc2c(c(OC)c1OC)C(=O)O[C@H]1CC=C3CCN(C)[C@H]3[C@@H]21	ZINC000006452168	EE	Annotated	Anodyne	 
C[C@H]1C[C@H]2OC(=O)[C@H]3C[C@@H](O)CC(=C32)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000006481517	EE	Annotated	Anodyne	 
C[C@H]1C[C@@H]2OC(=O)[C@H]3C[C@@H](O)CC(=C23)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000006481615	EE	Annotated	Anodyne	 
COC(=O)c1cccn1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000006482733	EE	Annotated	Bother	
C=C(Cc1ccc(O)cc1)[C@](O)(CO)Cc1ccc(OC)cc1O	ZINC000006484004	EE	Annotated	Mild	 
C=C(Cc1ccc(O)cc1)[C@@](O)(CO)Cc1ccc(OC)cc1O	ZINC000006484005	EE	Annotated	Mild	 
CC(C)[C@@H]1[C@H](O)[C@@H](O)[C@@H](C(C)C)N(CC2CC2)C(=O)N1CC1CC1	ZINC000006486985	EE	Annotated	Anodyne	
C=CC(C)(C)[C@]1(C)OC=C[C@@]1(C)CC(=O)[C@@H](O)[C@@H](OC)[C@H](C)O	ZINC000006487389	EE	Annotated	Mild	in-vitro
C=CC(C)(C)[C@]1(C)OC=C[C@@]1(C)CC(=O)[C@@H](O)[C@H](OC)[C@H](C)O	ZINC000006487501	EE	Annotated	Mild	in-vitro
Cc1ccc(S(=O)(=O)ON/N=C2\[C@H]3CCCC[C@H]3[C@@H]3O[C@H]23)cc1	ZINC000006487588	EE	Annotated	Mild	
Cc1ccc(SC[C@H](CF)OCn2cc(F)c(=O)[nH]c2=O)cc1	ZINC000006487661	EE	Annotated	Anodyne	
C=CC(C)(C)[C@]1(C)OC=C[C@@]1(C)CC(=O)[C@@H](O)[C@@H](OC)[C@@H](C)O	ZINC000006494203	EE	Annotated	Mild	in-vitro
C=CC(C)(C)[C@]1(C)OC=C[C@@]1(C)CC(=O)[C@@H](O)[C@H](OC)[C@@H](C)O	ZINC000006494294	EE	Annotated	Mild	in-vitro
COCCNC(=O)[C@]1(C)CCCN(Cc2sc(C)nc2C)C1	ZINC000061895523	EE	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(C)CCCN(Cc2sc(C)nc2C)C1	ZINC000061895524	EE	Annotated	Anodyne	 
CCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1	ZINC000061895588	EE	Annotated	Anodyne	 
CCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1	ZINC000061895589	EE	Annotated	Anodyne	 
O=C(Nc1ccccc1)c1cc([C@@H]2COCCN2C(=O)C2CC2)on1	ZINC000061895632	EE	Annotated	Anodyne	 
O=C(Nc1ccccc1)c1cc([C@H]2COCCN2C(=O)C2CC2)on1	ZINC000061895633	EE	Annotated	Anodyne	 
O=C(Nc1cccc2cccnc12)c1csc(COCCO)n1	ZINC000061896067	EE	Annotated	Anodyne	 
CCCNC(=O)c1cc([C@@H]2CCCCN2C(=O)OCCF)on1	ZINC000061896773	EE	Annotated	Anodyne	 
CCCNC(=O)c1cc([C@H]2CCCCN2C(=O)OCCF)on1	ZINC000061896774	EE	Annotated	Anodyne	 
COCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(F)ccc2C)C1	ZINC000061896781	EE	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(F)ccc2C)C1	ZINC000061896783	EE	Annotated	Anodyne	 
Cc1cc2[nH]c(=NC(=O)[C@]3(C)CCN3C(=O)C(C)C)[nH]c2cc1C	ZINC000061897540	EE	Annotated	Anodyne	 
Cc1cc2[nH]c(=NC(=O)[C@@]3(C)CCN3C(=O)C(C)C)[nH]c2cc1C	ZINC000061897541	EE	Annotated	Anodyne	 
N#Cc1ccc(OCc2c(-c3ccccc3)nnn2CC(=O)O)cc1	ZINC000061897615	EE	Annotated	Mild	 
CCCCNC(=O)[C@]1(C)CCN1C(=O)c1cc(C)n(C(C)(C)C)n1	ZINC000061897780	EE	Annotated	Anodyne	 
CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1cc(C)n(C(C)(C)C)n1	ZINC000061897784	EE	Annotated	Anodyne	 
CCCNC(=O)[C@]1(C)CCN(C(=O)c2cc(C)nn2C(C)(C)C)C1	ZINC000061898020	EE	Annotated	Anodyne	 
CCCNC(=O)[C@@]1(C)CCN(C(=O)c2cc(C)nn2C(C)(C)C)C1	ZINC000061898022	EE	Annotated	Anodyne	 
COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C)c(F)c2)C1	ZINC000061902793	EE	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C)c(F)c2)C1	ZINC000061902794	EE	Annotated	Anodyne	 
CCOC(=O)[C@]1(C)CCCN1C(=O)c1cncc(Br)c1	ZINC000061902936	EE	Annotated	Anodyne	 
CCOC(=O)[C@@]1(C)CCCN1C(=O)c1cncc(Br)c1	ZINC000061902937	EE	Annotated	Anodyne	 
CCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(OC)cc2OC)C1	ZINC000061903361	EE	Annotated	Anodyne	 
CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(OC)cc2OC)C1	ZINC000061903362	EE	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(C)CCCN(Cc2ccc(Cl)nc2)C1	ZINC000061904143	EE	Annotated	Anodyne	 
COCCNC(=O)[C@]1(C)CCCN(Cc2ccc(Cl)nc2)C1	ZINC000061904144	EE	Annotated	Anodyne	 
CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O	ZINC000061905545	EE	Annotated	Anodyne	 
CCCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O	ZINC000061905546	EE	Annotated	Anodyne	 
CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(OC(F)F)cc2)C1	ZINC000061905707	EE	Annotated	Anodyne	 
CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(OC(F)F)cc2)C1	ZINC000061905708	EE	Annotated	Anodyne	 
CC(=O)NCCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C	ZINC000061906071	EE	Annotated	Anodyne	 
CCCC(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1	ZINC000061906432	EE	Annotated	Anodyne	 
CCCC(=O)N1CCC[C@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1	ZINC000061906433	EE	Annotated	Anodyne	 
CCCCNC(=O)[C@]1(C)CCN1C(=O)c1cccc(OC(C)=O)c1C	ZINC000061906636	EE	Annotated	Anodyne	 
CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1cccc(OC(C)=O)c1C	ZINC000061906637	EE	Annotated	Anodyne	 
C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)c1ccco1	ZINC000061906796	EE	Annotated	Anodyne	 
C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)c1ccco1	ZINC000061906797	EE	Annotated	Anodyne	 
CC(C)CNC(=O)[C@]1(C)CCCN1C(=O)c1ccc2c(c1)CCO2	ZINC000061906840	EE	Annotated	Anodyne	 
CC(C)CNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc2c(c1)CCO2	ZINC000061906841	EE	Annotated	Anodyne	 
CNC(=O)[C@]1(C)Cc2c(-c3ccc(NC(C)=O)cc3)ccnc2O1	ZINC000061906907	EE	Annotated	Anodyne	 
CNC(=O)[C@@]1(C)Cc2c(-c3ccc(NC(C)=O)cc3)ccnc2O1	ZINC000061906908	EE	Annotated	Anodyne	 
CCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(C(C)(C)C)nn2C)C1	ZINC000061907026	EE	Annotated	Anodyne	 
CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C(C)(C)C)nn2C)C1	ZINC000061907027	EE	Annotated	Anodyne	 
CCNC(=O)[C@]1(C)CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1	ZINC000061907181	EE	Annotated	Anodyne	 
CCNC(=O)[C@@]1(C)CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1	ZINC000061907182	EE	Annotated	Anodyne	 
CCCNC(=O)[C@]1(C)CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1	ZINC000061907199	EE	Annotated	Anodyne	 
CCCNC(=O)[C@@]1(C)CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1	ZINC000061907200	EE	Annotated	Anodyne	 
C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)c1ccco1	ZINC000061907760	EE	Annotated	Anodyne	 
C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)c1ccco1	ZINC000061907761	EE	Annotated	Anodyne	 
O=C(c1ncn2c1c(=O)[nH]c1ccccc12)N1CCc2ccccc2C1	ZINC000061922148	EE	Annotated	Anodyne	 
CCN1CCC[C@H]1CNCCCn1cnc2c(SC)ncnc21	ZINC000061922440	EE	Annotated	Anodyne	 
CSc1ncnc2c1ncn2CCCNCCc1ccccn1	ZINC000061922444	EE	Annotated	Anodyne	 
CNC(=O)C[C@H]1C(=O)N(c2ccc(Br)cc2)C[C@@H]1C	ZINC000061923308	EE	Annotated	Anodyne	 
O=Cc1cccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c1	ZINC000061924245	EE	Annotated	Anodyne	 
C[C@]1(CC/C(=C/CO)CO)[C@H](C=O)CC[C@@]23COC(=O)C2=CCC[C@@H]31	ZINC000061924482	EE	Annotated	Mild	 
CCC(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O	ZINC000061925747	EE	Annotated	Anodyne	 
CCC(=O)N1CCC[C@]1(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O	ZINC000061925748	EE	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(C)CCCN(Cc2ccccc2N(C)C)C1	ZINC000061925814	EE	Annotated	Anodyne	 
COCCNC(=O)[C@]1(C)CCCN(Cc2ccccc2N(C)C)C1	ZINC000061925815	EE	Annotated	Anodyne	 
CCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1	ZINC000061925918	EE	Annotated	Anodyne	 
CCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1	ZINC000061925919	EE	Annotated	Anodyne	 
CC(=O)NCCNc1nc2cc(-c3ccsc3)sc2c(=O)n1C	ZINC000061925928	EE	Annotated	Anodyne	 
CCNC(=O)[C@]1(C)CCCN(Cc2noc(-c3c(C)noc3C)n2)C1	ZINC000061926542	EE	Annotated	Anodyne	 
CCNC(=O)[C@@]1(C)CCCN(Cc2noc(-c3c(C)noc3C)n2)C1	ZINC000061926543	EE	Annotated	Anodyne	 
Cc1cccc(C)c1NC(=O)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1	ZINC000061926891	EE	Annotated	Anodyne	 
COCCNc1nc(NCc2cnc(C)cn2)c2sccc2n1	ZINC000061927140	EE	Annotated	Anodyne	 
CC(C)C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1	ZINC000061927213	EE	Annotated	Anodyne	 
CC(C)C(=O)N1CCC[C@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1	ZINC000061927214	EE	Annotated	Anodyne	 
CC(=O)Oc1ccc(Cn2c(C)c(C(=O)NC3CC3)sc2=O)cc1	ZINC000061928223	EE	Annotated	Anodyne	 
CC(C)[C@H](N)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1	ZINC000061928793	EE	Annotated	Anodyne	 
CC(C)[C@@H](N)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1	ZINC000061928794	EE	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1	ZINC000061929094	EE	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1	ZINC000061929096	EE	Annotated	Anodyne	 
COCCNC(=O)[C@]1(C)CCN(C(=O)c2oc3ccccc3c2C)C1	ZINC000061930245	EE	Annotated	Anodyne	 
COCCNC(=O)[C@@]1(C)CCN(C(=O)c2oc3ccccc3c2C)C1	ZINC000061930246	EE	Annotated	Anodyne	 
CC(C)NC(=O)[C@]1(C)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1	ZINC000061930542	EE	Annotated	Anodyne	 
CC(C)NC(=O)[C@@]1(C)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1	ZINC000061930543	EE	Annotated	Anodyne	 
COc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1	ZINC000061931021	EE	Annotated	Anodyne	 
O=Cc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1	ZINC000061931040	EE	Annotated	Anodyne	 
N#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1	ZINC000061931045	EE	Annotated	Mild	 
CCCCN1C[C@H](COCc2ccccc2)OCCS1(=O)=O	ZINC000061931201	EE	Annotated	Anodyne	 
CCCCN1C[C@@H](COCc2ccccc2)OCCS1(=O)=O	ZINC000061931203	EE	Annotated	Anodyne	 
Cc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1	ZINC000061942376	EE	Annotated	Anodyne	 
COc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1	ZINC000061942556	EE	Annotated	Mild	 
COc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3[C@H]2C#N)cc1	ZINC000061942558	EE	Annotated	Mild	 
N#Cc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1	ZINC000061942560	EE	Annotated	Mild	 
N#Cc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3[C@H]2C#N)cc1	ZINC000061942562	EE	Annotated	Mild	 
CCOC(=O)C1=C(C(=O)OCC)N(CC2CCCCC2)CCC1=O	ZINC000061942759	EE	Annotated	Mild	 
CC(C)(C)OC(=O)N1O[C@H]2C[C@@H]1[C@@H]1[C@@H]2N=NN1CCc1ccncc1	ZINC000061943197	EE	Annotated	Anodyne	 
COC(=O)C/C=C/N(Cc1ccccc1OC)S(=O)(=O)CCl	ZINC000061943365	EE	Annotated	Reactive	 
COc1cc(CN2c3ccccc3C(=O)CS2(=O)=O)cc(OC)c1	ZINC000061943370	EE	Annotated	Anodyne	 
CC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1Br	ZINC000061944692	EE	Annotated	Anodyne	 
CN1C[C@H](COCc2ccccc2)Oc2ccccc2S1(=O)=O	ZINC000061944814	EE	Annotated	Anodyne	 
CN1C[C@@H](COCc2ccccc2)Oc2ccccc2S1(=O)=O	ZINC000061944815	EE	Annotated	Anodyne	 
O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1F)C[C@@H](O)[C@H]2O	ZINC000061949600	EE	Annotated	Anodyne	 
CCOC(=O)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C	ZINC000061958696	EE	Annotated	Anodyne	 
COCCNC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1	ZINC000061959694	EE	Annotated	Anodyne	 
CCC/N=c1\c(NC(=O)CC(=O)OCC)c(O)oc2ccccc12	ZINC000617996282	EE	Annotated	Anodyne	
NCCSSCCNC(=O)c1cc(-c2ccccc2)ncn1	ZINC000618007541	EE	Annotated	Reactive	
Cc1ccc([N+](=O)[O-])cc1C(=O)NCCCSSCCN	ZINC000618007547	EE	Annotated	Reactive	
Cc1cc([N+](=O)[O-])ccc1C(=O)NCCCSSCCN	ZINC000618007584	EE	Annotated	Reactive	
CN(C)CCSSCCCNC(=O)c1ccc2nn[nH]c2c1	ZINC000618007608	EE	Annotated	Reactive	
CN(C)CCSSCCC(=O)Nc1ccc(C(=O)O)cc1O	ZINC000618007612	EE	Annotated	Reactive	
Cc1ccc(C(N)=O)cc1NC(=O)CCSSCCN(C)C	ZINC000618007644	EE	Annotated	Reactive	
COc1cccc(C(=O)NCCSSCCN(C)C)c1O	ZINC000618007737	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)Nc1ccc(C#N)nc1	ZINC000618007754	EE	Annotated	Reactive	
NCCSSCCNC(=O)c1cc2cccc(O)c2cc1O	ZINC000618007782	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)CCC(=O)c1ccccn1	ZINC000618007790	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1Cc2ccccc2N1	ZINC000618007793	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1Cc2ccccc2N1	ZINC000618007794	EE	Annotated	Reactive	
COc1ccc(C(=O)NCCCSSCCN(C)C)c(O)c1	ZINC000618007878	EE	Annotated	Reactive	
CN(C)CCSSCCCNC(=O)CSc1ncccn1	ZINC000618007903	EE	Annotated	Reactive	
Cc1ccc(C(=O)NCCCSSCCN)c([N+](=O)[O-])c1	ZINC000618007906	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)Cc1ccc(N(C)C)cc1	ZINC000618008084	EE	Annotated	Reactive	
CSc1ncccc1C(=O)NCCSSCCN(C)C	ZINC000618008105	EE	Annotated	Reactive	
CN(C)CCSSCCC(=O)Nc1ccc(CCO)cc1	ZINC000618008140	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@H]1CC(=O)c2ccccc21	ZINC000618008282	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)[C@@H]1CC(=O)c2ccccc21	ZINC000618008283	EE	Annotated	Reactive	
Cc1ccc(OCC(=O)NCCSSCCN(C)C)cc1	ZINC000618009246	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)COc1ccc(F)cc1	ZINC000618009275	EE	Annotated	Reactive	
Cc1nccn1CCC(=O)NCCCSSCCN(C)C	ZINC000618009650	EE	Annotated	Reactive	
CN(C)CCSSCCCn1cc(-c2cncn2C)nn1	ZINC000618010409	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)c1cnc(O)c(Cl)c1	ZINC000618011794	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)c1ccc2nc(O)oc2c1	ZINC000618011814	EE	Annotated	Reactive	
O=C1NN(c2ncnc3sc4c(c23)CCC4)C(=O)[C@@H]2CCCC[C@@H]12	ZINC000618012508	EE	Annotated	Anodyne	
O=C1NN(c2ncnc3sc4c(c23)CCC4)C(=O)[C@H]2CCCC[C@H]12	ZINC000618012511	EE	Annotated	Anodyne	
O=C1NN(c2ncnc3sc4c(c23)CCC4)C(=O)[C@@H]2CCCC[C@H]12	ZINC000618012512	EE	Annotated	Anodyne	
O=C1NN(c2ncnc3sc4c(c23)CCC4)C(=O)[C@H]2CCCC[C@@H]12	ZINC000618012513	EE	Annotated	Anodyne	
Cc1ccc(-c2csc(NC(=O)[C@H]3CCC(=O)NN3)n2)c(C)c1	ZINC000618012895	EE	Annotated	Anodyne	
Cc1ccc(-c2csc(NC(=O)[C@@H]3CCC(=O)NN3)n2)c(C)c1	ZINC000618012896	EE	Annotated	Anodyne	
O=C1N=NC(CNS(=O)(=O)c2cc(Cl)sc2Cl)=N1	ZINC000618013183	EE	Annotated	Anodyne	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NC1(C)CCCCC1	ZINC000618013214	EE	Annotated	Anodyne	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NC1(C)CCCCC1	ZINC000618013216	EE	Annotated	Anodyne	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NC1(C)CCCCC1	ZINC000618013217	EE	Annotated	Anodyne	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NC1(C)CCCCC1	ZINC000618013218	EE	Annotated	Anodyne	
CC[C@H](c1ccccc1)c1nnc(NC(=O)C2=NC(=O)N=N2)s1	ZINC000618013224	EE	Annotated	Anodyne	
CC[C@@H](c1ccccc1)c1nnc(NC(=O)C2=NC(=O)N=N2)s1	ZINC000618013225	EE	Annotated	Anodyne	
CN(C(=O)[C@@H]1CC[C@H](c2ccccn2)NC1=O)C(C1CC1)C1CC1	ZINC000618013233	EE	Annotated	Anodyne	
CN(C(=O)[C@H]1CC[C@H](c2ccccn2)NC1=O)C(C1CC1)C1CC1	ZINC000618013234	EE	Annotated	Anodyne	
CN(C(=O)[C@H]1CC[C@@H](c2ccccn2)NC1=O)C(C1CC1)C1CC1	ZINC000618013239	EE	Annotated	Anodyne	
CN(C(=O)[C@@H]1CC[C@@H](c2ccccn2)NC1=O)C(C1CC1)C1CC1	ZINC000618013240	EE	Annotated	Anodyne	
O=C1CC[C@H](C(=O)N2CCc3sccc3[C@H]2c2cccs2)NN1	ZINC000618013316	EE	Annotated	Anodyne	
O=C1CC[C@H](C(=O)N2CCc3sccc3[C@@H]2c2cccs2)NN1	ZINC000618013330	EE	Annotated	Anodyne	
O=C1CC[C@@H](C(=O)N2CCc3sccc3[C@H]2c2cccs2)NN1	ZINC000618013331	EE	Annotated	Anodyne	
O=C1CC[C@@H](C(=O)N2CCc3sccc3[C@@H]2c2cccs2)NN1	ZINC000618013332	EE	Annotated	Anodyne	
O=C1N=NC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)=N1	ZINC000618013494	EE	Annotated	Anodyne	
O=C1N=NC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)=N1	ZINC000618013498	EE	Annotated	Anodyne	
Cc1cc(CN2CCSCC2)ccc1NC(=O)C1=NC(=O)N=N1	ZINC000618014056	EE	Annotated	Anodyne	
Cc1ccc(CN(C)C(=O)[C@@H]2NNC(=O)[C@@H]3CCCC[C@H]32)c(C)c1	ZINC000618014199	EE	Annotated	Anodyne	
Cc1ccc(CN(C)C(=O)[C@@H]2NNC(=O)[C@@H]3CCCC[C@@H]32)c(C)c1	ZINC000618014202	EE	Annotated	Anodyne	
Cc1ccc(CN(C)C(=O)[C@@H]2NNC(=O)[C@H]3CCCC[C@H]32)c(C)c1	ZINC000618014205	EE	Annotated	Anodyne	
Cc1ccc(CN(C)C(=O)[C@@H]2NNC(=O)[C@H]3CCCC[C@@H]32)c(C)c1	ZINC000618014209	EE	Annotated	Anodyne	
CCCCC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C	ZINC000618015103	EE	Annotated	Anodyne	
CCCCC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C	ZINC000618015118	EE	Annotated	Anodyne	
CCCCC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C	ZINC000618015121	EE	Annotated	Anodyne	
CCCCC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C	ZINC000618015123	EE	Annotated	Anodyne	
Cc1nc(-c2c(C)noc2C)cc(C2CCN(CCC(N)=O)CC2)n1	ZINC000618016845	EE	Annotated	Anodyne	
C=CS(=O)(=O)N1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1	ZINC000618016914	EE	Annotated	Anodyne	
Cc1nc(C)c(C(=O)N[C@@H]2CC[C@@H](Oc3ccccc3)[C@@H]2O)s1	ZINC000618016916	EE	Annotated	Anodyne	
CN(C)CCSSCCNC(=O)c1cc(F)c2cn[nH]c2c1	ZINC000618017116	EE	Annotated	Reactive	
C=CS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1	ZINC000618017138	EE	Annotated	Anodyne	
COc1ccc(C(=O)NCCCSSCCN(C)C)cn1	ZINC000618017260	EE	Annotated	Reactive	
CN(C)CCSSCCCNC(=O)c1ccc(N(C)C)nc1	ZINC000618017270	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)c1ccc2[nH]nc(C#N)c2c1	ZINC000618017339	EE	Annotated	Reactive	
CN(C)CCSSCCNC(=O)c1ccc2oc(O)nc2c1	ZINC000618017518	EE	Annotated	Reactive	
C=CS(=O)(=O)N1CCN(c2ccc(Br)cc2)CC1	ZINC000618017541	EE	Annotated	Anodyne	
CN(C)CCSSCCCNC(=O)CCc1ccccn1	ZINC000618017997	EE	Annotated	Reactive	
C=CS(=O)(=O)N1CCN(c2cccc(OC(F)(F)F)c2)CC1	ZINC000618020173	EE	Annotated	Anodyne	
C=CS(=O)(=O)N1CCN(c2cccc(Br)c2)CC1	ZINC000618020241	EE	Annotated	Anodyne	
C=CS(=O)(=O)N[C@@H]1CCN(Cc2c[nH]c3cccc(Cl)c23)C1	ZINC000618020251	EE	Annotated	Anodyne	
C=CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1	ZINC000618020261	EE	Annotated	Anodyne	
C=CS(=O)(=O)N1CCN(c2ccc(Br)c(F)c2)CC1	ZINC000618020264	EE	Annotated	Anodyne	
C=CS(=O)(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(Br)cc1	ZINC000618020274	EE	Annotated	Anodyne	
C=CS(=O)(=O)NC1CCN(c2ccc(Br)cc2)CC1	ZINC000618020275	EE	Annotated	Anodyne	
CCN1CCN(Cc2ccc(Nc3ncc(C#N)s3)nc2)CC1	ZINC000062232907	EE	Annotated	Mild	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000062234985	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000062234987	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000062235273	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000062235276	EE	Annotated	Mild	in-man
Nc1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cn1	ZINC000621428608	EE	Annotated	Anodyne	 
COc1ccc(-c2cc(C(=O)N[C@H](C)C(=O)O)c(C)o2)cc1OC	ZINC000621429302	EE	Annotated	Anodyne	 
CN1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1	ZINC000621429898	EE	Annotated	Anodyne	 
CCc1c(C)c(C#N)c2nc3ccc(NS(C)(=O)=O)cc3n2c1O	ZINC000621431544	EE	Annotated	Mild	 
CO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cccc(OC)c1OC	ZINC000621474205	EE	Annotated	Anodyne	 
CO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cccc(OC)c1OC	ZINC000621474206	EE	Annotated	Anodyne	 
NC(=O)c1cncc(NC(=O)c2ccc(CN3CCCCC3)s2)c1	ZINC000621476158	EE	Annotated	Anodyne	 
Cc1nn(C[C@@H](C)C(=O)OCCN(C)C)c(C)c1Br	ZINC000621476479	EE	Annotated	Anodyne	 
Cc1nn(C[C@H](C)C(=O)OCCN(C)C)c(C)c1Br	ZINC000621476480	EE	Annotated	Anodyne	 
CN(C)CCSSCCCNC(=O)c1ncc(F)cc1F	ZINC000621485764	EE	Annotated	Reactive	 
O=C1Nc2ccccc2Nc2nnc(I)cc21	ZINC000063298570	EE	Annotated	Anodyne	
Cc1cccc(CN2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)n1	ZINC000064044138	EE	Annotated	Anodyne	 
CCCOc1cc(OC)c(/C=C2\NC(=O)NC2=O)c(OC)c1Cl	ZINC000064235632	EE	Annotated	Anodyne	
COC(=O)/C=C1\OC(=O)C(c2ccc(Br)cc2)=C1O	ZINC000064426680	EE	Annotated	Anodyne	
CC(=O)[C@H]1[C@H](O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccccc1	ZINC000064436764	EE	Annotated	Anodyne	
CC(=O)[C@@H]1[C@H](O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccccc1	ZINC000064436766	EE	Annotated	Anodyne	
NCCCNCCCNCCC/N=C1/CCCc2ccccc2N1	ZINC000064447457	EE	Annotated	Mild	
[O-][n+]1nc2c(Br)cnn2c2cc(C(F)(F)F)ccc21	ZINC000064448560	EE	Annotated	Anodyne	
CSc1ccc(Cc2nn(CN3CCNCC3)c(=S)o2)cc1	ZINC000064448683	EE	Annotated	Anodyne	
[O-][n+]1nc2c(Br)cnn2c2ccc(C(F)(F)F)cc21	ZINC000064448840	EE	Annotated	Anodyne	
COc1ccccc1COc1ccc2c(c1)n1ncc(F)c1n[n+]2[O-]	ZINC000064454017	EE	Annotated	Anodyne	
COc1ccc([C@@H]2c3ccc(O)cc3O[C@H]3NC(=O)NC(=N)[C@@H]32)cc1	ZINC000064454172	EE	Annotated	Anodyne	
COc1ccc([C@H]2c3ccc(O)cc3O[C@H]3NC(=O)NC(=N)[C@H]23)cc1	ZINC000064454174	EE	Annotated	Anodyne	
COc1ccc([C@@H]2c3ccc(O)cc3O[C@@H]3NC(=O)NC(=N)[C@@H]32)cc1	ZINC000064454175	EE	Annotated	Anodyne	
COc1ccc([C@H]2c3ccc(O)cc3O[C@@H]3NC(=O)NC(=N)[C@@H]32)cc1	ZINC000064454176	EE	Annotated	Anodyne	
CC(=O)O[C@@H](C)C1=CC(=C(Br)Br)OC1=O	ZINC000064459356	EE	Annotated	Anodyne	
CC(=O)O[C@H](C)C1=CC(=C(Br)Br)OC1=O	ZINC000064459358	EE	Annotated	Anodyne	
COc1cccc2c1O[C@@H]1C=C(OC[C@@]3(C)CO3)C=C(O)[C@H]1C2=O	ZINC000064475218	EE	Annotated	Anodyne	
COc1cccc2c1O[C@@H]1C=C(OC[C@]3(C)CO3)C=C(O)[C@H]1C2=O	ZINC000064475220	EE	Annotated	Anodyne	 
COc1cccc2c1O[C@H]1C=C(OC[C@@]3(C)CO3)C=C(O)[C@H]1C2=O	ZINC000064475221	EE	Annotated	Anodyne	
Cc1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1	ZINC000064503804	EE	Annotated	Reactive	
CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@H]3C[C@@H]3O[C@]13C2=O	ZINC000064503817	EE	Annotated	Anodyne	
CC(C)[C@@]12O[C@@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@H]3C[C@@H]3O[C@]13C2=O	ZINC000064512408	EE	Annotated	Anodyne	
O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	ZINC000064512445	EE	Annotated	Anodyne	
O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000064512447	EE	Annotated	Anodyne	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000064512449	EE	Annotated	Anodyne	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000064512452	EE	Annotated	Anodyne	
OC1(c2cn(C[C@@H]3Cc4c([nH]c5ccccc45)CN3)nn2)CCCC1	ZINC000064526498	EE	Annotated	Anodyne	
OC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1	ZINC000064526854	EE	Annotated	Anodyne	
CCC[C@H](O)c1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1	ZINC000064527135	EE	Annotated	Anodyne	
CCC[C@@H](O)c1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1	ZINC000064527136	EE	Annotated	Anodyne	
CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@@H]3C[C@@H]3O[C@]13C2=O	ZINC000064528441	EE	Annotated	Anodyne	
Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc[nH]3)CC2)nc1	ZINC000064539469	EE	Annotated	Anodyne	
OCCn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1	ZINC000064540408	EE	Annotated	Anodyne	
Cc1ccc(CNCC2(O)CCN(C(=O)c3ccsc3)CC2)nc1	ZINC000064549287	EE	Annotated	Anodyne	
COc1cccc(Cc2n[nH]c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)n2)c1	ZINC000064559129	EE	Annotated	Anodyne	
COc1ccc(Cc2n[nH]c(N3C(=O)c4ccccc4C3=O)n2)cc1	ZINC000064587569	EE	Annotated	Anodyne	
N=C(N)N/N=C\c1cc([N+](=O)[O-])ccc1Sc1ccccc1CO	ZINC000064608279	EE	Annotated	Mild	
CN(C)c1cc(N/N=C\c2cc(Cl)ccc2O)nc(N(C)C)n1	ZINC000064608312	EE	Annotated	Mild	 
C/C=C(\C)C(=O)O[C@H]1CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@H]34)[C@H]2C1	ZINC000064622154	EE	Annotated	Anodyne	in-vitro
COc1ccc(Cc2n[nH]c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)n2)cc1	ZINC000064622535	EE	Annotated	Anodyne	
CCOc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O	ZINC000064624585	EE	Annotated	Reactive	in-vitro
NCCCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000064633456	EE	Annotated	Bother	in-vitro
COc1ccc(S(=O)(=O)OCC[C@H]2CC(C)(C)OC2=O)cc1	ZINC000064634088	EE	Annotated	Mild	in-vitro
COc1ccc(S(=O)(=O)OCC[C@@H]2CC(C)(C)OC2=O)cc1	ZINC000064634090	EE	Annotated	Mild	in-vitro
C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC(C)(C)OC1=O	ZINC000064634099	EE	Annotated	Mild	in-vitro
C[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC(C)(C)OC1=O	ZINC000064634100	EE	Annotated	Mild	in-vitro
C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC(C)(C)OC1=O	ZINC000064634101	EE	Annotated	Mild	in-vitro
C[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC(C)(C)OC1=O	ZINC000064634102	EE	Annotated	Mild	in-vitro
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nc(Cc2ccc(F)cc2)n[nH]1	ZINC000064728598	EE	Annotated	Anodyne	
Cc1c(Sc2ccccc2)n(COCCN=[N+]=[N-])c(=O)[nH]c1=O	ZINC000006520188	EE	Annotated	Clean	
Cc1c(N2CCCN2C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12	ZINC000006520766	EE	Annotated	Anodyne	
Cc1c(N2CCCO2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12	ZINC000006520772	EE	Annotated	Anodyne	
CSC1=C(C#N)C(=S)N=C(N)[C@@H]1C(=O)Nc1ccc(C)cc1	ZINC000006522552	EE	Annotated	Reactive	
CSC1=C(C#N)C(=S)N=C(N)[C@H]1C(=O)Nc1ccc(C)cc1	ZINC000006522553	EE	Annotated	Reactive	
Cc1nc(/C(=N/c2ccc(Br)cc2)Nn2cnnc2)no1	ZINC000006523578	EE	Annotated	Mild	
O=C1Oc2ccccc2C(=O)[C@@H]1C[C@@H]1C(=O)Oc2ccccc2C1=O	ZINC000006535856	EE	Annotated	Anodyne	in-vitro
O=C1Oc2ccccc2C(=O)[C@H]1C[C@H]1C(=O)Oc2ccccc2C1=O	ZINC000006535860	EE	Annotated	Anodyne	in-vitro
COC(=O)/C(=N\OCc1ccc(C#N)cc1)c1c(C)nn(C)c1C	ZINC000006550884	EE	Annotated	Mild	 
C/C(=N/NC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1	ZINC000006556161	EE	Annotated	Reactive	 
C/C(=N/NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1	ZINC000006556217	EE	Annotated	Reactive	 
C[C@@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	ZINC000006576703	EE	Annotated	Anodyne	
C[C@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000006576704	EE	Annotated	Anodyne	 
C[C@@H](NC(=O)OC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000006576705	EE	Annotated	Anodyne	 
N#CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccsc21	ZINC000006579760	EE	Annotated	Mild	
O=C(O)c1ccc(O[C@@H]2CC(=O)N2C(=O)NCc2ccccc2)cc1	ZINC000006579990	EE	Annotated	Anodyne	
Ic1nc2cncnc2n1Cc1ccccc1	ZINC000006581006	EE	Annotated	Anodyne	
O=c1[nH]c(=O)n(Cc2ccccc2CO)cc1Sc1ccccc1	ZINC000006581753	EE	Annotated	Anodyne	
C/C(=N\NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1	ZINC000006625447	EE	Annotated	Reactive	 
CCOC(=O)Cn1nc(NC(=O)c2cc(OC)cc(OC)c2)cc1C	ZINC000006701928	EE	Annotated	Anodyne	 
O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1ccc(N2CCCC2=O)cc1	ZINC000006704737	EE	Annotated	Anodyne	 
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccc(N2CCCC2=O)cc1	ZINC000006704743	EE	Annotated	Anodyne	 
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NCc1ccc(N2CCCC2=O)cc1	ZINC000006704750	EE	Annotated	Anodyne	 
O=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1CC=CC[C@H]1C(=O)O	ZINC000006704755	EE	Annotated	Anodyne	 
NCCc1nc2cc(Cc3ccc4[nH]c(CCN)nc4c3)ccc2[nH]1	ZINC000006721286	EE	Annotated	Anodyne	 
C[C@@H]1CCCC[C@@H]1NC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O	ZINC000006732949	EE	Annotated	Anodyne	 
C[C@H]1CCCC[C@@H]1NC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O	ZINC000006732950	EE	Annotated	Anodyne	 
C[C@@H]1CCCC[C@H]1NC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O	ZINC000006732951	EE	Annotated	Anodyne	 
C[C@H]1CCCC[C@H]1NC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O	ZINC000006732952	EE	Annotated	Anodyne	 
CCCN1C(=O)c2cc(C(=O)NCCCOC(C)C)ccc2[C@H]1O	ZINC000006736935	EE	Annotated	Anodyne	 
CCCN1C(=O)c2cc(C(=O)NCCCOC(C)C)ccc2[C@@H]1O	ZINC000006736936	EE	Annotated	Anodyne	 
O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2cccc(Cl)c21	ZINC000006744640	EE	Annotated	Reactive	
CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O	ZINC000006744822	EE	Annotated	Anodyne	
O=c1c2cnc(NCc3cccnc3)nc2ccn1Cc1cccnc1	ZINC000006745588	EE	Annotated	Anodyne	 
CCc1cc2c(cc3c(=O)n(CC(=O)N[C@@H](C)CC)ncn32)s1	ZINC000006749529	EE	Annotated	Anodyne	 
CCc1cc2c(cc3c(=O)n(CC(=O)N[C@H](C)CC)ncn32)s1	ZINC000006749530	EE	Annotated	Anodyne	 
CCc1ccc(CNC(=O)CN2C(=O)CSc3ncccc32)cc1	ZINC000006750895	EE	Annotated	Anodyne	 
Cc1ccc2c(cnn2C(=O)CCCC(=O)NCCN2CCCC2)c1	ZINC000006768599	EE	Annotated	Anodyne	 
Cc1ccc2c(cnn2C(=O)CCCC(=O)NC[C@@H]2CCCO2)c1	ZINC000006768623	EE	Annotated	Anodyne	 
Cc1ccc2c(cnn2C(=O)CCCC(=O)NC[C@H]2CCCO2)c1	ZINC000006768624	EE	Annotated	Anodyne	 
Cc1nn(C(=O)CCCC(=O)NC[C@@H]2CCCO2)c2ccccc12	ZINC000006768714	EE	Annotated	Anodyne	 
Cc1nn(C(=O)CCCC(=O)NC[C@H]2CCCO2)c2ccccc12	ZINC000006768715	EE	Annotated	Anodyne	 
Cc1ccc(C)c(Cn2nnc(C(=O)NCc3ccccc3)c2N)c1	ZINC000006772544	EE	Annotated	Anodyne	
C[C@@H]1CN(C(=O)CCC(=O)NCc2ccccn2)c2ccccc2O1	ZINC000006780607	EE	Annotated	Anodyne	 
C[C@H]1CN(C(=O)CCC(=O)NCc2ccccn2)c2ccccc2O1	ZINC000006780611	EE	Annotated	Anodyne	 
Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1	ZINC000006781557	EE	Annotated	Anodyne	 
CC[C@@H](C(=O)NC(C)C)n1c2ccccc2c2nc(=O)cc(C)n21	ZINC000006795066	EE	Annotated	Anodyne	
CC[C@H](C(=O)NC(C)C)n1c2ccccc2c2nc(=O)cc(C)n21	ZINC000006795078	EE	Annotated	Anodyne	
CC[C@@H](C)NC(=O)CN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21	ZINC000006795977	EE	Annotated	Anodyne	 
CC[C@H](C)NC(=O)CN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21	ZINC000006795982	EE	Annotated	Anodyne	 
CC[C@@H](C)NC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2cccnc21	ZINC000006795994	EE	Annotated	Anodyne	 
CC[C@H](C)NC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2cccnc21	ZINC000006796006	EE	Annotated	Anodyne	 
C[C@@H](C(=O)N1CCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21	ZINC000006803110	EE	Annotated	Anodyne	 
C[C@H](C(=O)N1CCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21	ZINC000006803112	EE	Annotated	Anodyne	 
CCCN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1F	ZINC000006803862	EE	Annotated	Anodyne	
CCCN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1F	ZINC000006803864	EE	Annotated	Anodyne	
CCCN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1F	ZINC000006803866	EE	Annotated	Anodyne	
CCCN(C1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1F	ZINC000006803867	EE	Annotated	Anodyne	
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC[C@@H]1CCCO1)CO2	ZINC000006805885	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC[C@H]1CCCO1)CO2	ZINC000006805886	EE	Annotated	Anodyne	 
CCNC(=O)C1CCN(c2nnc(-n3c(C)ccc3C)s2)CC1	ZINC000006806116	EE	Annotated	Anodyne	 
CCCCN(CC)C(=O)Cn1nc(CC)n2c(cc3occc32)c1=O	ZINC000006807332	EE	Annotated	Anodyne	 
O=c1c(Cc2ccccc2)c(N2CCOCC2)nc2n1CCCS2	ZINC000006811684	EE	Annotated	Anodyne	 
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3F)cc2s1	ZINC000006815000	EE	Annotated	Anodyne	
O[C@H](CNc1ccc(Cl)cc1)Cn1nnnc1-c1ccccc1	ZINC000006822320	EE	Annotated	Anodyne	
O[C@@H](CNc1ccc(Cl)cc1)Cn1nnnc1-c1ccccc1	ZINC000006822322	EE	Annotated	Anodyne	
Cc1ccc(NC[C@H](O)Cn2nnnc2-c2ccccc2)cc1F	ZINC000006822691	EE	Annotated	Anodyne	 
Cc1ccc(NC[C@@H](O)Cn2nnnc2-c2ccccc2)cc1F	ZINC000006822692	EE	Annotated	Anodyne	 
O[C@H](CNc1ccccc1Cl)Cn1nnnc1-c1ccccc1	ZINC000006822754	EE	Annotated	Anodyne	 
O[C@@H](CNc1ccccc1Cl)Cn1nnnc1-c1ccccc1	ZINC000006822755	EE	Annotated	Anodyne	 
CCc1nc2nc(C)cc(N3CCN(C4CCCCC4)CC3)n2n1	ZINC000006823045	EE	Annotated	Anodyne	 
CNC(=O)C1CCN(C(=O)N2C[C@H](C)Oc3ccc(C)cc32)CC1	ZINC000006842317	EE	Annotated	Anodyne	 
CNC(=O)C1CCN(C(=O)N2C[C@@H](C)Oc3ccc(C)cc32)CC1	ZINC000006842320	EE	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1	ZINC000006859346	EE	Annotated	Anodyne	 
O=C(c1ccco1)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1	ZINC000006859348	EE	Annotated	Anodyne	 
CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)c2cccnc2)c1C	ZINC000006862856	EE	Annotated	Reactive	 
COc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccccc3F)=N2)cc1	ZINC000006869503	EE	Annotated	Clean	 
COc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccccc3F)=N2)cc1	ZINC000006869556	EE	Annotated	Clean	 
O=C1C[C@@H](c2ccccc2Cl)N=C(NC(=O)c2cccnc2)N1	ZINC000006869879	EE	Annotated	Clean	 
O=C1C[C@H](c2ccccc2Cl)N=C(NC(=O)c2cccnc2)N1	ZINC000006869892	EE	Annotated	Clean	 
CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccccc3)=N2)cc1	ZINC000006870042	EE	Annotated	Clean	 
CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccccc3)=N2)cc1	ZINC000006870066	EE	Annotated	Clean	 
Cc1cc2c(cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C)OCC(=O)N2	ZINC000006873766	EE	Annotated	Anodyne	 
Cc1cc2c(cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C)OCC(=O)N2	ZINC000006873771	EE	Annotated	Anodyne	 
Cc1cc2c(cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C)OCC(=O)N2	ZINC000006873782	EE	Annotated	Anodyne	 
Cc1cc2c(cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C)OCC(=O)N2	ZINC000006873784	EE	Annotated	Anodyne	 
CNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21	ZINC000006902155	EE	Annotated	Anodyne	 
Cc1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)c(C)c1	ZINC000006918346	EE	Annotated	Anodyne	 
c1ccc(N2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)nc1	ZINC000006932637	EE	Annotated	Anodyne	 
Cc1ccc(C2(CN(C)Cc3c(C)nn(C)c3C)CCNCC2)nc1	ZINC000065373167	EE	Annotated	Anodyne	 
Cc1ccsc1CNC(=O)N[C@@H]1CCCc2c1cnn2CCO	ZINC000065437368	EE	Annotated	Anodyne	 
Cc1ccsc1CNC(=O)N[C@H]1CCCc2c1cnn2CCO	ZINC000065437370	EE	Annotated	Anodyne	 
O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3cccnc3)cnn12	ZINC000653628368	EE	Annotated	Anodyne	
O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(Cc3ccccn3)cnn12	ZINC000653630343	EE	Annotated	Anodyne	
CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12	ZINC000653633825	EE	Annotated	Anodyne	
O=c1cc(-c2ccc3nn[nH]c3c2)[nH]c2c(-c3ccccn3)cnn12	ZINC000653661733	EE	Annotated	Anodyne	
COC(=O)CCCC#Cc1ccc(Cn2cc(C)c(O)nc2=O)cc1	ZINC000653663521	EE	Annotated	Mild	
Cc1nn2c(=O)cc(-c3ccc4nn[nH]c4c3)[nH]c2c1-c1ccccn1	ZINC000653663536	EE	Annotated	Anodyne	
O=c1cc(-c2ccc3nn[nH]c3c2)nc2[nH]c(-c3ccc(F)cc3)nn12	ZINC000653663966	EE	Annotated	Anodyne	
O=c1cc(-c2ccc3nn[nH]c3c2)nc2nc(-c3ccccc3)[nH]n12	ZINC000653663969	EE	Annotated	Anodyne	
Nc1nn2c(=O)cc(-c3ccc4nn[nH]c4c3)[nH]c2c1-c1ccccc1	ZINC000653663977	EE	Annotated	Anodyne	
Cc1cc2nn[nH]c2cc1-c1cc(=O)n2ncc(-c3ccccn3)c2[nH]1	ZINC000653665241	EE	Annotated	Anodyne	
Cc1ccccc1-c1nc2nc(-c3ccc4nn[nH]c4c3)cc(=O)n2[nH]1	ZINC000653666144	EE	Annotated	Anodyne	
O=c1cc(-c2ccc3nn[nH]c3c2)[nH]c2c(-c3cccnc3)cnn12	ZINC000653667423	EE	Annotated	Anodyne	
CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC(F)C2)n1	ZINC000653670155	EE	Annotated	Anodyne	
O=c1cc(-c2cc3nn[nH]c3cc2F)[nH]c2c(-c3ccccn3)cnn12	ZINC000653677638	EE	Annotated	Anodyne	
O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ccccn3)cnn12	ZINC000653677675	EE	Annotated	Anodyne	
Nc1nn2c(=O)cc(-c3ccc4n[nH]cc4c3)[nH]c2c1-c1ccccn1	ZINC000653681694	EE	Annotated	Anodyne	
Cn1nnc2cc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)ccc21	ZINC000653684242	EE	Annotated	Anodyne	
Cn1cncc1C#Cc1ccc2nnc(-c3ccc4c(c3)OCO4)n2c1	ZINC000653684770	EE	Annotated	Mild	
CCO[C@@H](C)/C=C/C=C/[C@@H](O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690514	EE	Annotated	Anodyne	
CCO[C@H](C)/C=C/C=C/[C@H](O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690515	EE	Annotated	Anodyne	
CCO[C@H](C)/C=C/C=C/[C@@H](O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690516	EE	Annotated	Anodyne	
CCO[C@@H](C)/C=C/C=C/[C@H](O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690517	EE	Annotated	Anodyne	
CCO[C@H](/C=C/C=C/[C@H](C)O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690523	EE	Annotated	Anodyne	
CCO[C@@H](/C=C/C=C/[C@@H](C)O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690524	EE	Annotated	Anodyne	
CCO[C@H](/C=C/C=C/[C@@H](C)O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690525	EE	Annotated	Anodyne	
CCO[C@@H](/C=C/C=C/[C@H](C)O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000653690526	EE	Annotated	Anodyne	
Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(B(O)O)cc1	ZINC000653692032	EE	Annotated	Reactive	
CCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21	ZINC000653692122	EE	Annotated	Mild	
CCO/C=N/n1cnc2c(oc3nc(C(F)(F)F)ccc32)c1=O	ZINC000653695842	EE	Annotated	Mild	
CCOC(=O)Cn1cnc2c(oc3nc(C(F)(F)F)ccc32)c1=O	ZINC000653695849	EE	Annotated	Anodyne	
CCOC(=O)c1cccc(N(C)C2=NC(=N)NC3(CCCCC3)N2)c1	ZINC000653700710	EE	Annotated	Anodyne	
COc1ccc(-n2cnc3ccc(OC)cc3c2=O)c(COC=O)c1	ZINC000653703930	EE	Annotated	Anodyne	
COc1ccc(-n2c(S)nc3ccc(OC)cc3c2=O)c(CO)c1	ZINC000653703980	EE	Annotated	Anodyne	
O=C1c2ccccc2C(=O)N1C/C=N/NC(=S)Nc1ccccc1	ZINC000653704154	EE	Annotated	Mild	
COc1ccc(-n2cc(Cn3cc(/C=N/O)c4cccnc43)nn2)cc1	ZINC000653716952	EE	Annotated	Mild	
COc1cccc(-n2cc(Cn3cc(/C=N/O)c4cccnc43)nn2)c1	ZINC000653717065	EE	Annotated	Mild	
COC(=O)[C@@H]1C[C@]23CC[C@@]14Nc1ccccc1[C@@]41CCN(C(=O)C2)[C@@H]31	ZINC000653719479	EE	Annotated	Anodyne	
CCCCCc1cc(C(=O)N[C@H]2COc3ccccc3NC2=O)n[nH]1	ZINC000653719906	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23C[C@@H]1C[C@H]1O[C@@H]4OC[C@]5([C@H](CCC(C)(C)[C@@H]45)OC2=O)[C@H]13	ZINC000653721426	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653722044	EE	Annotated	Mild	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653723647	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653723654	EE	Annotated	Anodyne	
Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)[n+](=O)c2ccccc2n1O	ZINC000653723929	EE	Annotated	Mild	
C[C@]1(COc2ccc(C(F)(F)F)nc2)Cn2cc([N+](=O)[O-])nc2O1	ZINC000653724574	EE	Annotated	Bother	
C[C@@]1(COc2ccc(C(F)(F)F)nc2)Cn2cc([N+](=O)[O-])nc2O1	ZINC000653724575	EE	Annotated	Bother	
COc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1OC	ZINC000653725374	EE	Annotated	Anodyne	
O=C1c2c(O)cc(O)cc2O[C@H]1Cc1ccc(N2CCOCC2)cc1	ZINC000653725527	EE	Annotated	Anodyne	 
O=C1c2c(O)cc(O)cc2O[C@@H]1Cc1ccc(N2CCOCC2)cc1	ZINC000653725528	EE	Annotated	Anodyne	 
CCOC(=O)[C@@H](/C=N/NC(N)=S)c1ccc(C(F)(F)F)cc1	ZINC000653726139	EE	Annotated	Mild	
CCOC(=O)[C@H](/C=N/NC(N)=S)c1ccc(C(F)(F)F)cc1	ZINC000653726140	EE	Annotated	Mild	
N=C(N/N=C/c1cnccc1Cl)N/N=C/c1cnccc1Cl	ZINC000653729308	EE	Annotated	Mild	
C[C@]1(COc2ccc(C(F)(F)F)cn2)Cn2cc([N+](=O)[O-])nc2O1	ZINC000653733775	EE	Annotated	Bother	
C[C@@]1(COc2ccc(C(F)(F)F)cn2)Cn2cc([N+](=O)[O-])nc2O1	ZINC000653733776	EE	Annotated	Bother	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12[C@H](CCC(C)(C)[C@H]1CO[C@H]2O)OC3=O	ZINC000653739746	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12[C@@H](O)OC[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653739747	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12[C@@H](O)OC[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653739748	EE	Annotated	Anodyne	
C[C@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12[C@H](CCC(C)(C)[C@H]1CO[C@H]2O)OC3=O	ZINC000653739749	EE	Annotated	Anodyne	
C[C@@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653741256	EE	Annotated	Anodyne	
C[C@@H]1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000653741258	EE	Annotated	Anodyne	
Cn1ccc(=O)c(C(=O)Nc2nsc3ccc([N+](=O)[O-])cc23)c1	ZINC000653745109	EE	Annotated	Bother	
Cc1[nH]nc(O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)nc(O)nc1O	ZINC000653754296	EE	Annotated	Anodyne	
Cc1[nH]nc(O)c1[C@@H](c1ccccc1Cl)c1c(O)nc(O)nc1O	ZINC000653754325	EE	Annotated	Anodyne	
O=C(CNC(=O)c1coc(-c2ccccc2O)n1)Nc1ccccc1	ZINC000653757102	EE	Annotated	Anodyne	
Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccccc2)C3=O)n1	ZINC000653757908	EE	Annotated	Anodyne	
Cc1nnc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccccc2)C3=O)o1	ZINC000653757917	EE	Annotated	Anodyne	
Nc1ncc(-c2cc(N3CCC3)nc(N3CCC3)n2)cc1OC(F)F	ZINC000653760502	EE	Annotated	Anodyne	
C=CCOC1=CC(=O)C2=C(C1=O)[C@]13CCC[C@](C)(C(=O)OC1)[C@@H]3C=C2	ZINC000653762386	EE	Annotated	Mild	
Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3C4)nc(N3CC4CC3C4)n2)cn1	ZINC000653762387	EE	Annotated	Anodyne	
Cc1[nH]nc(O)c1[C@@H](c1ccccc1)c1c(O)nc(S)nc1O	ZINC000653764482	EE	Annotated	Anodyne	
Cc1[nH]nc(O)c1[C@@H](c1ccc(F)cc1)c1c(O)nc(S)nc1O	ZINC000653765543	EE	Annotated	Anodyne	
Oc1ccc([C@@H]2OC[C@H]3[C@H](c4ccc5c(c4)OCO5)OC[C@@]23O)cc1	ZINC000653766966	EE	Annotated	Anodyne	
CCOC(=O)c1[nH]c2ccccc2c1CNNC(=O)c1ccncc1	ZINC000653769916	EE	Annotated	Reactive	
COc1ccccc1NC(=O)ONC(=N)c1ccc2nonc2c1	ZINC000653778438	EE	Annotated	Mild	
Cn1ccc(-c2cn(-c3ccccc3Cl)c(=O)c3c(N)n[nH]c23)n1	ZINC000653782523	EE	Annotated	Anodyne	
C[C@@]12CC[C@@H]3C(=C[C@H]4OC(=O)[C@@]5(C)C(=O)CC[C@@]3(C)[C@@H]45)[C@@H]1OC[C@@H]2O	ZINC000653782568	EE	Annotated	Anodyne	
Nc1nc(C(=O)NCc2cccc3nc[nH]c23)c2cccc(F)c2n1	ZINC000653784927	EE	Annotated	Anodyne	
O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccc4ccccc4c3)[C@@H]12	ZINC000653794068	EE	Annotated	Anodyne	
COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]12	ZINC000653794074	EE	Annotated	Anodyne	
COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccccc3Cl)[C@@H]12	ZINC000653794119	EE	Annotated	Anodyne	
CCOC(=O)c1cc(=O)c(O)c2oc3cc(N(C)C)ccc3nc1-2	ZINC000653794500	EE	Annotated	Bother	
Cc1cnc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(C#N)(C5)C4)cnn2c1	ZINC000653795385	EE	Annotated	Mild	
O=C(NC12C[C@H]3CC(O)(C[C@@H](C1)c1ccccc13)C2)[C@H]1CCCN1	ZINC000653796395	EE	Annotated	Anodyne	
CCOC(=O)c1cnn(-c2ccc(-c3ccc(OC)cc3)nn2)c1N	ZINC000653796568	EE	Annotated	Anodyne	
CCOC(=O)c1cnn(-c2ccc(-c3ccccc3OC)nn2)c1N	ZINC000653796617	EE	Annotated	Anodyne	
O=[N+]([O-])c1cc(C(F)(F)F)cc2c1sc(C1=NCCO1)[n+]2[O-]	ZINC000653803624	EE	Annotated	Bother	
CN(C)CCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O	ZINC000653808329	EE	Annotated	Anodyne	
Nc1nc(O)c2[nH]cc(C(=O)c3ccc(Br)cc3)c2n1	ZINC000653808743	EE	Annotated	Anodyne	
CC(C)(C)C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1	ZINC000653810892	EE	Annotated	Anodyne	
COc1cc(C)c(-c2nc(=O)o[nH]2)cc1-c1ccc(C#CCO)s1	ZINC000653812759	EE	Annotated	Mild	
COc1cc2c(=O)nc(-c3ccc(CN)cc3)[nH]c2c(OC)c1OC	ZINC000653819872	EE	Annotated	Anodyne	
COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC3)cc(OC)c1OC	ZINC000653822636	EE	Annotated	Reactive	
COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC3)cc(OC)c1OC	ZINC000653822637	EE	Annotated	Reactive	
CCCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CCC)c1=O	ZINC000653822858	EE	Annotated	Anodyne	
CC(C)Oc1cc2c(cc1NC(=O)C1CCOCC1)n(C)c(=O)n2C	ZINC000653827689	EE	Annotated	Anodyne	
O=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCCO)s2)c1	ZINC000653827942	EE	Annotated	Mild	
CN(C)C(=O)c1ccc(-c2cc(C3=CC(=O)C=CC3=O)no2)s1	ZINC000653827949	EE	Annotated	Mild	
Cc1c(C(=O)CN(C)Cc2ccccc2)[n+](=O)c2ccccc2n1O	ZINC000653829340	EE	Annotated	Anodyne	
C[C@@H]1CN(C(=O)C(C)(C)C)CCN1C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000653834961	EE	Annotated	Bother	
C[C@H]1CN(C(=O)C(C)(C)C)CCN1C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000653834962	EE	Annotated	Bother	
O=C(CSc1nc2ccccc2o1)N/N=C/c1cccc(O)c1O	ZINC000653840627	EE	Annotated	Reactive	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3ccccc3)[C@H](C)[C@H]12	ZINC000653842117	EE	Annotated	Anodyne	
O=C(Cc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-])c1ccccc1	ZINC000653844267	EE	Annotated	Bother	
NC(=O)CC1(n2cc(Nc3ncnc4[nH]ccc34)cn2)CCCC1	ZINC000653846536	EE	Annotated	Anodyne	
NC(=O)CC1(n2cc(Nc3ncnc4[nH]ccc34)cn2)CCCCC1	ZINC000653846552	EE	Annotated	Anodyne	
O=C(Cc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-])c1cccs1	ZINC000653847536	EE	Annotated	Bother	
CCN1c2cc(-n3c(O)nc4ncccc43)ccc2C(=O)NC1(C)C	ZINC000653848903	EE	Annotated	Anodyne	
CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	ZINC000653861057	EE	Annotated	Anodyne	
COc1ccc(/C=N/NC(=O)c2c[nH]c3c(F)cccc3c2=O)cc1	ZINC000653861108	EE	Annotated	Reactive	
CN1CCN(/C=C2\CCn3c2nc(=O)c2c(Cl)cccc23)CC1	ZINC000653862920	EE	Annotated	Anodyne	
COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccc3sccc3c2)C1	ZINC000653866582	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cc(-c2ccccn2)[nH]n1	ZINC000653873774	EE	Annotated	Bother	
CC(=O)Nc1nc(N[C@H](C(=O)OC(C)(C)C)C(C)C)c2nc[nH]c2n1	ZINC000653878484	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cc(-c3ccccn3)[nH]n2)cc1	ZINC000653880643	EE	Annotated	Bother	
CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	ZINC000653880660	EE	Annotated	Anodyne	
O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@H](Cn2ccnc2)C1	ZINC000653882975	EE	Annotated	Anodyne	
O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@@H](Cn2ccnc2)C1	ZINC000653882978	EE	Annotated	Anodyne	
COc1ccc(S(=O)(=O)Oc2cc(-c3ccccn3)[nH]n2)cc1	ZINC000653885943	EE	Annotated	Anodyne	
O=C(N/N=C/c1ccc(O)cc1)c1c[nH]c2c(F)cccc2c1=O	ZINC000653890256	EE	Annotated	Reactive	
CS(=O)(=O)c1ccc(/C=N/Nc2nncc3ccccc23)cc1	ZINC000653890316	EE	Annotated	Mild	
CCN1CCN(/C=C2\CCn3c2nc(=O)c2c(Cl)cccc23)CC1	ZINC000653893436	EE	Annotated	Anodyne	
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C(N)=O)nn4C)c2N1	ZINC000653900951	EE	Annotated	Anodyne	
C=C1C[C@]2(OC1=O)C(=O)Nc1c([N+](=O)[O-])cc(Br)cc12	ZINC000653901782	EE	Annotated	Mild	
C=C1C[C@@]2(OC1=O)C(=O)Nc1c([N+](=O)[O-])cc(Br)cc12	ZINC000653901783	EE	Annotated	Mild	
COc1ccc([C@]2(O)Sc3ccccc3-n3c2noc3=O)cc1	ZINC000653903306	EE	Annotated	Anodyne	
COc1ccc([C@@]2(O)Sc3ccccc3-n3c2noc3=O)cc1	ZINC000653903307	EE	Annotated	Anodyne	
O=C1C=C2C(I)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	ZINC000653914436	EE	Annotated	Anodyne	
O=c1c(O)c(/C=C/c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12	ZINC000653916407	EE	Annotated	Clean	
Cc1cccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c12	ZINC000653917158	EE	Annotated	Clean	
Cc1ccc2c(c1)cc(/C=C1\SC(=S)NC1=O)c1nnnn12	ZINC000653917174	EE	Annotated	Clean	
Cc1ccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c2c1	ZINC000653917184	EE	Annotated	Clean	
Cc1cc(C)c(CNC(=O)NC[C@H]2COc3ccccc3C2)c(=O)[nH]1	ZINC000065543179	EE	Annotated	Anodyne	 
Cc1cc(C)c(CNC(=O)NC[C@@H]2COc3ccccc3C2)c(=O)[nH]1	ZINC000065543180	EE	Annotated	Anodyne	 
CSCC[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	ZINC000066058914	EE	Annotated	Anodyne	
CNc1nn2c(C)cc(COC)nc2c1S(=O)(=O)c1ccccc1	ZINC000066066120	EE	Annotated	Anodyne	
O=[N+]([O-])c1cn(C[C@@H](O)c2ccc(F)cc2)c(Br)n1	ZINC000066077244	EE	Annotated	Bother	
O=[N+]([O-])c1cn(C[C@H](O)c2ccc(F)cc2)c(Br)n1	ZINC000066077246	EE	Annotated	Bother	
Cc1cc(C)n(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)n1	ZINC000066077307	EE	Annotated	Mild	
CCCCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O	ZINC000066098618	EE	Annotated	Anodyne	
CSc1nn2c(CO)cc(C)nc2c1S(=O)(=O)c1ccccc1	ZINC000066098677	EE	Annotated	Anodyne	
CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(F)c1	ZINC000066098763	EE	Annotated	Anodyne	
CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1	ZINC000066098764	EE	Annotated	Anodyne	
CCOC(=O)c1cn(C(C)(C)C)c2c(ccc3c2nnn3C)c1=O	ZINC000066100705	EE	Annotated	Anodyne	
C=C(C)Cn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3C)c21	ZINC000066100708	EE	Annotated	Mild	
CCOC(=O)c1cn(CC2CCC2)c2c(ccc3c2nnn3C)c1=O	ZINC000066100711	EE	Annotated	Anodyne	
Cn1cc(C(=O)O)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21	ZINC000066100712	EE	Annotated	Anodyne	
COc1cccc(-c2nnc(-c3cn(C4CCN(C)CC4)nn3)o2)c1	ZINC000066103067	EE	Annotated	Anodyne	
CCOCn1c(Cc2ccc(F)cc2)c(C(C)C)c(=O)n(O)c1=O	ZINC000066103418	EE	Annotated	Anodyne	
CCN1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1	ZINC000066103802	EE	Annotated	Anodyne	
COc1ccc2c(c1)[n+](=O)nc(NCO[C@@H](C)c1ccccc1)n2O	ZINC000066122760	EE	Annotated	Anodyne	 
COc1ccc2c(c1)[n+](=O)nc(NCO[C@H](C)c1ccccc1)n2O	ZINC000066122762	EE	Annotated	Anodyne	 
CN(C)c1cccc(-c2ncc(F)c(N3CCC(C(N)=O)CC3)n2)c1	ZINC000066124569	EE	Annotated	Anodyne	
CN(C)c1cccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2F)c1	ZINC000066167180	EE	Annotated	Anodyne	
O=C(COC(=O)c1ccc([N+](=O)[O-])o1)N[C@H]1CCc2ccccc21	ZINC000066251840	EE	Annotated	Bother	
O=C(COC(=O)c1ccc([N+](=O)[O-])o1)N[C@@H]1CCc2ccccc21	ZINC000066251841	EE	Annotated	Bother	
CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	ZINC000066251989	EE	Annotated	Anodyne	
CC(C)(C)c1ccc(C(=O)NN2C(=O)N[C@]3(CC3(C)C)C2=O)cc1	ZINC000066252208	EE	Annotated	Anodyne	
CC(C)(C)c1ccc(C(=O)NN2C(=O)N[C@@]3(CC3(C)C)C2=O)cc1	ZINC000066252209	EE	Annotated	Anodyne	
CC1(C)C[C@]12NC(=O)N(NC(=O)c1ccc(C(F)(F)F)cc1)C2=O	ZINC000066252218	EE	Annotated	Anodyne	
CC1(C)C[C@@]12NC(=O)N(NC(=O)c1ccc(C(F)(F)F)cc1)C2=O	ZINC000066252219	EE	Annotated	Anodyne	
O=C1C(F)=C(N2CCOCC2)C(=O)c2c(F)c(F)c(F)c(F)c21	ZINC000066259091	EE	Annotated	Mild	
COC(=O)c1sc2cc(-c3cnc(OC)nc3OC)cnc2c1N	ZINC000066260006	EE	Annotated	Anodyne	
COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	ZINC000066263472	EE	Annotated	Anodyne	
Cc1nnc(NC(=O)NCCN(C(=O)OC(C)(C)C)C2CC2)s1	ZINC000067012694	EE	Annotated	Anodyne	 
COc1ccccc1CN1C(=O)O[C@@H]2CN(c3nccs3)C[C@@H]21	ZINC000067643328	EE	Annotated	Anodyne	 
Cc1cccc2cc(CN3CCC(N4CCOCC4)CC3)c(=O)[nH]c12	ZINC000067673265	EE	Annotated	Anodyne	 
Cc1nc[nH]c1[C@@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1	ZINC000067674809	EE	Annotated	Anodyne	
Cc1nc[nH]c1[C@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1	ZINC000067674810	EE	Annotated	Anodyne	
COc1ccc(N2C(=O)CN(Cc3cn(C)nc3C)CC2(C)C)cc1	ZINC000067675176	EE	Annotated	Anodyne	 
CSc1ccccc1N1C(=O)CN(Cc2cnn(C)c2)C[C@H]1C	ZINC000067688391	EE	Annotated	Anodyne	 
CSc1ccccc1N1C(=O)CN(Cc2cnn(C)c2)C[C@@H]1C	ZINC000067688392	EE	Annotated	Anodyne	 
COCc1ncc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1	ZINC000067742405	EE	Annotated	Anodyne	 
CN1CCC(N(C)C[C@H]2CC[C@@H](Cc3cccc(CO)c3)O2)CC1	ZINC000067819952	EE	Annotated	Anodyne	 
Cc1nc(CNCc2cccc(O[C@@]34CCCN(CC3)C4)c2)n[nH]1	ZINC000067834399	EE	Annotated	Anodyne	 
C[C@@H](c1ccncn1)N(C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	ZINC000067872877	EE	Annotated	Anodyne	 
C[C@H](c1ccncn1)N(C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	ZINC000067872878	EE	Annotated	Anodyne	 
C[C@H](NC(=O)c1nc(N2CCOCC2)n2ccccc12)C(C)(C)C	ZINC000068107032	EE	Annotated	Anodyne	
C[C@@H](NC(=O)c1nc(N2CCOCC2)n2ccccc12)C(C)(C)C	ZINC000068107036	EE	Annotated	Anodyne	
O=c1cc2c(nn1Cc1cccc(C(F)(F)F)c1)[C@H]1CNC[C@@H]2C1	ZINC000068150420	EE	Annotated	Anodyne	
Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@@H]1c1ccccc1	ZINC000068201018	EE	Annotated	Anodyne	 
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cccc(c23)N[C@@H]1c1ccccc1	ZINC000068201020	EE	Annotated	Anodyne	 
Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccccc1	ZINC000068201022	EE	Annotated	Anodyne	 
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccccc1	ZINC000068201026	EE	Annotated	Anodyne	 
C[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1	ZINC000068203564	EE	Annotated	Anodyne	
O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12	ZINC000068206287	EE	Annotated	Anodyne	 
O=C(N[C@@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12	ZINC000068206298	EE	Annotated	Anodyne	 
COc1cc(N2CCc3nc(NC(C)=O)sc3C2)cnc1OC	ZINC000068245417	EE	Annotated	Anodyne	 
CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21	ZINC000068248385	EE	Annotated	Anodyne	 
O=C(N[C@@H]1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12	ZINC000068249333	EE	Annotated	Anodyne	 
Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1	ZINC000068250015	EE	Annotated	Anodyne	
CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC)nc2s1	ZINC000069063181	EE	Annotated	Anodyne	
Cc1ccc([C@@H](C)NC(=O)N2CCN(C(=O)CC(F)(F)F)CC2)o1	ZINC000069422134	EE	Annotated	Anodyne	 
Cc1ccc([C@H](C)NC(=O)N2CCN(C(=O)CC(F)(F)F)CC2)o1	ZINC000069422135	EE	Annotated	Anodyne	 
CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CC=C[C@]4(C)C(=O)O[C@@H]([C@H]43)[C@H]3O[C@]213	ZINC000069481937	EE	Annotated	Anodyne	in-vitro biogenic
C=C1C2=C(O)[C@H](O)[C@H](C)C=C2C(=O)c2cc(OC)c(O)c(OC)c21	ZINC000069482139	EE	Annotated	Mild	in-vitro biogenic
C=C1C2=C(O)[C@H](O)[C@H](C)C=C2C(=O)c2cc(O)c(OC)c(OC)c21	ZINC000069482142	EE	Annotated	Mild	in-vitro biogenic
CC(C)c1nnc2n1C[C@H](CNCc1nnc(C(C)(C)C)o1)CC2	ZINC000069626434	EE	Annotated	Anodyne	 
CC(C)c1nnc2n1C[C@@H](CNCc1nnc(C(C)(C)C)o1)CC2	ZINC000069626437	EE	Annotated	Anodyne	 
Cc1ccc(C(=O)N[C@@H](C#N)c2ccsc2)cc1NS(C)(=O)=O	ZINC000069704394	EE	Annotated	Mild	 
Cc1ccc(C(=O)N[C@H](C#N)c2ccsc2)cc1NS(C)(=O)=O	ZINC000069704395	EE	Annotated	Mild	 
Cc1ncc(CN[C@@H]2CCCN(Cc3noc(C4CC4)n3)C2)s1	ZINC000069707521	EE	Annotated	Anodyne	 
Cc1ncc(CN[C@H]2CCCN(Cc3noc(C4CC4)n3)C2)s1	ZINC000069707523	EE	Annotated	Anodyne	 
CCc1nc2n(n1)C[C@H](NCc1noc(-c3ccc(C)cc3)n1)CC2	ZINC000069810848	EE	Annotated	Anodyne	 
CCc1nc2n(n1)C[C@@H](NCc1noc(-c3ccc(C)cc3)n1)CC2	ZINC000069810851	EE	Annotated	Anodyne	 
CCOC(=O)c1c(S(=O)(=O)NC(C)(C)CC)c(C)n(C)c1C	ZINC000007002799	EE	Annotated	Anodyne	 
Cc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(C)cc32)cc1	ZINC000007004165	EE	Annotated	Anodyne	 
CCOc1ccc(N(C)S(=O)(=O)c2csc(C(N)=O)c2)cc1	ZINC000007006266	EE	Annotated	Anodyne	 
CC(C)(C)OC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O	ZINC000007007608	EE	Annotated	Anodyne	 
CC(C)(C)OC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O	ZINC000007007609	EE	Annotated	Anodyne	 
COc1cccc(CN(C)S(=O)(=O)c2c(C)noc2C)c1OC	ZINC000007246647	EE	Annotated	Anodyne	 
C=C1[C@@H]2CC[C@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@@H]5OC[C@]23[C@H]54)[C@@H]1O	ZINC000070450909	EE	Annotated	Mild	in-vitro biogenic
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@H]5OC[C@]23[C@H]54)[C@@H]1O	ZINC000070450911	EE	Annotated	Mild	in-vitro biogenic
CCCCOC(=O)c1cc2c3cc[cH-]cc-3nc2c([C@@H](O)CO)n1	ZINC000070451092	EE	Annotated	Anodyne	in-vitro biogenic
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)CO	ZINC000070454137	EE	Annotated	Clean	in-vitro biogenic
COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@H]21	ZINC000070454207	EE	Annotated	Anodyne	in-vitro biogenic
COc1ccc2c(c1O)C[N+]1(C)CC[C@H]3C[C@@H](O)[C@H](OC)C[C@@H]3[C@H]1C2	ZINC000070454858	EE	Annotated	Clean	in-vitro biogenic
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000070454925	EE	Annotated	Mild	in-vitro biogenic
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000070454928	EE	Annotated	Mild	in-vitro biogenic
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000070454929	EE	Annotated	Mild	in-vitro biogenic
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O	ZINC000070454931	EE	Annotated	Mild	in-vitro biogenic
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)O	ZINC000070454941	EE	Annotated	Mild	in-vitro biogenic
C[C@@]1(C(=O)CO)C=C2CC[C@H]3[C@@](C)(C[C@H](O)C[C@@]3(C)CO)[C@H]2CC1	ZINC000070455237	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)C3=C(CC[C@H]12)[C@H]1OC[C@H](O)[C@@]1(C)CC3	ZINC000070455239	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]12C[C@@H](O)C[C@@](C)(CO)[C@H]1CCC1=C[C@]3(C)[C@H](C[C@H]12)OC[C@@H]3O	ZINC000070455240	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]12C[C@H](O)C[C@@](C)(CO)[C@H]1CCC1=C[C@]3(C)[C@H](C[C@H]12)OC[C@@H]3O	ZINC000070455241	EE	Annotated	Anodyne	in-vitro biogenic
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3CC[C@](C)([C@@H](O)CO)C=C3[C@@H](O)C[C@@H]12	ZINC000070455258	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]1([C@@H](O)CO)C=C2CC[C@@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@H]2CC1	ZINC000070455261	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]12CC(=O)C[C@@](C)(CO)[C@H]1CCC1=C[C@@](C)([C@@H](O)CO)CC[C@H]12	ZINC000070455263	EE	Annotated	Anodyne	in-vitro biogenic
COc1ccccc1Nc1nc(NCCO)nc2c1NCN2C(C)C	ZINC000070719101	EE	Annotated	Anodyne	
Cc1cc(N2CCc3cnc(C)nc3C2)n2nc(C(F)(F)F)nc2n1	ZINC000071186456	EE	Annotated	Anodyne	 
O=C1OCC2=C1[C@H](c1cc(Br)ccc1O)c1cn[nH]c1N2	ZINC000071281134	EE	Annotated	Anodyne	
O=C1OCC2=C1[C@@H](c1cc(Br)ccc1O)c1cn[nH]c1N2	ZINC000071281137	EE	Annotated	Anodyne	
O=C1NCC(=O)N(Cc2ccco2)[C@H]1CSCc1ccccc1	ZINC000071281294	EE	Annotated	Anodyne	
CCCNC(=O)c1nnc2c(-c3cnccc3OC)cccc2c1N	ZINC000071281369	EE	Annotated	Anodyne	
COc1ncc(C)cc1-c1cccc2c(N)c(C(=O)NC3CC3)nnc12	ZINC000071282315	EE	Annotated	Anodyne	
NC1=N[C@H](c2ccccc2)NC(NCCCOc2ccccc2F)=N1	ZINC000071294382	EE	Annotated	Anodyne	
NC1=N[C@@H](c2ccccc2)NC(NCCCOc2ccccc2F)=N1	ZINC000071294383	EE	Annotated	Anodyne	
O=C1C(N2CCN(c3ccccc3)CC2)=CC(=O)c2c(O)cccc21	ZINC000071294446	EE	Annotated	Mild	
COc1cc2c(cc1OC)CC(Nc1cc(C)nc3ncnn13)C2	ZINC000071294455	EE	Annotated	Anodyne	
CC1(C)N=C(N)N=C(NCCCSc2ccc(Cl)cc2)N1	ZINC000071294478	EE	Annotated	Anodyne	
CO[C@@]12CCN(C)C[C@H]1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2	ZINC000071295053	EE	Annotated	Reactive	
O=C(c1ccco1)c1cnn2c1n[n+]([O-])c1ccc(-c3ccc[nH]3)cc12	ZINC000071295106	EE	Annotated	Anodyne	
O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2c(O)cccc21	ZINC000071295116	EE	Annotated	Mild	
Cc1n[nH]c2c1[C@@H](c1cncc(Br)c1)C1=C(COC1=O)N2	ZINC000071295213	EE	Annotated	Anodyne	
Cc1n[nH]c2c1[C@H](c1cncc(Br)c1)C1=C(COC1=O)N2	ZINC000071295214	EE	Annotated	Anodyne	
CNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N	ZINC000071295285	EE	Annotated	Anodyne	
CCN1CC[C@@]2(OC)OC(N)=C(C#N)[C@@H](c3ccc(OC)cc3)[C@@H]2C1	ZINC000071295742	EE	Annotated	Reactive	
O=C1NCC(=O)N(Cc2ccco2)[C@@H]1CSCc1ccccc1	ZINC000071295974	EE	Annotated	Anodyne	
O=C(O)[C@@H]1CSc2c(C3CC3)c(CN3CCCCC3)cc(=O)n21	ZINC000071295984	EE	Annotated	Anodyne	
NC1=N[C@H](c2ccco2)NC(NCCCOc2ccc(Cl)cc2)=N1	ZINC000071296187	EE	Annotated	Anodyne	
NC1=N[C@@H](c2ccco2)NC(NCCCOc2ccc(Cl)cc2)=N1	ZINC000071296188	EE	Annotated	Anodyne	
C[C@H](CO)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3CO)[C@@](C)(O)CC=C12	ZINC000071296338	EE	Annotated	Anodyne	
O=C1c2ncc3c(ccn3Cc3ncc(F)cc3F)c2CCN1O	ZINC000071296584	EE	Annotated	Clean	
O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000071296665	EE	Annotated	Anodyne	
COc1ccc2c(CN3CCCCC3)cn(CCNC(C)=O)c2n1	ZINC000071315969	EE	Annotated	Anodyne	
N#Cc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3	ZINC000071316158	EE	Annotated	Mild	
O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c1cccc2[N+](=O)[O-]	ZINC000071316330	EE	Annotated	Mild	
C#CCNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1	ZINC000071316655	EE	Annotated	Mild	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C(N)=O)CC[C@@H]12	ZINC000071316725	EE	Annotated	Reactive	
O=C(c1ccccc1)c1c(C(F)F)[n+]([O-])c2cc(F)ccc2[n+]1[O-]	ZINC000071317190	EE	Annotated	Anodyne	
O=C(c1nc[nH]n1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21	ZINC000071318419	EE	Annotated	Anodyne	
Nc1nc2c(c3nn(Cc4ccccc4)c(=O)n13)CCc1ccccc1-2	ZINC000071318574	EE	Annotated	Anodyne	
CC1=C2OCCCCN3C(=O)[C@@](O)(c4ccccc43)[C@@]2(C)SC1=O	ZINC000071329176	EE	Annotated	Mild	
CC1=C2OCCCCN3C(=O)[C@](O)(c4ccccc43)[C@@]2(C)SC1=O	ZINC000071329177	EE	Annotated	Mild	
CC1=C2OCCCCN3C(=O)[C@](O)(c4ccccc43)[C@]2(C)SC1=O	ZINC000071329178	EE	Annotated	Mild	
CC1=C(OCCN2C(=O)C(=O)c3cc(C)ccc32)[C@@H](C)SC1=O	ZINC000071329922	EE	Annotated	Mild	
CC1=C(OCCN2C(=O)C(=O)c3cc(C)ccc32)[C@H](C)SC1=O	ZINC000071329923	EE	Annotated	Mild	
COc1ncc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2n1	ZINC000071330161	EE	Annotated	Anodyne	
C[C@@]1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)NC(=O)NC1=O	ZINC000071335322	EE	Annotated	Anodyne	
C[C@]1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)NC(=O)NC1=O	ZINC000071335325	EE	Annotated	Anodyne	
CCOc1ccc2c(NNC(=O)[C@@H]3CSCN3)cc(C)nc2c1	ZINC000071341041	EE	Annotated	Reactive	
CCOC(=O)C(=O)NCc1cncc(-c2ccc(F)cc2OC)c1	ZINC000071341161	EE	Annotated	Anodyne	
Cc1occ2c1CC[C@H]1[C@H]2C[C@@H]2O[C@@]23[C@H](O)[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]213	ZINC000071341445	EE	Annotated	Anodyne	
O=c1cc(CNCc2ccc([N+](=O)[O-])cc2)oc2ccc(O)c(O)c12	ZINC000071341603	EE	Annotated	Clean	
C#CCOc1ccc(CON(C)C(=O)c2cccn2C)cc1OC	ZINC000071341938	EE	Annotated	Mild	
COCCc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1	ZINC000071613767	EE	Annotated	Mild	 
Cc1cc2[nH]c(CN3CCO[C@H](c4ccc(F)cc4)C3)cc(=O)n2n1	ZINC000071735702	EE	Annotated	Anodyne	 
Cc1cc2[nH]c(CN3CCO[C@@H](c4ccc(F)cc4)C3)cc(=O)n2n1	ZINC000071735704	EE	Annotated	Anodyne	 
CC(C)=CCN1C[C@@H](C(=O)O)C[C@H](C(=O)Nc2ccc(C)nc2)C1	ZINC000071749306	EE	Annotated	Anodyne	 
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000071757706	EE	Annotated	Mild	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000071757899	EE	Annotated	Mild	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000071758078	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	ZINC000071758086	EE	Annotated	Mild	in-man
Cc1cnn(C[C@H]2CCCN2Cc2cc(=O)n3cccc(C)c3n2)c1	ZINC000071875804	EE	Annotated	Anodyne	 
Cc1cnn(C[C@@H]2CCCN2Cc2cc(=O)n3cccc(C)c3n2)c1	ZINC000071875805	EE	Annotated	Anodyne	 
CCN(CC)CC/N=C(N)/C(C#N)=C/c1[nH]c2ccccc2c1O	ZINC000071928347	EE	Annotated	Reactive	 
Cn1nc(C2CCNCC2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21	ZINC000071995100	EE	Annotated	Anodyne	 
Cn1nc([C@@H]2CCCNC2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21	ZINC000071995127	EE	Annotated	Anodyne	 
Cn1nc([C@H]2CCCNC2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21	ZINC000071995128	EE	Annotated	Anodyne	 
Cn1nc([C@@H]2CCCN2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21	ZINC000071995157	EE	Annotated	Anodyne	 
Cn1nc([C@H]2CCCN2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21	ZINC000071995158	EE	Annotated	Anodyne	 
Cc1cc(C(=O)NCC(F)(F)F)c2c(C3CCNCC3)noc2n1	ZINC000071995462	EE	Annotated	Anodyne	 
Cc1cc(C(=O)NCC(F)(F)F)c2c([C@@H]3CCCN3)noc2n1	ZINC000071995467	EE	Annotated	Anodyne	 
Cc1cc(C(=O)NCC(F)(F)F)c2c([C@H]3CCCN3)noc2n1	ZINC000071995468	EE	Annotated	Anodyne	 
O=C(NC1CC1)c1cc(C2CC2)nc2onc(C3CCNCC3)c12	ZINC000071995700	EE	Annotated	Anodyne	 
CCOc1cccc(-c2nc(CNCCN3CCOCC3)co2)c1	ZINC000072101667	EE	Annotated	Anodyne	
Cc1ccc(/C(=N/O)N2CC[C@H](N(C)C)C2)c(Oc2cccnc2)n1	ZINC000072101683	EE	Annotated	Mild	
Cc1ccc(/C(=N/O)N2CC[C@@H](N(C)C)C2)c(Oc2cccnc2)n1	ZINC000072101684	EE	Annotated	Mild	
COCCN/C(=N\O)c1ccc(C)nc1OCc1cccc(F)c1	ZINC000072103446	EE	Annotated	Mild	
CC(=O)NC1CCN([C@H](c2cnccn2)c2ccc(F)cc2F)CC1	ZINC000072103908	EE	Annotated	Anodyne	
CC(=O)NC1CCN([C@@H](c2cnccn2)c2ccc(F)cc2F)CC1	ZINC000072103910	EE	Annotated	Anodyne	
C1CCCC(N2CN=C(N[C@@H]3N[C@@H]4CCCC[C@@H]4S3)NC2)CC1	ZINC000072104350	EE	Annotated	Anodyne	
C1CCCC(N2CN=C(N[C@H]3N[C@@H]4CCCC[C@@H]4S3)NC2)CC1	ZINC000072104351	EE	Annotated	Anodyne	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	ZINC000072104714	EE	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O	ZINC000072104715	EE	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	ZINC000072104716	EE	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O	ZINC000072104717	EE	Annotated	Mild	 
C=CCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)O)cc12	ZINC000072105464	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(=O)CC)C=CC(=O)O[C@@]21C	ZINC000072106697	EE	Annotated	Mild	
CN(C)CCNC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O	ZINC000072106700	EE	Annotated	Clean	
Cc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1	ZINC000072107148	EE	Annotated	Anodyne	
Cc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1	ZINC000072107149	EE	Annotated	Anodyne	
Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@](C)(O)CN1CCCCC1)CC2	ZINC000072107163	EE	Annotated	Anodyne	
Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@@](C)(O)CN1CCCCC1)CC2	ZINC000072107164	EE	Annotated	Anodyne	
CCOC(=O)c1c(C)oc2cc(OCC)c(OS(=O)(=O)O)cc12	ZINC000072107213	EE	Annotated	Anodyne	
C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21	ZINC000072107862	EE	Annotated	Mild	
C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21	ZINC000072107863	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(=O)CCC)C=CC(=O)O[C@@]21C	ZINC000072107897	EE	Annotated	Mild	
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(F)c2)cc1	ZINC000072108457	EE	Annotated	Anodyne	
C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)no3)nc21	ZINC000072108903	EE	Annotated	Mild	
C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)no3)nc21	ZINC000072108904	EE	Annotated	Mild	
C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21	ZINC000072110304	EE	Annotated	Mild	
C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21	ZINC000072110305	EE	Annotated	Mild	
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2F)cc1	ZINC000072111236	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2Cc2ccccc2)cc1	ZINC000072112504	EE	Annotated	Bother	
CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1	ZINC000072112507	EE	Annotated	Anodyne	
O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CCl)[C@@H]23	ZINC000072113487	EE	Annotated	Reactive	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1c1ccccc1	ZINC000072113646	EE	Annotated	Anodyne	
CC(C)N1CC(=O)N=C1N/C(N)=N/c1ccc(Cl)c(Cl)c1	ZINC000072114310	EE	Annotated	Mild	
Cc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccc(F)cc1	ZINC000072116591	EE	Annotated	Reactive	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	ZINC000072120338	EE	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O	ZINC000072120339	EE	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	ZINC000072120340	EE	Annotated	Mild	 
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O	ZINC000072120341	EE	Annotated	Mild	 
COc1cc2c(c3c1c(=O)c1cccnc1n3C)C[C@H]([C@]1(C)CO1)O2	ZINC000072122774	EE	Annotated	Bother	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1ccc(C(F)(F)F)cn1)C2	ZINC000072122778	EE	Annotated	Bother	
COc1cc2c(c3c1c(=O)c1cccnc1n3C)C[C@H]([C@@]1(C)CO1)O2	ZINC000072122839	EE	Annotated	Bother	
O=C(NO)c1cnc(Nc2nnc(-c3ccccc3Cl)o2)nc1	ZINC000072122910	EE	Annotated	Anodyne	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1	ZINC000072123109	EE	Annotated	Mild	 
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(C(F)(F)F)nc1)C2	ZINC000072123367	EE	Annotated	Bother	
CCN/C(=N\S(=O)(=O)c1ccc(Cl)s1)N1C[C@@H](CC)C=N1	ZINC000072124407	EE	Annotated	Mild	
CCN/C(=N\S(=O)(=O)c1ccc(Cl)s1)N1C[C@H](CC)C=N1	ZINC000072124408	EE	Annotated	Mild	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(C(F)(F)F)cn1)C2	ZINC000072124409	EE	Annotated	Bother	
[CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1Cc1ccc(OC)cc1	ZINC000072125723	EE	Annotated	Mild	
C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1	ZINC000072125890	EE	Annotated	Anodyne	
C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1	ZINC000072126103	EE	Annotated	Anodyne	
O=C(NO)c1cnc(Nc2nnc(-c3ccc(Cl)cc3)o2)nc1	ZINC000072126270	EE	Annotated	Anodyne	
O=C(NO)c1cnc(Nc2nnc(-c3cccc(Cl)c3)o2)nc1	ZINC000072126865	EE	Annotated	Anodyne	
CCOC(=O)c1ccc(OCC2CN(c3ccc(C)nn3)C2)cc1	ZINC000072127521	EE	Annotated	Anodyne	
CCOC(=O)c1ccc(COC2CN(c3ccc(C)nn3)C2)cc1	ZINC000072127522	EE	Annotated	Anodyne	
O=C(NC[C@@H](O)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1F	ZINC000072134874	EE	Annotated	Bother	 
O=C(NC[C@H](O)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1F	ZINC000072134875	EE	Annotated	Bother	 
N#Cc1cccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c1	ZINC000072136023	EE	Annotated	Mild	
O=S1(=O)CCSCCN1Cc1ccc(Br)cc1	ZINC000072138477	EE	Annotated	Anodyne	
O=c1cc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)[nH]c(=O)[nH]1	ZINC000072140533	EE	Annotated	Anodyne	 
O=c1cc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)[nH]c(=O)[nH]1	ZINC000072140534	EE	Annotated	Anodyne	 
CN(C)CCNC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1	ZINC000072141099	EE	Annotated	Anodyne	 
O=C1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2(O)CC2)C3)C1	ZINC000072170958	EE	Annotated	Anodyne	
COc1ccc(Cn2c(=O)[nH]c3cc([N+](=O)[O-])ccc32)c(OC)c1	ZINC000072172128	EE	Annotated	Bother	
N#CCCCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	ZINC000072173104	EE	Annotated	Mild	
N#CCCCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	ZINC000072173105	EE	Annotated	Mild	
CC1(C)Oc2cc(OC(=O)c3cc(O)cc(O)c3)ccc2C[C@H]1O	ZINC000072175325	EE	Annotated	Anodyne	
CC1(C)Oc2cc(OC(=O)c3cc(O)cc(O)c3)ccc2C[C@@H]1O	ZINC000072175326	EE	Annotated	Anodyne	
Cc1ccc(C2OOC(c3ccc(C(=O)NCCO)cc3)OO2)cc1	ZINC000072175422	EE	Annotated	Reactive	
COc1cccc2[nH]c(/C(C#N)=C/c3ccc(OCC(N)=O)cc3)nc12	ZINC000072175561	EE	Annotated	Reactive	
O=C1c2cc3c(cc2OCN1C1CCCC1)C(=O)N1CCC[C@H]1O3	ZINC000072175575	EE	Annotated	Anodyne	
O=C1c2cc3c(cc2OCN1C1CCCC1)C(=O)N1CCC[C@@H]1O3	ZINC000072175576	EE	Annotated	Anodyne	
CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2C[C@H]1O	ZINC000072176182	EE	Annotated	Clean	
CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2C[C@@H]1O	ZINC000072176183	EE	Annotated	Clean	
CCn1cc(-c2nnc3sc(S)nn23)c(=O)c2ccc(C)nc21	ZINC000072177266	EE	Annotated	Anodyne	
CCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O	ZINC000072178004	EE	Annotated	Mild	
CC(C)OP(=O)(COCCOc1cc(N)nc(N)n1)OC(C)C	ZINC000072178673	EE	Annotated	Anodyne	
COc1ccc([C@@H]2OC(c3ccncc3)=NN2C(C)=O)cc1OC	ZINC000072178861	EE	Annotated	Anodyne	
COc1ccc([C@H]2OC(c3ccncc3)=NN2C(C)=O)cc1OC	ZINC000072178862	EE	Annotated	Anodyne	
O=C(Cc1ccncc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21	ZINC000072179556	EE	Annotated	Reactive	
O/N=C(/c1cccnc1Oc1ccc(-n2cncn2)cc1)N1CC=CC1	ZINC000072180284	EE	Annotated	Mild	
O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Cl)cccc21	ZINC000072180338	EE	Annotated	Reactive	
Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)CCc1ccc(O)cc1	ZINC000072180377	EE	Annotated	Reactive	
O=c1oc2cc(-c3ccccc3)cnc2n1CCCP(=O)(O)O	ZINC000072180839	EE	Annotated	Anodyne	
CNC(=O)CCc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1	ZINC000072181197	EE	Annotated	Anodyne	
O=C(CCc1ccc(O)cc1)N/N=C1\C(=O)Nc2cccc(Cl)c21	ZINC000072181215	EE	Annotated	Reactive	
O=C(N/N=C/c1cn(-c2ccccc2Cl)nn1)c1ccncc1	ZINC000072181228	EE	Annotated	Reactive	
O=C(N/N=C/c1cn(-c2ccc(Cl)cc2)nn1)c1ccncc1	ZINC000072181495	EE	Annotated	Reactive	 
O=C(N/N=C/c1cn(-c2cccc(Cl)c2)nn1)c1ccncc1	ZINC000072181496	EE	Annotated	Reactive	
Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(OCc2ccccn2)n1	ZINC000072181663	EE	Annotated	Mild	
Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(OCc2ccccn2)n1	ZINC000072181664	EE	Annotated	Mild	
COc1cc(-c2nc(CN3CCN(C)CC3)co2)cc(OC)c1OC	ZINC000072182106	EE	Annotated	Anodyne	
Cc1cnc(N2CCC(C(N)=O)CC2)nc1-c1cccc(N(C)C)c1	ZINC000072182596	EE	Annotated	Anodyne	
COc1cc(-c2nc(CN3CCOCC3)co2)cc(OC)c1OC	ZINC000072182928	EE	Annotated	Anodyne	
CC(C)=CC[C@@H](OCCO)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000072183183	EE	Annotated	Mild	
O/N=C(/c1cccnc1OCc1ccccc1F)N1CCOCC1	ZINC000072183396	EE	Annotated	Mild	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCCN(C)C)cc1	ZINC000072183981	EE	Annotated	Mild	
CN1CCN(/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)CC1	ZINC000072184084	EE	Annotated	Mild	
C[C@@H]1O[C@H](SCCC23CC4CC(CC(C4)C2)C3)[C@H](O)[C@H](O)[C@@H]1O	ZINC000072184505	EE	Annotated	Anodyne	 
COc1ccccc1Oc1ncccc1/C(=N/O)N1CCOCC1	ZINC000072185557	EE	Annotated	Mild	
CS(=O)(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccn1	ZINC000072185760	EE	Annotated	Anodyne	
CS(=O)(=O)N[C@H](c1ccc(C(F)(F)F)cc1)c1cnccn1	ZINC000072185761	EE	Annotated	Anodyne	
Cc1c(-c2nc(-c3cccc(CN4CCOCC4)c3)no2)cnn1C	ZINC000072274949	EE	Annotated	Anodyne	 
Cc1nc(C)n([C@@H]2CCCN(C(=O)c3nc(C)n4ccccc34)C2)n1	ZINC000072294756	EE	Annotated	Anodyne	 
Cc1nc(C)n([C@H]2CCCN(C(=O)c3nc(C)n4ccccc34)C2)n1	ZINC000072294757	EE	Annotated	Anodyne	 
C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1	ZINC000072318134	EE	Annotated	Anodyne	
CN(C)CCNC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1	ZINC000072322791	EE	Annotated	Mild	 
CC1CCN(C(=O)c2cnc3cc(C(=O)N(C)C)n(C)c3c2)CC1	ZINC000072322793	EE	Annotated	Anodyne	 
CC(C)(C)n1cc(C(=O)N2CCC(C(N)=O)CC2)c2cccnc21	ZINC000072323226	EE	Annotated	Anodyne	 
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCC(C)C	ZINC000072323512	EE	Annotated	Mild	 
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NC1CCCC1	ZINC000072323518	EE	Annotated	Mild	 
CCCCCNC(=O)Cn1cc(C#N)c2cc(C(=O)OCC)cnc21	ZINC000072323551	EE	Annotated	Mild	 
CC(=O)N1CCN(C(=O)c2cn(C(C)(C)C)c3ncccc23)CC1	ZINC000072323690	EE	Annotated	Anodyne	 
N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)N3CCOCC3)cc12	ZINC000072323718	EE	Annotated	Mild	 
COCCNC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1	ZINC000072323736	EE	Annotated	Mild	 
C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)CCN(Cc1cccnc1)C2	ZINC000072335598	EE	Annotated	Anodyne	 
C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)CCN(Cc1cccnc1)C2	ZINC000072335599	EE	Annotated	Anodyne	 
Cc1n[nH]cc1C(=O)N1CCC[C@H](n2nnc3cc(F)ccc32)C1	ZINC000072347940	EE	Annotated	Anodyne	 
Cc1n[nH]cc1C(=O)N1CCC[C@@H](n2nnc3cc(F)ccc32)C1	ZINC000072347941	EE	Annotated	Anodyne	 
O=C(c1n[nH]cc1Cl)N1CCC[C@@H](n2nnc3cc(F)ccc32)C1	ZINC000072347946	EE	Annotated	Anodyne	 
O=C(c1n[nH]cc1Cl)N1CCC[C@H](n2nnc3cc(F)ccc32)C1	ZINC000072347947	EE	Annotated	Anodyne	 
CC(C)c1ncc(CN2CC[C@H](c3n[nH]cc3C(=O)N(C)C)C2)cn1	ZINC000072370011	EE	Annotated	Anodyne	 
CC(C)c1ncc(CN2CC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)cn1	ZINC000072370012	EE	Annotated	Anodyne	 
FC(F)(F)c1ccc(-n2ccnc2-c2cc3n(n2)CCNC3)cn1	ZINC000072428937	EE	Annotated	Anodyne	 
C/C=C\[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@@H](C)[C@@H](OCOC)[C@@H]12	ZINC000073096332	EE	Annotated	Anodyne	
C/C=C\[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@@H](C)[C@@H](OCOC)[C@@H]12	ZINC000073096335	EE	Annotated	Anodyne	
NC[C@H](CC(=O)O)c1ccc(Cl)c(OCC2CCNCC2)c1	ZINC000073138753	EE	Annotated	Anodyne	
NC(N)=N/N=C\c1c(-c2cc(F)c(F)cc2F)nc2sccn12	ZINC000073139391	EE	Annotated	Mild	
NC(N)=N/N=C/c1c(-c2ccc(F)cc2)nc2sc(Cl)cn12	ZINC000073140737	EE	Annotated	Mild	
N#Cc1ccc(-c2nc3sc(Cl)cn3c2/C=N/N=C(N)N)cc1	ZINC000073140741	EE	Annotated	Mild	
CCS(=O)(=O)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21	ZINC000073141664	EE	Annotated	Bother	
NC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2cc[n+]([O-])cc2)c1	ZINC000073159996	EE	Annotated	Anodyne	
Cc1cn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)[nH]c1=O	ZINC000073160230	EE	Annotated	Bother	
NC(=S)Nc1ccc(-c2nnc(Sc3ncccn3)o2)cc1	ZINC000073160242	EE	Annotated	Anodyne	
CN1CCCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CC1	ZINC000073161363	EE	Annotated	Anodyne	
C=C1[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1/COC[C@@H]1O	ZINC000073162252	EE	Annotated	Mild	
C=C1[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1/COC[C@H]1O	ZINC000073162256	EE	Annotated	Mild	
COc1cc2c(cc1O)C[C@H]1OC=C3[C@H]1[C@@]2(C#N)CCC31OCCO1	ZINC000073165920	EE	Annotated	Mild	
COc1cc2c(cc1O)[C@]1(C#N)CCC3(OCCO3)C3=CO[C@H](C2)[C@@H]31	ZINC000073165922	EE	Annotated	Mild	
Nc1nc(=O)n(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1F	ZINC000073166880	EE	Annotated	Bother	
CNc1ncc(-c2cncc(NS(=O)(=O)c3ccccc3)c2)cn1	ZINC000073168377	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C1=NN(C(N)=O)[C@H](c3ccncc3)[C@@H]1C2	ZINC000073168573	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C1=NN(C(N)=O)[C@@H](c3ccncc3)[C@@H]1C2	ZINC000073168576	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C1=NN(C(N)=O)[C@H](c3ccncc3)[C@H]1C2	ZINC000073168578	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)C1=NN(C(N)=O)[C@@H](c3ccncc3)[C@H]1C2	ZINC000073168580	EE	Annotated	Anodyne	
Cc1ccnc(S(=O)(=O)C(F)(F)c2nc3ccccc3o2)n1	ZINC000073168660	EE	Annotated	Anodyne	
C=CCSc1nnc(-c2ccc(NC(=S)NCCO)cc2)o1	ZINC000073169779	EE	Annotated	Mild	
CN(c1ccccc1)S(=O)(=O)c1ccc2cc(C(=O)O)n(O)c2c1	ZINC000073169903	EE	Annotated	Anodyne	
CCc1cc(=O)oc2nc(OCc3ccccc3OC)[nH]c(=O)c12	ZINC000073170085	EE	Annotated	Anodyne	
O=c1[nH]ccc2c(Cc3nnc4ccc(N5CCCC5)nn34)cccc12	ZINC000073196446	EE	Annotated	Anodyne	
CSc1nnc(-c2cccc(NC(=S)N3CCOCC3)c2)o1	ZINC000073196861	EE	Annotated	Anodyne	
O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)n1	ZINC000073196888	EE	Annotated	Bother	
COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(NC(C)=O)cc2n1	ZINC000073197120	EE	Annotated	Anodyne	
CN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000073198319	EE	Annotated	Reactive	
CC1(C)CN(CCO)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1	ZINC000073199081	EE	Annotated	Mild	
CC1=NN(c2ccccc2)[C@@]2(C1)NC(N)=Nc1nc3ccccc3n12	ZINC000073199547	EE	Annotated	Anodyne	
CC1=NN(c2ccccc2)[C@]2(C1)NC(N)=Nc1nc3ccccc3n12	ZINC000073199549	EE	Annotated	Anodyne	
NC(=O)c1cc([N+](=O)[O-])c(N2CCc3ccccc3C2)c([N+](=O)[O-])c1	ZINC000073200348	EE	Annotated	Bother	
O=C(CC1CCCCC1)N1C[C@@H]2c3ccccc3CCN2C(=O)C1=O	ZINC000073220004	EE	Annotated	Anodyne	
O=C(CC1CCCCC1)N1C[C@H]2c3ccccc3CCN2C(=O)C1=O	ZINC000073220007	EE	Annotated	Anodyne	
CC[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1	ZINC000073220665	EE	Annotated	Mild	
O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)C2CC2)CC1	ZINC000073221546	EE	Annotated	Anodyne	
C=C[C@]1(C)C=C2[C@@H](O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1	ZINC000073224419	EE	Annotated	Mild	 
CCc1noc(CC)c1COc1nc2oc(=O)cc(CC)c2c(=O)[nH]1	ZINC000073224799	EE	Annotated	Anodyne	
COc1cccc(/C=N\Nc2nn3cnnc3c3ccccc23)c1O	ZINC000073241288	EE	Annotated	Mild	 
COc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1	ZINC000073241811	EE	Annotated	Anodyne	
O=[S@@](O)CCCCSSCCCCS(=O)(=O)S	ZINC000073258249	EE	Annotated	Reactive	
O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F	ZINC000073274859	EE	Annotated	Anodyne	
C=C1CC[C@H]2[C@@](C)([C@H](O)CC(=O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	ZINC000073275158	EE	Annotated	Mild	
C=C1CC[C@H]2[C@@](C)(C[C@H](O)C(=O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	ZINC000073275161	EE	Annotated	Mild	
C[C@@]1(CO)C(=O)CC[C@@]2(C)C(CCC3=CCOC3=O)=C(CO)CC[C@H]12	ZINC000073276808	EE	Annotated	Anodyne	
C[C@@]12CCC(=O)[C@@](C)(CO)[C@H]1CC=C(CO)[C@H]2CCC1=CCOC1=O	ZINC000073277313	EE	Annotated	Anodyne	
C[C@@]1(CO)C(=O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)[C@@]3(CC[C@H]12)CO3	ZINC000073277315	EE	Annotated	Anodyne	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC(C=O)=C2CCC1=CCOC1=O	ZINC000073277569	EE	Annotated	Reactive	
C=C1[C@@H](CCC2=CCOC2=O)[C@]2(C)CCC(=O)[C@@](C)(CO)[C@H]2C[C@H]1O	ZINC000073277573	EE	Annotated	Mild	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@]1(O)CCC1=CCOC1=O	ZINC000073292269	EE	Annotated	Mild	
C[C@@](O)(CS(=O)(=O)c1ccccc1)c1nc(-c2ccccc2)no1	ZINC000073295581	EE	Annotated	Anodyne	
C[C@](O)(CS(=O)(=O)c1ccccc1)c1nc(-c2ccccc2)no1	ZINC000073295583	EE	Annotated	Anodyne	
CN1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000073298479	EE	Annotated	Mild	
CN1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000073298484	EE	Annotated	Mild	
Cc1ccc2c(c1)[C@]1(C(=O)N2)C2=C(CN1C)C(=O)c1ccccc1C2=O	ZINC000073298486	EE	Annotated	Mild	
Cc1ccc2c(c1)[C@@]1(C(=O)N2)C2=C(CN1C)C(=O)c1ccccc1C2=O	ZINC000073298489	EE	Annotated	Mild	
CNCCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1	ZINC000073310685	EE	Annotated	Anodyne	
CN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)c1ccccc1C2=O	ZINC000073310820	EE	Annotated	Mild	
CN1C(=O)[C@]2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21	ZINC000073311984	EE	Annotated	Mild	
CN1C(=O)[C@@]2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21	ZINC000073311986	EE	Annotated	Mild	
COC(=O)[C@H](C)N(C)C(=O)[C@H](C)N1[C@@H](c2ccccc2)COC1(C)C	ZINC000073330908	EE	Annotated	Anodyne	
COC1=C(OC)C(=O)C(Cc2c(C)nc3sccn23)=C(C)C1=O	ZINC000073351973	EE	Annotated	Mild	 
COc1cccc2[nH]c(/C(C#N)=C\c3ccc(OCC(N)=O)cc3)nc12	ZINC000073366568	EE	Annotated	Reactive	
CN1O[C@@](C)(CC(=O)NCc2nccs2)N=C1c1ccccc1F	ZINC000074373473	EE	Annotated	Anodyne	 
CN1O[C@](C)(CC(=O)NCc2nccs2)N=C1c1ccccc1F	ZINC000074373475	EE	Annotated	Anodyne	 
COc1ccc(NC(=O)C[C@@]2(C)N=C(c3ccccc3)N(C)O2)cn1	ZINC000074373685	EE	Annotated	Anodyne	 
COc1ccc(NC(=O)C[C@]2(C)N=C(c3ccccc3)N(C)O2)cn1	ZINC000074373687	EE	Annotated	Anodyne	 
CN1O[C@@](C)(CC(=O)NCc2cccc(O)c2)N=C1c1ccccc1	ZINC000074373732	EE	Annotated	Anodyne	 
CN1O[C@](C)(CC(=O)NCc2cccc(O)c2)N=C1c1ccccc1	ZINC000074373736	EE	Annotated	Anodyne	 
COCCN(C)C(=O)C[C@@]1(C)N=C(c2cccc(Cl)c2)N(C)O1	ZINC000074373812	EE	Annotated	Anodyne	 
COCCN(C)C(=O)C[C@]1(C)N=C(c2cccc(Cl)c2)N(C)O1	ZINC000074373815	EE	Annotated	Anodyne	 
COCCNC(=O)C[C@@]1(C)N=C(c2cccc3ccccc23)N(C)O1	ZINC000074374360	EE	Annotated	Anodyne	 
COCCNC(=O)C[C@]1(C)N=C(c2cccc3ccccc23)N(C)O1	ZINC000074374365	EE	Annotated	Anodyne	 
COCCN1C(=O)COCc2cc(-c3cccc(CO)c3)ccc21	ZINC000074375364	EE	Annotated	Anodyne	 
O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2ON=C(c3ccccc3)[C@H]2C1	ZINC000074376995	EE	Annotated	Anodyne	 
O=S(=O)(c1ccc(F)cc1)N1C[C@H]2ON=C(c3ccccc3)[C@H]2C1	ZINC000074377001	EE	Annotated	Anodyne	 
O=S(=O)(c1ccc(F)cc1)N1C[C@H]2C(c3ccccc3)=NO[C@H]2C1	ZINC000074377006	EE	Annotated	Anodyne	 
O=S(=O)(c1ccc(F)cc1)N1C[C@H]2ON=C(c3ccccc3)[C@@H]2C1	ZINC000074377010	EE	Annotated	Anodyne	 
Cc1ccccc1C1=NO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]12	ZINC000074377052	EE	Annotated	Anodyne	 
Cc1ccccc1C1=NO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]12	ZINC000074377057	EE	Annotated	Anodyne	 
Cc1ccccc1C1=NO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]12	ZINC000074377060	EE	Annotated	Anodyne	 
Cc1ccccc1C1=NO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]12	ZINC000074377063	EE	Annotated	Anodyne	 
Cc1cccc(S(=O)(=O)N2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)c1	ZINC000074379001	EE	Annotated	Anodyne	 
Cc1cccc(S(=O)(=O)N2C[C@H]3ON=C(c4ccccc4)[C@H]3C2)c1	ZINC000074379002	EE	Annotated	Anodyne	 
O=S(=O)(c1ccccc1)N1C[C@H]2ON=C(c3ccc(F)cc3)[C@@H]2C1	ZINC000074379310	EE	Annotated	Anodyne	 
O=S(=O)(c1ccccc1)N1C[C@H]2ON=C(c3ccc(F)cc3)[C@H]2C1	ZINC000074379314	EE	Annotated	Anodyne	 
CCN(C)C(=O)c1coc(N2CCN(Cc3cccc(F)c3)C2=O)n1	ZINC000074380014	EE	Annotated	Anodyne	 
CC1C[C@@H]([C@@H](O)c2ccccn2)C(=O)[C@@H]([C@@H](O)c2ccccn2)C1	ZINC000007991249	EE	Annotated	Anodyne	
CC(=O)OC[C@@H]1O[C@@H](C#CCCc2ccccc2)C=C[C@H]1OC(C)=O	ZINC000007991924	EE	Annotated	Mild	 
CC(=O)OC[C@H]1O[C@@H](C#CCCc2ccccc2)C=C[C@@H]1OC(C)=O	ZINC000007991925	EE	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@@H](C#CCCc2ccccc2)C=C[C@@H]1OC(C)=O	ZINC000007991926	EE	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@H](c2ccc(C(C)=O)cc2)C=C[C@@H]1OC(C)=O	ZINC000007992090	EE	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@@H](c2ccc(C(C)=O)cc2)C=C[C@@H]1OC(C)=O	ZINC000007992091	EE	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@H](c2ccc(C(C)=O)cc2)C=C[C@H]1OC(C)=O	ZINC000007992092	EE	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@@H](c2ccc(C(C)=O)cc2)C=C[C@H]1OC(C)=O	ZINC000007992093	EE	Annotated	Anodyne	 
CCOC(=O)[C@]1([C@@H](/C=C/c2ccco2)NC(=O)OC)CCCC1=O	ZINC000007992267	EE	Annotated	Anodyne	 
CCOC(=O)[C@]1([C@H](/C=C/c2ccco2)NC(=O)OC)CCCC1=O	ZINC000007992268	EE	Annotated	Anodyne	 
C/C=C/[C@H]1Oc2ccc(OC)cc2N2C(=O)[C@@H](C)[C@@H](OCOC)[C@@H]12	ZINC000007992275	EE	Annotated	Anodyne	 
C/C=C/[C@@H]1Oc2ccc(OC)cc2N2C(=O)[C@@H](C)[C@@H](OCOC)[C@@H]12	ZINC000007992276	EE	Annotated	Anodyne	 
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(C)=O	ZINC000007992536	EE	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(C)=O	ZINC000007992537	EE	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C)cc2C)C=C[C@H]1OC(C)=O	ZINC000007992538	EE	Annotated	Mild	 
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C)cc2C)C=C[C@H]1OC(C)=O	ZINC000007992539	EE	Annotated	Mild	 
COCCNC(=O)[C@@]1(CC(C)C)C=CCN1C(=O)c1ccccc1	ZINC000007992716	EE	Annotated	Anodyne	 
COCCNC(=O)[C@]1(CC(C)C)C=CCN1C(=O)c1ccccc1	ZINC000007992717	EE	Annotated	Anodyne	 
CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1ccccn1	ZINC000007992793	EE	Annotated	Anodyne	
CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccccn1	ZINC000007992813	EE	Annotated	Anodyne	 
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c([S@@](N)=O)c1	ZINC000007997975	EE	Annotated	Anodyne	
CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@H]1C	ZINC000007998205	EE	Annotated	Anodyne	 
CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C	ZINC000007998207	EE	Annotated	Anodyne	
C[C@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)NCc1ccccc1)C(=O)N2	ZINC000007999202	EE	Annotated	Anodyne	 
COc1cc(/C=N/N=c2\[nH]ccs2)cc(Br)c1O	ZINC000075264889	EE	Annotated	Mild	 
O=C(N/N=C/c1ccc(Br)cc1O)c1n[nH]c2c1CCC2	ZINC000075270944	EE	Annotated	Reactive	 
O=S(=O)(Nc1ccccc1Br)[C@@H]1CCCC[C@@H]1O	ZINC000075603486	EE	Annotated	Anodyne	
O=S(=O)(Nc1ccccc1Br)[C@H]1CCCC[C@@H]1O	ZINC000075603489	EE	Annotated	Anodyne	
O=S(=O)(Nc1ccccc1Br)[C@@H]1CCCC[C@H]1O	ZINC000075603490	EE	Annotated	Anodyne	
O=S(=O)(Nc1ccccc1Br)[C@H]1CCCC[C@H]1O	ZINC000075603492	EE	Annotated	Anodyne	
Cc1cc(C)n(C2CN(CCC(=O)NCCc3ccccc3)C2)n1	ZINC000075606083	EE	Annotated	Anodyne	 
CCCn1nc(-c2nc(Cc3ccc(OC)cc3)no2)ccc1=O	ZINC000075609966	EE	Annotated	Anodyne	 
Cc1noc(C)c1COc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1	ZINC000076042349	EE	Annotated	Mild	 
Cc1noc(C)c1COc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1	ZINC000076042350	EE	Annotated	Mild	 
O=C(c1ccsc1)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1	ZINC000077503616	EE	Annotated	Anodyne	 
COc1cc(/C=N/NC2=NCCc3ccccc32)cc(OC)c1O	ZINC000078506148	EE	Annotated	Mild	
Cc1nc2ccccc2n1CC(=O)NNC(=O)c1c[nH]c2ccccc12	ZINC000078579178	EE	Annotated	Reactive	 
CCCn1nc(C(=O)Nc2nonc2-c2ccc(C)cc2)ccc1=O	ZINC000078875596	EE	Annotated	Anodyne	 
C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1	ZINC000079277738	EE	Annotated	Reactive	
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1cccs1	ZINC000008273612	EE	Annotated	Anodyne	 
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1cccs1	ZINC000008273624	EE	Annotated	Anodyne	 
COc1c(O)c(I)c(C)c(C(=O)O)c1OC	ZINC000008299656	EE	Annotated	Anodyne	
Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)C(=O)C(=O)N2c2ccccc2)cc1	ZINC000008318667	EE	Annotated	Anodyne	
Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C(=O)C(=O)N2c2ccccc2)cc1	ZINC000008318802	EE	Annotated	Anodyne	
O=C1CCC/C(=N/NS(=O)(=O)c2ccc(Br)cc2)C1	ZINC000008379116	EE	Annotated	Anodyne	 
O=C(Nc1nnc(C(F)(F)F)s1)N1CCC[C@H]1Cn1ccnc1	ZINC000082039414	EE	Annotated	Anodyne	 
COc1ccc(OCc2nc([C@H]3CCCN(C)C3)cc(=O)[nH]2)cc1	ZINC000082039449	EE	Annotated	Anodyne	 
COc1ccc(OCc2nc([C@@H]3CCCN(C)C3)cc(=O)[nH]2)cc1	ZINC000082039450	EE	Annotated	Anodyne	 
COc1cnc(NCc2cn3cccc(C)c3n2)nc1-c1ccnn1C	ZINC000082039642	EE	Annotated	Anodyne	 
CC(=O)Cc1nsc(N2CCN(c3ccc(C(C)=O)cc3)CC2)n1	ZINC000082052514	EE	Annotated	Anodyne	 
CC[C@@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)CCO)n1	ZINC000082066592	EE	Annotated	Anodyne	
CC[C@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)CCO)n1	ZINC000082066593	EE	Annotated	Anodyne	
OCCOCCNc1cncc(Oc2cccc3cccnc23)n1	ZINC000082068544	EE	Annotated	Anodyne	
OCCCCNc1cncc(Oc2ccc(-n3cncn3)cc2)n1	ZINC000082068619	EE	Annotated	Anodyne	
CCc1nc(C(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)cs1	ZINC000082070026	EE	Annotated	Anodyne	
CCc1nc(C(=O)N[C@@H](C(=O)NCc2ccco2)C(C)C)cs1	ZINC000082070027	EE	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@@H](C)NC(=O)c1csc(CC)n1	ZINC000082070527	EE	Annotated	Anodyne	
CCCCOCCCNC(=O)[C@H](C)NC(=O)c1csc(CC)n1	ZINC000082070528	EE	Annotated	Anodyne	
CCCCOCCOC(=O)[C@@H](C)NC(=O)c1csc(CC)n1	ZINC000082070870	EE	Annotated	Anodyne	
CCCCOCCOC(=O)[C@H](C)NC(=O)c1csc(CC)n1	ZINC000082070871	EE	Annotated	Anodyne	
CCc1nc(C(=O)N[C@@H](C)C(=O)OCCc2ccccn2)cs1	ZINC000082070872	EE	Annotated	Anodyne	
CCc1nc(C(=O)N[C@H](C)C(=O)OCCc2ccccn2)cs1	ZINC000082070873	EE	Annotated	Anodyne	
Cc1ccc(-c2nc(C(=O)NCC(=O)NCc3ccco3)co2)cc1	ZINC000082071940	EE	Annotated	Anodyne	
Cc1ccccc1-c1nc(C(=O)NCC(=O)NCc2ccco2)co1	ZINC000082071962	EE	Annotated	Anodyne	
CCC#CCOC(=O)CNC(=O)c1csc(-c2ccccc2)n1	ZINC000082072224	EE	Annotated	Mild	
CCC#CCOC(=O)CNC(=O)c1coc(-c2ccc(C)cc2)n1	ZINC000082072262	EE	Annotated	Mild	
CCCCOCCCNC(=O)CN(C)C(=O)c1csc(CC)n1	ZINC000082073765	EE	Annotated	Anodyne	
CCCCOCCOC(=O)CN(C)C(=O)c1csc(CC)n1	ZINC000082074061	EE	Annotated	Anodyne	
O=S(=O)(Nc1ccc2nc(-c3cccc(F)c3)nn2c1)C1CC1	ZINC000082081793	EE	Annotated	Anodyne	 
NC(=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1	ZINC000082081832	EE	Annotated	Anodyne	
CC(C)[C@H](CO)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	ZINC000082081953	EE	Annotated	Bother	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)O)cs2)c1	ZINC000082082976	EE	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)O)cs2)c1	ZINC000082082977	EE	Annotated	Anodyne	
C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1ccco1	ZINC000082082996	EE	Annotated	Anodyne	
C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1ccco1	ZINC000082082998	EE	Annotated	Anodyne	
CCC#CCOC(=O)[C@@H](C)NC(=O)c1coc(-c2cccs2)n1	ZINC000082083889	EE	Annotated	Mild	
CCC#CCOC(=O)[C@H](C)NC(=O)c1coc(-c2cccs2)n1	ZINC000082083891	EE	Annotated	Mild	
O=C(CNC(=O)c1coc(-c2cccs2)n1)NCc1ccco1	ZINC000082084797	EE	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3CO)cs2)c1	ZINC000082085168	EE	Annotated	Anodyne	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3CO)cs2)c1	ZINC000082085169	EE	Annotated	Anodyne	
O=C(c1csc(-c2ccccc2[N+](=O)[O-])n1)N1CCC[C@@H]1CO	ZINC000082085214	EE	Annotated	Bother	
O=C(c1csc(-c2ccccc2[N+](=O)[O-])n1)N1CCC[C@H]1CO	ZINC000082085215	EE	Annotated	Bother	
CN(CC(=O)NCc1ccco1)C(=O)c1coc(-c2cccs2)n1	ZINC000082085660	EE	Annotated	Anodyne	
CN(CC(=O)N1CCCCC1)C(=O)c1coc(-c2cccs2)n1	ZINC000082085731	EE	Annotated	Anodyne	
CCC#CCOC(=O)CN(C)C(=O)c1coc(-c2cccs2)n1	ZINC000082085815	EE	Annotated	Mild	
O=C(c1csc(-c2ccccc2[N+](=O)[O-])n1)N1CCCNCC1	ZINC000082086344	EE	Annotated	Bother	
CCN(C)c1ncc(C(=O)N2CCOCC2)c(-c2ccccc2)n1	ZINC000082132867	EE	Annotated	Anodyne	
CC(C)CN(C)C(=O)c1cnc(N2CCOCC2)nc1-c1ccco1	ZINC000082141926	EE	Annotated	Anodyne	
O=C(c1cnc(N2CCCCC2)nc1-c1ccco1)N1CCOCC1	ZINC000082141984	EE	Annotated	Anodyne	
O=C1C[C@H]2C(=C3c4c2ccc(O)c4[C@@H](O)C[C@@H]3O)c2cccc(O)c21	ZINC000082150362	EE	Annotated	Anodyne	 
O=C1C[C@H]2C(=C3c4c2ccc(O)c4[C@H](O)C[C@@H]3O)c2cccc(O)c21	ZINC000082150366	EE	Annotated	Anodyne	 
O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1n2CCc2c-1cccc2[N+](=O)[O-]	ZINC000082153062	EE	Annotated	Bother	
COCCNC(=O)c1cnc(N2CCCC2)nc1-c1ccccc1F	ZINC000082153170	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc2c(c1)-c1n(c3ccc([N+](=O)[O-])cc3[n+]1[O-])CC2	ZINC000082154094	EE	Annotated	Bother	
Cc1ncc(Cn2cc(COc3ccc(F)cc3Cl)nn2)c(N)n1	ZINC000082156816	EE	Annotated	Anodyne	
O=C(O)/C=C1\CN(Cc2ccccc2F)S(=O)(=O)c2ccccc21	ZINC000082157044	EE	Annotated	Anodyne	
Cc1nc(Cl)c2[nH]c(=O)n(-c3cccc(N4CCOC4=O)c3)c2n1	ZINC000082157446	EE	Annotated	Anodyne	
O=C(OCCOCCOCCOCCS)c1ccc(S)cc1	ZINC000082158215	EE	Annotated	Mild	
O=C(OCCOCCOCCOCCS)c1ccccc1S	ZINC000082158217	EE	Annotated	Mild	
CC(=O)NCCNc1ncc(-c2ncc(C)o2)c(-c2ccco2)n1	ZINC000082166256	EE	Annotated	Anodyne	
CC(=O)NCCn1c(-c2ccoc2)nc2c(NCC(C)C)ncnc21	ZINC000082177946	EE	Annotated	Anodyne	
CC(=O)NCCn1c(CC(C)C)nc2c(NCC(C)C)ncnc21	ZINC000082178059	EE	Annotated	Anodyne	
CC(=O)NCCn1c(-c2ccoc2)nc2c(NCC3CC3)ncnc21	ZINC000082181224	EE	Annotated	Anodyne	
CC(=O)NCCn1c(CC(C)(C)C)nc2c(NCC3CC3)ncnc21	ZINC000082186069	EE	Annotated	Anodyne	
CCCCCNc1ncnc2c1nc(C1CC1)n2CCNC(C)=O	ZINC000082186911	EE	Annotated	Anodyne	
CC(C)Cn1c(NC(=O)c2ccccc2)nc2cc(C(N)=O)ccc21	ZINC000082191629	EE	Annotated	Anodyne	
O=C(CNc1nc(-c2ccc(O)cc2)cs1)NC[C@@H]1CCCO1	ZINC000082193686	EE	Annotated	Anodyne	
O=C(CNc1nc(-c2ccc(O)cc2)cs1)NC[C@H]1CCCO1	ZINC000082193689	EE	Annotated	Anodyne	
CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1	ZINC000082195980	EE	Annotated	Anodyne	
CC(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1	ZINC000082196239	EE	Annotated	Anodyne	
CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1	ZINC000082196312	EE	Annotated	Anodyne	
Cc1cnc(N(C)CCN(C)C)nc1NCCNc1ccccc1	ZINC000082202320	EE	Annotated	Anodyne	
COc1ccccc1CNc1nc(N(C)CCN(C)C)ncc1C	ZINC000082202322	EE	Annotated	Anodyne	
Cc1cnc(N(C)CCN(C)C)nc1NCCOc1ccccc1	ZINC000082202329	EE	Annotated	Anodyne	
CCN1CCN(c2ncc(C)c(NCCNc3ccccc3)n2)CC1	ZINC000082202392	EE	Annotated	Anodyne	
CCN1CCN(c2ncc(C)c(NCCOc3ccccc3)n2)CC1	ZINC000082202401	EE	Annotated	Anodyne	
COc1ccc(CCNc2nc(N(C)CCN(C)C)ncc2C)cc1	ZINC000082202573	EE	Annotated	Anodyne	
COC[C@H](Cc1ccccc1)Nc1nc(N2CCOCC2)ncc1C	ZINC000082202769	EE	Annotated	Anodyne	
Cc1cnc(N(C)CCN(C)C)nc1NCc1ccc(N(C)C)cc1	ZINC000082202815	EE	Annotated	Clean	
CC[C@@H](C)Nc1nc(N2CCN(c3ncccn3)CC2)ncc1C	ZINC000082203085	EE	Annotated	Anodyne	
CC[C@H](C)Nc1nc(N2CCN(c3ncccn3)CC2)ncc1C	ZINC000082203088	EE	Annotated	Anodyne	
CCOC(=O)CN1CCN(c2ncc(C)c(NC(CC)CC)n2)CC1	ZINC000082203116	EE	Annotated	Anodyne	
CC[C@@H](C)CNc1nc(N2CCN(c3ncccn3)CC2)ncc1C	ZINC000082203343	EE	Annotated	Anodyne	
CC[C@H](C)CNc1nc(N2CCN(c3ncccn3)CC2)ncc1C	ZINC000082203344	EE	Annotated	Anodyne	
Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCCC(C)C	ZINC000082203346	EE	Annotated	Anodyne	
Cc1cnc(N2CCN(c3ncccn3)CC2)nc1N[C@H](C)C(C)C	ZINC000082203353	EE	Annotated	Anodyne	
CCC[C@@H](C)Nc1nc(N2CCN(CC(=O)OCC)CC2)ncc1C	ZINC000082203379	EE	Annotated	Anodyne	
CCC[C@H](C)Nc1nc(N2CCN(CC(=O)OCC)CC2)ncc1C	ZINC000082203381	EE	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(c2ncc(C)c(NC3CCC(C)CC3)n2)C1	ZINC000082203484	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(c2ncc(C)c(NC3CCC(C)CC3)n2)C1	ZINC000082203485	EE	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(c2ncc(C)c(NCc3ccc(C)cc3)n2)C1	ZINC000082203492	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCc3ccc(C)cc3)n2)C1	ZINC000082203494	EE	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(c2ncc(C)c(NCc3cccc(C)c3)n2)C1	ZINC000082203496	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCc3cccc(C)c3)n2)C1	ZINC000082203497	EE	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(c2ncc(C)c(NCc3ccccc3F)n2)C1	ZINC000082203506	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCc3ccccc3F)n2)C1	ZINC000082203508	EE	Annotated	Anodyne	
CC(=O)N[C@H]1CCN(c2ncc(C)c(NCc3cccc(F)c3)n2)C1	ZINC000082203509	EE	Annotated	Anodyne	
CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCc3cccc(F)c3)n2)C1	ZINC000082203511	EE	Annotated	Anodyne	
Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NC1CCC(C)CC1	ZINC000082203523	EE	Annotated	Anodyne	
Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NC1CCC(C)CC1	ZINC000082203525	EE	Annotated	Anodyne	
CCOC(=O)C[C@@H](C)Nc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C	ZINC000082203617	EE	Annotated	Anodyne	
CCOC(=O)C[C@H](C)Nc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C	ZINC000082203619	EE	Annotated	Anodyne	
CCOC(=O)C[C@@H](C)Nc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C	ZINC000082203621	EE	Annotated	Anodyne	
CCOC(=O)C[C@H](C)Nc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C	ZINC000082203623	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)CCN2	ZINC000082204460	EE	Annotated	Anodyne	
CC(C)n1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)CCN2	ZINC000082204523	EE	Annotated	Anodyne	
CCOc1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)CCN3)cc1	ZINC000082204688	EE	Annotated	Anodyne	
CC(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2	ZINC000082204738	EE	Annotated	Anodyne	
C=CCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)[C@@H]1CCCC[C@H]1N2	ZINC000082206027	EE	Annotated	Mild	
CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206163	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206165	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](C(C)C)N2	ZINC000082206183	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@@H](C(C)C)N2	ZINC000082206185	EE	Annotated	Anodyne	
CC(C)[C@@H]1Cn2c(c(NCc3ccoc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082206270	EE	Annotated	Anodyne	
CC(C)[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082206272	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@@H](C)N2	ZINC000082207259	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](C)N2	ZINC000082207261	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](CC)N2	ZINC000082207385	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@@H](CC)N2	ZINC000082207387	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@@H](CC)N2	ZINC000082207392	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](CC)N2	ZINC000082207400	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@@H](CC)N2	ZINC000082207402	EE	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3ccsc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082207526	EE	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3ccsc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082207530	EE	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082208332	EE	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082208335	EE	Annotated	Anodyne	
C=CCn1c(=O)c(NCC(C)C)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209180	EE	Annotated	Mild	
C=CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209185	EE	Annotated	Mild	
C=CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209188	EE	Annotated	Mild	
CCCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082209706	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	ZINC000082209709	EE	Annotated	Anodyne	
CCCn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082210430	EE	Annotated	Anodyne	
CC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](CC1CCCCC1)N2	ZINC000082210615	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](C)CN2	ZINC000082211230	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](C)CN2	ZINC000082211231	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@H](C)CN2	ZINC000082211232	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@@H](C)CN2	ZINC000082211233	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](C)CN2	ZINC000082211555	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](C)CN2	ZINC000082211557	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](C)CN2	ZINC000082211775	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](C)CN2	ZINC000082211777	EE	Annotated	Anodyne	
C[C@@H]1CNc2c(NCC3CC3)c(=O)n(CC3CCCCC3)c(=O)n21	ZINC000082211844	EE	Annotated	Anodyne	
C[C@H]1CNc2c(NCC3CC3)c(=O)n(CC3CCCCC3)c(=O)n21	ZINC000082211847	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](C)CN2	ZINC000082212274	EE	Annotated	Anodyne	
CC(C)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](C)CN2	ZINC000082212275	EE	Annotated	Anodyne	
C[C@@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21	ZINC000082212279	EE	Annotated	Anodyne	
C[C@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21	ZINC000082212281	EE	Annotated	Anodyne	
CCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@H](C)CN2	ZINC000082212400	EE	Annotated	Anodyne	
CCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H](C)CN2	ZINC000082212402	EE	Annotated	Anodyne	
Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NCCc1ccccn1	ZINC000082213022	EE	Annotated	Anodyne	
Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NCCc1ccccn1	ZINC000082213023	EE	Annotated	Anodyne	
Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1NCCc1ccccn1	ZINC000082223991	EE	Annotated	Anodyne	
CCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](CC)N2	ZINC000082224308	EE	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3ccccc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082224315	EE	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3ccccc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082224317	EE	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082224322	EE	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(C(C)C)c2=O)N1	ZINC000082224324	EE	Annotated	Anodyne	
CC[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(C(C)C)c2=O)N1	ZINC000082224328	EE	Annotated	Anodyne	
CC[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(C(C)C)c2=O)N1	ZINC000082224329	EE	Annotated	Anodyne	
C=CCn1c(=O)c(NCC(C)C)c2n(c1=O)[C@H](c1ccccc1)CN2	ZINC000082224353	EE	Annotated	Mild	
CC(C)n1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](C)CN2	ZINC000082224515	EE	Annotated	Anodyne	
CC(C)n1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](C)CN2	ZINC000082224516	EE	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(C(C)C)c2=O)[C@H](C)CN3)c1	ZINC000082224518	EE	Annotated	Anodyne	
COc1cccc(CNc2c3n(c(=O)n(C(C)C)c2=O)[C@@H](C)CN3)c1	ZINC000082224519	EE	Annotated	Anodyne	
CC(C)n1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@H](C)CN2	ZINC000082224524	EE	Annotated	Anodyne	
CC(C)n1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H](C)CN2	ZINC000082224527	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(N(C)C3CCCCC3)ccc2[nH]c1=O	ZINC000082231296	EE	Annotated	Anodyne	
CC(C)c1nc2nc(N(CCO)Cc3ccccc3)ccc2[nH]c1=O	ZINC000082231397	EE	Annotated	Anodyne	
Cc1nc2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2[nH]c1=O	ZINC000082231496	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(N3CCCC[C@H]3CC)ccc2[nH]c1=O	ZINC000082231517	EE	Annotated	Anodyne	
CCOC(=O)Cc1nc2nc(N3CCCC[C@@H]3CC)ccc2[nH]c1=O	ZINC000082231518	EE	Annotated	Anodyne	
CC(C)Cc1nc2nc(N3CCCC[C@@H]3CCO)ccc2[nH]c1=O	ZINC000082231567	EE	Annotated	Anodyne	
CC(C)Cc1nc2nc(N3CCCC[C@H]3CCO)ccc2[nH]c1=O	ZINC000082231568	EE	Annotated	Anodyne	
CCCCc1nc2nc(N3CCCC[C@@H]3CCO)ccc2[nH]c1=O	ZINC000082231601	EE	Annotated	Anodyne	
CCCCc1nc2nc(N3CCCC[C@H]3CCO)ccc2[nH]c1=O	ZINC000082231602	EE	Annotated	Anodyne	
O=c1[nH]c2ccc(N3CCC[C@H](CO)C3)nc2nc1-c1ccccc1	ZINC000082231649	EE	Annotated	Anodyne	
O=c1[nH]c2ccc(N3CCC[C@@H](CO)C3)nc2nc1-c1ccccc1	ZINC000082231650	EE	Annotated	Anodyne	
CCOC(=O)CCc1nc2nc(N3CCC(C)CC3)ccc2[nH]c1=O	ZINC000082231675	EE	Annotated	Anodyne	
CCCN(CC1CC1)c1ccc2[nH]c(=O)c(CC(=O)OCC)nc2n1	ZINC000082231764	EE	Annotated	Anodyne	
C=c1c(C(=O)OC)c(O)/c(=C\c2cccs2)n1-c1ccccc1	ZINC000083318692	EE	Annotated	Anodyne	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)CCC1=CCN3C[C@H]2O	ZINC000084153817	EE	Annotated	Anodyne	in-vitro biogenic
CO[C@@H]1O[C@@H](O)[C@H]2[C@@H]3Cc4c([nH]c5ccccc45)[C@@H]4C[C@H]2[C@H]1[C@H](C)N43	ZINC000084466449	EE	Annotated	Anodyne	
O=c1[nH]c2ccccc2cc1-c1nc2c([nH]1)CCN(C1CCNCC1)C2	ZINC000084587839	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O	ZINC000084588783	EE	Annotated	Mild	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O	ZINC000084588785	EE	Annotated	Mild	in-vitro biogenic
O=C(NN1C(=O)CCS[C@@H]1c1ccc(O)cc1)c1ccncc1	ZINC000084602731	EE	Annotated	Anodyne	
O=C(NN1C(=O)CCS[C@H]1c1ccc(O)cc1)c1ccncc1	ZINC000084602734	EE	Annotated	Anodyne	
CNCc1cc(-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)cs1	ZINC000084603666	EE	Annotated	Anodyne	
C[C@H](CO)C1=C2C3=CC=C(C=O)C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1	ZINC000084603995	EE	Annotated	Reactive	
C#CCN1CCc2nc3nc(N4CCCCC4)c(C#N)cc3c(N)c2C1	ZINC000084604056	EE	Annotated	Mild	
Cc1ccc(Cl)cc1N1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1	ZINC000084605036	EE	Annotated	Bother	
CC1(C)C[C@H](O)C[C@](C)(CNc2cc(F)cc(S(N)(=O)=O)c2)C1	ZINC000084605187	EE	Annotated	Anodyne	
O=C(N/N=C\c1ccc(O)cc1O)Nc1cccc2nsnc12	ZINC000084615341	EE	Annotated	Reactive	 
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	ZINC000084618233	EE	Annotated	Mild	
COc1ccc([C@H]2SCCC(=O)N2NC(=O)c2ccncc2)cc1	ZINC000084632049	EE	Annotated	Anodyne	
COc1ccc([C@@H]2SCCC(=O)N2NC(=O)c2ccncc2)cc1	ZINC000084632051	EE	Annotated	Anodyne	
O=C(NN1C(=O)CCS[C@@H]1c1ccccc1O)c1ccncc1	ZINC000084632057	EE	Annotated	Clean	
O=C(NN1C(=O)CCS[C@H]1c1ccccc1O)c1ccncc1	ZINC000084632059	EE	Annotated	Clean	
O=C(NN1C(=O)CCS[C@@H]1c1cccc(O)c1)c1ccncc1	ZINC000084632060	EE	Annotated	Anodyne	
O=C(NN1C(=O)CCS[C@H]1c1cccc(O)c1)c1ccncc1	ZINC000084632061	EE	Annotated	Anodyne	
O=C(Nc1ccc2c(c1)S(=O)(=O)N=C2O)Nc1ccccc1F	ZINC000084632469	EE	Annotated	Anodyne	
COc1ccccc1[C@H]1SCCC(=O)N1NC(=O)c1ccncc1	ZINC000084632821	EE	Annotated	Anodyne	
COc1ccccc1[C@@H]1SCCC(=O)N1NC(=O)c1ccncc1	ZINC000084632823	EE	Annotated	Anodyne	
COc1ccc(N/C(=N\C(=S)NCCO)c2ccccc2)cc1	ZINC000084634704	EE	Annotated	Mild	
COc1ccc(/C(=N/C(=S)NCCO)Nc2ccccc2)cc1	ZINC000084635528	EE	Annotated	Mild	
O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)S(=O)(=O)N=C2O	ZINC000084635782	EE	Annotated	Anodyne	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O	ZINC000084641195	EE	Annotated	Mild	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	ZINC000084641199	EE	Annotated	Mild	in-vitro biogenic
CC(=O)N1c2c(O)cccc2[C@]23CCN4CC[C@H](C[C@H]12)C1=CCO[C@]143	ZINC000084651878	EE	Annotated	Anodyne	
CC(C)C[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1	ZINC000084651882	EE	Annotated	Anodyne	
COC(=O)c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c(=O)c1OC	ZINC000084652067	EE	Annotated	Anodyne	
COc1cc(NC(C)=O)c(N2CCC(=O)NC2=O)cc1C(C)(C)C	ZINC000084652608	EE	Annotated	Anodyne	
O=C(NC(=S)NNc1ncnc2ccccc12)c1ccccc1F	ZINC000084653481	EE	Annotated	Anodyne	
O=C(NC(=S)NNc1ncnc2ccccc12)c1ccc(F)cc1	ZINC000084653482	EE	Annotated	Anodyne	
C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(=O)ccn(CCC#N)c2n1	ZINC000084653769	EE	Annotated	Mild	
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]1CCCC[C@@H]1F	ZINC000084654669	EE	Annotated	Anodyne	
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCCC[C@@H]1F	ZINC000084654672	EE	Annotated	Anodyne	
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]1CCCC[C@H]1F	ZINC000084654674	EE	Annotated	Anodyne	
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCCC[C@H]1F	ZINC000084654676	EE	Annotated	Anodyne	
COc1ccc([C@@H]2[C@H](O)C(=O)N2c2cc(OC)cc(OC)c2)cc1	ZINC000084654917	EE	Annotated	Anodyne	
O=C(CCC1=CCN(Cc2cccc(C(F)(F)F)c2)C1=O)NO	ZINC000084654924	EE	Annotated	Bother	
O=C(NN1Cc2ccccc2CN1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000084668706	EE	Annotated	Bother	
COc1cc(O)c2c(c1OC(C)=O)C(=O)c1cc(C)ccc1C2=O	ZINC000084669120	EE	Annotated	Clean	
N#Cc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1	ZINC000084669163	EE	Annotated	Mild	
COc1cc(O)c2c(c1O)C(=O)c1cc(C)c(OC(C)=O)cc1C2=O	ZINC000084670322	EE	Annotated	Clean	
CCOC(CNC(=O)c1cc2cccc(OC)c2oc1=N)OCC	ZINC000084670485	EE	Annotated	Anodyne	
Nc1nc(SC2CCCC2)nc2c1c(=O)ccn2[C@H]1CCC[C@@H]1O	ZINC000084671087	EE	Annotated	Anodyne	
O=C(CCC1=CCN(Cc2ccc(C(F)(F)F)cc2)C1=O)NO	ZINC000084671142	EE	Annotated	Bother	
CCc1cc(NC[C@@H](O)CO)nc(-c2ccc(Cl)c(F)c2)n1	ZINC000084672450	EE	Annotated	Anodyne	
CCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Cl)cc2F)n1	ZINC000084687218	EE	Annotated	Anodyne	
C=CCSc1nnc(CCC)n1N1C(=O)c2ccccc2C1=O	ZINC000084704306	EE	Annotated	Mild	
CC[C@@H](CO)NC(=O)c1cc2cc(Br)ccc2oc1=N	ZINC000084705613	EE	Annotated	Anodyne	
CC[C@H](CO)NC(=O)c1cc2cc(Br)ccc2oc1=N	ZINC000084705618	EE	Annotated	Anodyne	
CC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(N)scc12	ZINC000084706210	EE	Annotated	Anodyne	
COc1cc([C@@H]2NNCc3nc4ccccc4n32)cc(OC)c1OC	ZINC000084709446	EE	Annotated	Anodyne	
COc1cc([C@H]2NNCc3nc4ccccc4n32)cc(OC)c1OC	ZINC000084709448	EE	Annotated	Anodyne	
Cc1ccc2c(n1)C(=O)C=C(N1CCN(c3ccccc3)CC1)C2=O	ZINC000084710992	EE	Annotated	Mild	
Nc1scc2c(C(=O)NC3CC3)nn(-c3ccc(F)cc3)c(=O)c12	ZINC000084711413	EE	Annotated	Anodyne	
CC(C)[C@H]1O[S@](=O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1	ZINC000084711453	EE	Annotated	Mild	
CC(C)[C@H]1O[S@@](=O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1	ZINC000084711454	EE	Annotated	Mild	
CC(=O)Oc1cccc2c1C(=O)c1c(-c3ccncc3)noc1C2=O	ZINC000084711674	EE	Annotated	Clean	
O=C(O)c1ccc(-c2cc(Cl)cc3c2NCNS3(=O)=O)cc1	ZINC000084712076	EE	Annotated	Anodyne	
[O-][n+]1nn(Cc2ccccc2)c(Br)c1Br	ZINC000084712220	EE	Annotated	Anodyne	
CC(C)[C@H]1[C@@H](O)[C@@H](O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@@H]4O)CC[C@@]21C	ZINC000084713783	EE	Annotated	Anodyne	
COc1cc(O)cc(C(=O)c2cc(C)cc(OC)c2OC)c1CO	ZINC000084723725	EE	Annotated	Anodyne	
CCOCn1c(Cc2ccccc2)c(Br)c(N)nc1=O	ZINC000084727942	EE	Annotated	Anodyne	
CCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)/C=C/[C@H](O)CC(=O)O1	ZINC000084728682	EE	Annotated	Mild	
COC(=O)c1c(C(F)(F)F)nn(Cc2cccs2)c(=O)c1OC	ZINC000084729492	EE	Annotated	Anodyne	
C=C1[C@@H]2CC[C@H]3[C@]45CO[C@H](CC4=O)C(C)(C)C5=C(O)C(=O)[C@]3(C2)[C@@H]1O	ZINC000084733750	EE	Annotated	Mild	
COC(=O)[C@@H](NC(=O)c1c(Cl)sc2nnsc12)C(C)C	ZINC000084740488	EE	Annotated	Anodyne	
COC(=O)[C@H](NC(=O)c1c(Cl)sc2nnsc12)C(C)C	ZINC000084740490	EE	Annotated	Anodyne	
Cc1c(/N=C/c2c(O)cc(O)cc2O)c(=O)n(-c2ccccc2)n1C	ZINC000084741560	EE	Annotated	Mild	
O=C(C[S@](=O)C1c2ccccc2-c2ccccc21)N1CCOCC1	ZINC000084757952	EE	Annotated	Anodyne	
O=C(C[S@@](=O)C1c2ccccc2-c2ccccc21)N1CCOCC1	ZINC000084757953	EE	Annotated	Anodyne	
COc1ccc([C@H]2[C@H](O)C(=O)N2c2cc(OC)cc(OC)c2)cc1	ZINC000084758432	EE	Annotated	Anodyne	
O=C(CCC1=CCN(CCc2cccc(C(F)(F)F)c2)C1=O)NO	ZINC000084759346	EE	Annotated	Bother	
COc1cc(O)c2c(c1OC(C)=O)C(=O)c1cc(C)c(O)cc1C2=O	ZINC000084759437	EE	Annotated	Clean	
COc1cc(OC(C)=O)c2c(c1O)C(=O)c1cc(C)c(O)cc1C2=O	ZINC000084759438	EE	Annotated	Clean	
COc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@@](=O)C3)cc1	ZINC000008553327	EE	Annotated	Anodyne	 
CN(C)CC/N=C(\O)CN1N=C(c2ccc(Cl)cc2)CCC1=O	ZINC000008556000	EE	Annotated	Anodyne	 
Cc1ccc(CNC(=O)[C@@H]2CC(c3ccccc3[N+](=O)[O-])=NO2)o1	ZINC000008577606	EE	Annotated	Bother	 
Cc1ccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c2c1	ZINC000008579237	EE	Annotated	Anodyne	 
Oc1c2nc3ccc(F)cc3c-2ncn1CCCN1CCOCC1	ZINC000008579994	EE	Annotated	Anodyne	 
Cc1ccc2c3ncn(CCCN4CCOCC4)c(O)c-3nc2c1	ZINC000008580168	EE	Annotated	Anodyne	 
C[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1	ZINC000008588780	EE	Annotated	Anodyne	
C[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1	ZINC000008588781	EE	Annotated	Anodyne	
CCCCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O	ZINC000008603679	EE	Annotated	Anodyne	 
CCCc1cc(O)n2nc(-c3cc(OC)c(OC)c(OC)c3)nc2n1	ZINC000008628386	EE	Annotated	Anodyne	 
Cc1ccc(CNC(=O)[C@H]2CC(c3ccccc3[N+](=O)[O-])=NO2)o1	ZINC000008666795	EE	Annotated	Bother	 
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(N)cc(=O)[nH]1	ZINC000008672632	EE	Annotated	Anodyne	aggregator
COc1ccc2cc(CCN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2c1	ZINC000008683765	EE	Annotated	Anodyne	 
Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)n1	ZINC000008685594	EE	Annotated	Mild	 
COCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O	ZINC000008691354	EE	Annotated	Anodyne	 
Cc1ncc(CO)c(/C=N/N=C(/S)Nc2ccc(F)cc2)c1O	ZINC000008692936	EE	Annotated	Mild	 
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(N)cc(=O)[nH]1	ZINC000008755915	EE	Annotated	Anodyne	aggregator
COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@H]1c1cccs1	ZINC000008829531	EE	Annotated	Anodyne	 
COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1cccs1	ZINC000008829532	EE	Annotated	Anodyne	 
C[C@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	ZINC000008860662	EE	Annotated	Mild	 
C[C@@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	ZINC000008860663	EE	Annotated	Mild	 
COc1cc(-c2nc3nc4c(c(O)n3n2)CCC4)cc(OC)c1OC	ZINC000008968701	EE	Annotated	Anodyne	 
CCc1c(C)nc2n(c1=O)C[C@H](C(=O)Nc1ncccc1C)CS2	ZINC000085473881	EE	Annotated	Anodyne	 
CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)Nc1ncccc1C)CS2	ZINC000085473884	EE	Annotated	Anodyne	 
COC(=O)C[C@@H]1[C@H]2CC[C@H]3[C@H]4C(=O)O[C@H]([C@H]4C(C)C)[C@@H](N1C)[C@]32C	ZINC000085493085	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C1\CN2CC[C@]34C(=O)c5ccccc5N3[C@@H](C(=O)OC)[C@@H]1C[C@@H]24	ZINC000085506202	EE	Annotated	Anodyne	in-vitro biogenic
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1C[C@@](C)([C@H](O)CO)CC[C@@H]12	ZINC000085506284	EE	Annotated	Anodyne	in-vitro biogenic
CCC1=N[C@@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3C[C@H]1[C@H]2CO3	ZINC000085508460	EE	Annotated	Anodyne	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]1(CCC[C@@]2(C)CO[C@@H](O)[C@@H]21)COC3=O	ZINC000085508943	EE	Annotated	Mild	in-vitro biogenic
C[C@@]12C[C@@H](O)C[C@@](C)(CO)[C@H]1CCC1=C[C@@](C)([C@@H](O)CO)CC[C@H]12	ZINC000085510729	EE	Annotated	Anodyne	in-vitro biogenic
COCCCc1ccc(C[C@H]2C=C(C)[C@@H](O)C[C@@H]2[C@@](C)(O)CO)cc1	ZINC000085510783	EE	Annotated	Anodyne	in-vitro biogenic
CC[C@]1(O)CN2CC[C@@]34C(=C(C(=O)OC)[C@@H]1C[C@@H]23)Nc1ccccc14	ZINC000085511397	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C1/CN[C@@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3C[C@H]1[C@H]2CO3	ZINC000085531870	EE	Annotated	Anodyne	in-vitro biogenic
CNC(=N)NC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](COC)C(C(=O)O)=C3C2	ZINC000085549035	EE	Annotated	Anodyne	in-vitro biogenic
CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34CCC(C(=O)O)=C3C[C@@H]2[C@@]4(C)CN1	ZINC000085549055	EE	Annotated	Mild	in-vitro biogenic
C[C@@H]1[C@@H](CO)C[C@@H]2CC3=C(CCCCN=C(N)N)C(=O)C[C@@]31C2(C)C	ZINC000085549642	EE	Annotated	Mild	in-vitro biogenic
C=C(C)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@@]1(O)CCNC(=N)NC)[C@]2(C)O	ZINC000085549817	EE	Annotated	Mild	in-vitro biogenic
C=C(C)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@@H]1C2	ZINC000085549844	EE	Annotated	Mild	in-vitro biogenic
CC[C@@H]1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C[C@@H]1CC)C(=O)OC2=O	ZINC000085550657	EE	Annotated	Reactive	 
CCC[C@H]1C2=C(CCC3=C(C[C@H]1CC)C(=O)OC3=O)C(=O)OC2=O	ZINC000085550784	EE	Annotated	Reactive	 
CCC[C@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)OC3=O)C(=O)OC2=O	ZINC000085550787	EE	Annotated	Reactive	 
COC(=O)c1c(O)c(Cl)c(O)c2c(C)cc(O)c(C(=O)O)c12	ZINC000085560671	EE	Annotated	Anodyne	 
C/C=C/C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000085564212	EE	Annotated	Mild	 
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(O[C@@H]4C)[C@@H]1C[C@H]23	ZINC000085567328	EE	Annotated	Anodyne	 
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(O[C@H]4C)[C@@H]1C[C@H]23	ZINC000085567333	EE	Annotated	Anodyne	 
CC1(C)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O	ZINC000085593597	EE	Annotated	Anodyne	in-vitro biogenic
COc1cccc2c1[C@H](O)[C@@]1(O)CCC3=C(C(=O)C[C@H](C)C3)[C@@H]1[C@H]2O	ZINC000085593804	EE	Annotated	Mild	 
COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H]1[C@@H]2CCC[C@@]1(C)O	ZINC000085594503	EE	Annotated	Anodyne	in-vitro biogenic
COc1c2c(c(C(C)C)c3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2	ZINC000085594506	EE	Annotated	Anodyne	in-vitro biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(OO)C=C(OC(C)=O)C(=O)[C@H](C)[C@@]2(C)C1	ZINC000085608479	EE	Annotated	Reactive	 
COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C=[N+]1CC2	ZINC000085618080	EE	Annotated	Anodyne	in-vitro
COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(O)c3C=[N+]1CC2	ZINC000085618082	EE	Annotated	Anodyne	in-vitro
COc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@@H](C)C[C@H]2O)ccc1O	ZINC000085629210	EE	Annotated	Anodyne	in-vitro biogenic
O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1c1ccc(O)cc1	ZINC000085637403	EE	Annotated	Anodyne	 
COC(=O)/C=C/C(C)=C/[C@H](C)[C@H](O)c1cc(O)cc(NC(C)=O)c1O	ZINC000085638305	EE	Annotated	Anodyne	 
C=C1C[C@H](O)[C@@H]2O[C@]2(C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12	ZINC000085641376	EE	Annotated	Mild	 
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](OCC=C=O)C3	ZINC000085643203	EE	Annotated	Anodyne	in-vitro biogenic
CC(C)=C[C@@H]1C=C(CO)[C@H]2CC[C@@]3(C)C[C@](O)(CC[C@H]3O)[C@@H]2[C@H]1O	ZINC000085643255	EE	Annotated	Anodyne	 
CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)CC[C@@H](C)[C@@H]42)[C@@]13C	ZINC000085643706	EE	Annotated	Anodyne	 
COc1c(O)c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1O)CO2	ZINC000085644241	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]1([C@@H](O)CO)C=C2CC[C@@H]3[C@@](C)(CC(=O)C[C@@]3(C)CO)[C@H]2CC1	ZINC000085644553	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]1([C@@H](O)CO)C=C2CC[C@H]3[C@@](C)(C[C@@H](O)C[C@@]3(C)CO)[C@H]2CC1	ZINC000085644562	EE	Annotated	Anodyne	in-vitro biogenic
COC1=C(O)C(C)=C[C@@H]2C(=O)c3cc(O)c(OC)c(O)c3C(=O)[C@H]12	ZINC000085644844	EE	Annotated	Clean	in-vitro biogenic
C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCc1ccoc1	ZINC000085674892	EE	Annotated	Anodyne	biogenic
CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C	ZINC000085691294	EE	Annotated	Clean	in-man
CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@H](C)[C@]21C	ZINC000085691295	EE	Annotated	Clean	in-man
CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@@H](C)[C@]21C	ZINC000085691296	EE	Annotated	Clean	in-man
CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@H](C)[C@]21C	ZINC000085691297	EE	Annotated	Clean	in-man endogenous
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])C[C@@H]2O	ZINC000085730812	EE	Annotated	Bother	 
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC=C1C[C@](CO)([C@H](O)CO)CC[C@@H]12	ZINC000085774175	EE	Annotated	Anodyne	 
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000085799967	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	ZINC000085799968	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@]13COC2=O	ZINC000085799973	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@@H]3[C@]45CCC[C@](C)(C(=O)OC4)[C@H]5[C@H](C(=O)O)[C@@]3(C2)[C@H]1O	ZINC000085799974	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC=C2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000085800121	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000085800122	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)O	ZINC000085800211	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O	ZINC000085800212	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000085800269	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000085800271	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@@]31OC2=O	ZINC000085800285	EE	Annotated	Mild	in-man
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@]31OC2=O	ZINC000085800288	EE	Annotated	Mild	in-man
CC[C@H]1CC2=C(C[C@@]3(C)C(=O)OC(=O)/C3=C/[C@@H]1CC)C(=O)OC2=O	ZINC000085801277	EE	Annotated	Reactive	 
CCC[C@H]1C2=C(CCC3=C(C[C@H]1CC)C(=O)O[C@H]3O)C(=O)OC2=O	ZINC000085836061	EE	Annotated	Reactive	 
CC#CC#C/C=C1/O[C@@]2(CCCCO2)[C@H](O)[C@H]1OC(=O)CC(C)C	ZINC000085836893	EE	Annotated	Mild	 
CCC[C@@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)OC2=O	ZINC000085879808	EE	Annotated	Reactive	in-man endogenous
CCC[C@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)OC2=O	ZINC000085879810	EE	Annotated	Reactive	in-man endogenous
CCC[C@@H]1CC2=C(C[C@@H](CC)CC3=C1C(=O)OC3=O)C(=O)OC2=O	ZINC000085879814	EE	Annotated	Reactive	in-man endogenous
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N+]3(C)[O-])CC1=O	ZINC000085885777	EE	Annotated	Mild	 
COC1=C(C)C(=O)O/C1=C1/O[C@@]23CCCN4CCC[C@H](O2)[C@H]4[C@@H]3[C@H]1C	ZINC000085894337	EE	Annotated	Anodyne	 
COC1=C(C)C(=O)O/C1=C1/O[C@@]23CCCN4CCC[C@H](O2)[C@H]4[C@@H]3[C@@H]1C	ZINC000085894339	EE	Annotated	Anodyne	 
COC(=O)[C@]12COCC=C3CN(CC[C@H]31)Cc1c2[nH]c2ccccc12	ZINC000085897433	EE	Annotated	Anodyne	 
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@@H]3O)[C@H]12	ZINC000085932788	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@@H]3O)[C@@H]21	ZINC000085932791	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(CO)C(=O)O[C@@H]([C@@H]21)[C@@H]3O	ZINC000085932794	EE	Annotated	Mild	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@]2(CO)C(=O)O[C@H]([C@@H]3O)[C@@H]21	ZINC000085932797	EE	Annotated	Mild	in-man
COC1=C(O)C(=O)c2c(cc3c(c2C)C(=O)C[C@H](O)C3(C)C)C1=O	ZINC000085965613	EE	Annotated	Mild	 
CC(=C/CO)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C	ZINC000085993074	EE	Annotated	Anodyne	in-man
CC(=C/CO)/C=C/[C@@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C	ZINC000085993075	EE	Annotated	Anodyne	in-man
CC(=C/CO)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@@]21C	ZINC000085993077	EE	Annotated	Anodyne	in-man
CC(=C/CO)/C=C/[C@@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@@]21C	ZINC000085993079	EE	Annotated	Anodyne	in-man
CC[C@@]1(O)CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14	ZINC000085997438	EE	Annotated	Anodyne	 
COC(=O)[C@]1(c2cc3ccccc3[nH]2)COCC=C2CN(C)CC[C@@H]21	ZINC000085997899	EE	Annotated	Anodyne	 
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@]23C)[C@H]1C	ZINC000086007145	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@]23C)[C@@H]1C	ZINC000086007149	EE	Annotated	Mild	in-man
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@]23C)[C@@H]1C	ZINC000086007152	EE	Annotated	Mild	in-man
COc1cc2c(cc1OC)[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)C(=O)C3	ZINC000086007220	EE	Annotated	Anodyne	 
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(O)c(OC)cc42)[C@H]3CC1=O	ZINC000086034072	EE	Annotated	Mild	 
O=C1N[C@@H](CO)[C@H](c2ccc(O)cc2)O[C@@H]1c1c[nH]c2ccccc12	ZINC000086034996	EE	Annotated	Anodyne	 
COc1ccc([C@H]2Oc3cc(OC)cc(OC)c3[C@@H](O)[C@H]2O)cc1	ZINC000086044226	EE	Annotated	Anodyne	 
CC[C@H]1CN2CC[C@@]3(C(=O)Nc4cc(OC)ccc43)[C@@H]2C[C@@H]1CCO	ZINC000086050628	EE	Annotated	Anodyne	 
Cc1cc(NC(=O)[C@@H](C)Nc2ccn(Cc3ccccn3)n2)on1	ZINC000086153204	EE	Annotated	Anodyne	 
Cc1cc(NC(=O)[C@H](C)Nc2ccn(Cc3ccccn3)n2)on1	ZINC000086153206	EE	Annotated	Anodyne	 
NC(=O)C1(CNCc2csc(-c3cccs3)n2)CCOCC1	ZINC000086250806	EE	Annotated	Anodyne	 
CO[C@@H]1O[C@H](Cn2cc(C3=CCCCC3)nn2)[C@@H]2OC(C)(C)O[C@H]21	ZINC000087613093	EE	Annotated	Anodyne	
CO[C@@H]1O[C@H](Cn2cc(C3=CCCCC3)nn2)[C@@H]2OC(C)(C)O[C@@H]21	ZINC000087613094	EE	Annotated	Anodyne	
CCC[C@@H]1CC2=C(OC=CN2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@H]12	ZINC000087723411	EE	Annotated	Anodyne	
CCC[C@H]1CC2=C(OC=CN2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@H]12	ZINC000087723413	EE	Annotated	Anodyne	
CCC[C@@H]1CC2=C(OC=CN2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@@H]12	ZINC000087723416	EE	Annotated	Anodyne	
CCC[C@H]1CC2=C(OC=CN2)[C@]2(NC(=O)CC(=O)O)C=CCC[C@@H]12	ZINC000087723419	EE	Annotated	Anodyne	
CCC[C@@H]1CC2=C(OC=CN2)[C@@]2(NC(=O)CC(=O)O)C=CCC[C@H]12	ZINC000087723422	EE	Annotated	Anodyne	
CCC[C@H]1CC2=C(OC=CN2)[C@@]2(NC(=O)CC(=O)O)C=CCC[C@H]12	ZINC000087723425	EE	Annotated	Anodyne	
CN(C)CC(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1	ZINC000089314173	EE	Annotated	Reactive	 
COOCc1ncn(CC(=O)CCc2ccccc2)c1COOC	ZINC000089455754	EE	Annotated	Reactive	
Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Br)cc21	ZINC000089469622	EE	Annotated	Anodyne	
Cn1cc(-c2nc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cs2)cn1	ZINC000089621033	EE	Annotated	Anodyne	 
Cc1nc(CN(C)[C@@H]2CCN(Cc3nc4c(F)cccc4[nH]3)C2)no1	ZINC000089718288	EE	Annotated	Anodyne	 
Cc1nc(CN(C)[C@H]2CCN(Cc3nc4c(F)cccc4[nH]3)C2)no1	ZINC000089718290	EE	Annotated	Anodyne	 
Cn1cc(CNc2cnn(C[C@@H]3CCCO3)c2)c(-c2ccncc2)n1	ZINC000089749880	EE	Annotated	Anodyne	 
Cn1cc(CNc2cnn(C[C@H]3CCCO3)c2)c(-c2ccncc2)n1	ZINC000089749884	EE	Annotated	Anodyne	 
C[C@@H]1C[C@H](NC(=O)/C(C#N)=C/c2ccco2)C(=O)N1c1ccccc1	ZINC000089920098	EE	Annotated	Reactive	 
C[C@H]1C[C@H](NC(=O)/C(C#N)=C/c2ccco2)C(=O)N1c1ccccc1	ZINC000089920099	EE	Annotated	Reactive	 
C[C@@H]1C[C@@H](NC(=O)/C(C#N)=C/c2ccco2)C(=O)N1c1ccccc1	ZINC000089920100	EE	Annotated	Reactive	 
C[C@H]1C[C@@H](NC(=O)/C(C#N)=C/c2ccco2)C(=O)N1c1ccccc1	ZINC000089920101	EE	Annotated	Reactive	 
C/C=C(\C)[C@H]1Oc2ncc(-c3ccccc3)c(O)c2C1(CO)CO	ZINC000009133492	EE	Annotated	Anodyne	 
Cc1nnsc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2	ZINC000091645848	EE	Annotated	Anodyne	 
COCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2	ZINC000091987787	EE	Annotated	Anodyne	 
C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ncn(-c2ccccc2)n1	ZINC000092869313	EE	Annotated	Anodyne	 
C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ncn(-c2ccccc2)n1	ZINC000092869314	EE	Annotated	Anodyne	 
Cc1cc(=O)n(CC(=O)NC2CC2)c2c1c(C)nn2-c1ccccc1	ZINC000009582052	EE	Annotated	Anodyne	 
COc1ccc(-n2nnc(S(=O)(=O)c3ccccc3)c2C)cc1	ZINC000009611230	EE	Annotated	Anodyne	 
O=c1[nH]nc(NNc2ccccc2)c2nnn(C3CCCCC3)c12	ZINC000009704042	EE	Annotated	Anodyne	
CCCN(C(=O)c1noc2ncn(C)c(=O)c12)c1ccc(F)cc1	ZINC000009742502	EE	Annotated	Anodyne	 
C#C[C@@]12O[C@]1(C=O)[C@@H]1[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CC2=O	ZINC000095099111	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095099134	EE	Annotated	Mild	in-vitro biogenic
Cc1ccc(-c2cc(-c3nc(CN4CCN(C)CC4)no3)[nH]n2)s1	ZINC000095369695	EE	Annotated	Anodyne	 
NC(=O)N1CCCN(C(=O)Nc2cc(-n3cccc3)ccc2F)CC1	ZINC000095440652	EE	Annotated	Anodyne	 
Fc1cc(Br)cc(CN2CCC[C@H](c3nnn[nH]3)C2)c1	ZINC000095441609	EE	Annotated	Anodyne	 
Fc1cc(Br)cc(CN2CCC[C@@H](c3nnn[nH]3)C2)c1	ZINC000095441610	EE	Annotated	Anodyne	 
CNC(=O)c1nn(Cc2cccc(C(C)C)n2)c(=O)c2ccccc12	ZINC000095451599	EE	Annotated	Anodyne	 
COc1c2c(c(OC)c3c1c(=O)c1cccc(OC)c1n3C)OCO2	ZINC000095486024	EE	Annotated	Bother	in-vitro biogenic
COc1cc2c(cc1OC)=C1C=Cc3cc4c(cc3[C@H]1N(C)C=2)OCO4	ZINC000095486030	EE	Annotated	Anodyne	in-vitro biogenic
CCCOC[C@@H]1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1	ZINC000095508181	EE	Annotated	Anodyne	 
CCCOC[C@H]1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1	ZINC000095508182	EE	Annotated	Anodyne	 
COc1c(OC)c(OC)c2c(c1O)c(=O)c1ccc(N)cc1n2C	ZINC000095541804	EE	Annotated	Bother	
O=C1/C(=C\Nn2cnnc2)c2ccccc2C(=O)N1c1ccccc1F	ZINC000095545419	EE	Annotated	Anodyne	 
CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)c(OC)c2)no1	ZINC000095552269	EE	Annotated	Anodyne	
CCN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1	ZINC000095552523	EE	Annotated	Anodyne	
Cc1cc(C)n2ncc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2n1	ZINC000095553032	EE	Annotated	Anodyne	
c1cnc2ccc(Cn3nnc4ncc(-c5cn[nH]c5)nc43)cc2c1	ZINC000095553034	EE	Annotated	Anodyne	
CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(OC)n1	ZINC000095553288	EE	Annotated	Anodyne	
O=C1C[C@H]2C3=CCO[C@H]4CC(=O)n5c(c(c6ccccc65)CCN1C3)[C@H]42	ZINC000095554053	EE	Annotated	Anodyne	
COc1cc(CC(C)=O)c2c(=O)cc(CCCOC(C)=O)oc2c1	ZINC000095554441	EE	Annotated	Anodyne	
CO[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12	ZINC000095555365	EE	Annotated	Anodyne	
O=C1NC(=S)N(Cc2ccccc2)/C1=C\c1ccc(O)c(O)c1	ZINC000095555978	EE	Annotated	Clean	
NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N	ZINC000095556038	EE	Annotated	Anodyne	
CCN(CC)CC(=O)NCc1cc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000095556511	EE	Annotated	Bother	
COc1cncc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)n1	ZINC000095557070	EE	Annotated	Anodyne	
Cc1c(Cc2ccncc2)c(Cl)nc2nc(N)c(C(N)=O)cc12	ZINC000095557195	EE	Annotated	Anodyne	
CNCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2	ZINC000095557237	EE	Annotated	Clean	
COc1ccc(OC(C)=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1	ZINC000095558162	EE	Annotated	Bother	
COc1cc2c(cc1OCCCCO[N+](=O)[O-])C(=O)[C@@H](C)OC2	ZINC000095558432	EE	Annotated	Anodyne	
COc1cc2c(cc1OCCCCO[N+](=O)[O-])C(=O)[C@H](C)OC2	ZINC000095558433	EE	Annotated	Anodyne	
Cc1c2ccccc2nc2c1c1cc(NC(=O)[C@@H](N)CO)ccc1n2C	ZINC000095558840	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCOCC4)nc3)C2)o1	ZINC000095559161	EE	Annotated	Bother	
O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCOCC4)nc3)C2)o1	ZINC000095559162	EE	Annotated	Bother	
O=C(/N=c1\[nH]cc(-c2ccccc2)[nH]1)C1=NNC[C@@H]1c1ccccc1	ZINC000095559284	EE	Annotated	Anodyne	
O=C(/N=c1\[nH]cc(-c2ccccc2)[nH]1)C1=NNC[C@H]1c1ccccc1	ZINC000095559285	EE	Annotated	Anodyne	
O[C@@H]1[C@@H](N2CCc3ccccc32)C=C[C@H](N2CCc3ccccc32)[C@H]1O	ZINC000095559333	EE	Annotated	Anodyne	
COc1cc2c(cc1OCCCCO[N+](=O)[O-])CO[C@H](C)C2=O	ZINC000095560333	EE	Annotated	Anodyne	
COc1cc2c(cc1OCCCCO[N+](=O)[O-])CO[C@@H](C)C2=O	ZINC000095560334	EE	Annotated	Anodyne	
C=CCN1C(=O)CN(CC2CCNCC2)C(=O)c2cc(Cl)ccc21	ZINC000095561615	EE	Annotated	Mild	
COc1ccc2c(c1OCCCCO[N+](=O)[O-])CO[C@H](C)C2=O	ZINC000095562603	EE	Annotated	Anodyne	
COc1ccc2c(c1OCCCCO[N+](=O)[O-])CO[C@@H](C)C2=O	ZINC000095562604	EE	Annotated	Anodyne	
O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4C(=O)[C@@H]2O[C@@H]23)c2cccc(O)c21	ZINC000095563160	EE	Annotated	Mild	
O=C(O)CN1C(=O)CN(CC2CCCCC2)C(=O)c2ccccc21	ZINC000095563165	EE	Annotated	Anodyne	
N#CCCCn1c(Cn2c(=O)[nH]c3cnccc32)nc2ccccc21	ZINC000095563422	EE	Annotated	Mild	
Cc1ccc(-c2c[nH]/c(=N\C(=O)C3=NNC[C@@H]3c3ccccc3)[nH]2)cc1	ZINC000095563933	EE	Annotated	Anodyne	
Cc1ccc(-c2c[nH]/c(=N\C(=O)C3=NNC[C@H]3c3ccccc3)[nH]2)cc1	ZINC000095563934	EE	Annotated	Anodyne	
Cc1cc(Cl)cc(Cl)c1CNC(=O)[C@@H]1CN(C)C(=O)N1C	ZINC000095565441	EE	Annotated	Anodyne	
CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Br)cc1F	ZINC000095565480	EE	Annotated	Anodyne	
Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+](C)CC2	ZINC000095566028	EE	Annotated	Clean	
CCOC(=O)C1=NO[C@]2(C1)C(=O)Nc1ccc(OC(F)(F)F)cc12	ZINC000095566738	EE	Annotated	Anodyne	 
CCOC(=O)C1=NO[C@@]2(C1)C(=O)Nc1ccc(OC(F)(F)F)cc12	ZINC000095566739	EE	Annotated	Anodyne	 
Cc1cc(C)nc(NC(=S)N2CCN(c3cnccn3)CC2)c1	ZINC000095569008	EE	Annotated	Anodyne	
CCCCC[C@@H]1CCCCC[C@H](O)C[C@H](O)[C@@H](O)/C=C/C(=O)O1	ZINC000095569659	EE	Annotated	Anodyne	 
Cc1cc(C)nc(NC(=S)N2CCN(c3nncs3)CC2)c1	ZINC000095570643	EE	Annotated	Anodyne	
C[C@]1(C(=O)NCc2ccccc2)CSCC(=O)N1CC(F)(F)F	ZINC000095571279	EE	Annotated	Anodyne	 
C[C@@]1(C(=O)NCc2ccccc2)CSCC(=O)N1CC(F)(F)F	ZINC000095571280	EE	Annotated	Anodyne	 
Cc1cc(C)nc(NC(=S)N2CCN(c3cncnc3)CC2)c1	ZINC000095571356	EE	Annotated	Anodyne	
CCOc1ccc(CCCN2CC=C(CCC(=O)NO)C2=O)cc1	ZINC000095572274	EE	Annotated	Bother	
CN(CCc1ccccc1)c1n[n+](=O)c2cc3c(cc2n1O)CCC3	ZINC000095573058	EE	Annotated	Anodyne	 
CN1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000095573165	EE	Annotated	Bother	
O=[n+]1nc(NC2CCCC2)n(O)c2ccc(Br)cc21	ZINC000095573619	EE	Annotated	Anodyne	 
O=C(CCC1=CCN(Cc2cccc(Br)c2)C1=O)NO	ZINC000095574570	EE	Annotated	Bother	
N#CC1(OC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)CCCCC1	ZINC000095575049	EE	Annotated	Mild	
O=[N+]([O-])c1ccc(CO[S@@](=O)N(CCCl)CCCl)cc1	ZINC000095575615	EE	Annotated	Reactive	
O=[N+]([O-])c1ccc(CO[S@](=O)N(CCCl)CCCl)cc1	ZINC000095575616	EE	Annotated	Reactive	
Cn1cc2c(c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2	ZINC000095578624	EE	Annotated	Anodyne	
COc1ccccc1CNc1ccc2c(c1)n1ncc(C)c1n[n+]2[O-]	ZINC000095578733	EE	Annotated	Anodyne	
COc1ccccc1COc1ccc2c(c1)n1ncc(C)c1n[n+]2[O-]	ZINC000095580377	EE	Annotated	Anodyne	
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(NC1CCCC1)S2	ZINC000095581188	EE	Annotated	Bother	
CC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1	ZINC000095581321	EE	Annotated	Anodyne	
N/C(=N\O)Nc1ccc(Sc2ccc(N/C(N)=N/O)cc2)cc1	ZINC000095581514	EE	Annotated	Mild	
CCn1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O	ZINC000095581673	EE	Annotated	Anodyne	
Cc1cc(C#N)ncc1-c1ccc2c(c1)OC[C@H]1[C@H](CO)OC(=O)N21	ZINC000095583408	EE	Annotated	Mild	
CC(C)=CCC/C(C)=C/C(=O)NCCCN(CCCN)CCCN	ZINC000095584630	EE	Annotated	Anodyne	
CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O	ZINC000095585198	EE	Annotated	Anodyne	
COc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1CCCN1C2=O	ZINC000095585830	EE	Annotated	Anodyne	
O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCOCC3)nc21	ZINC000095586335	EE	Annotated	Clean	
Cc1ccccc1OCCn1ccc(=O)n(Cc2ccccc2)c1=O	ZINC000095586336	EE	Annotated	Anodyne	
CCOc1nn2c(CCC(=O)c3nc4ccccc4[nH]3)nnc2s1	ZINC000095586807	EE	Annotated	Anodyne	
CCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000095588001	EE	Annotated	Mild	
CN(C)CCn1nc2c3c(c(N(C)C)ccc31)C(=O)c1ccncc1-2	ZINC000095589229	EE	Annotated	Anodyne	
O=C(CCc1nnc2sc(CS)nn12)c1nc2ccccc2[nH]1	ZINC000095589696	EE	Annotated	Mild	
O=C(CCc1nnc2n1N=C(Cl)CS2)c1nc2ccccc2[nH]1	ZINC000095590066	EE	Annotated	Anodyne	
O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21	ZINC000095591193	EE	Annotated	Clean	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4C(=O)C[C@]3(C2)[C@@H]1O	ZINC000095591458	EE	Annotated	Mild	
O=C(CCc1nnc2sc(S)nn12)c1nc2ccccc2[nH]1	ZINC000095591480	EE	Annotated	Anodyne	
C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O	ZINC000095593450	EE	Annotated	Mild	
C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O	ZINC000095593579	EE	Annotated	Mild	
Cn1c(=O)c2c(cc(-c3nc4ccc(Cl)cc4o3)n2C)n(C)c1=O	ZINC000095593789	EE	Annotated	Anodyne	
Fc1ccccc1CN(CCBr)CCn1cncn1	ZINC000095593803	EE	Annotated	Reactive	
Cc1ccc2[nH]c(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)cc2c1	ZINC000095593902	EE	Annotated	Mild	
Fc1cccc(CN(CCBr)CCn2cncn2)c1	ZINC000095595298	EE	Annotated	Reactive	
CCOC(=O)/C(C#N)=C\C=C1C=CN(CC(=O)N(CC)CC)C=C1	ZINC000095595406	EE	Annotated	Reactive	
Cn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O	ZINC000095595554	EE	Annotated	Anodyne	
CC(C)Nc1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1	ZINC000095596204	EE	Annotated	Anodyne	
O=C(O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)O	ZINC000095596996	EE	Annotated	Clean	
C[C@H]1Oc2ccc(Br)cc2C=C1/C=C1/C(=O)NC(=N)N1C	ZINC000095597646	EE	Annotated	Anodyne	
C[C@@H]1Oc2ccc(Br)cc2C=C1/C=C1/C(=O)NC(=N)N1C	ZINC000095597647	EE	Annotated	Anodyne	
CC(C)n1c(Nc2cncc(C(C)(C)CO)n2)nc2cncnc21	ZINC000095597788	EE	Annotated	Anodyne	
CC[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1	ZINC000095597791	EE	Annotated	Anodyne	
C[C@@H](CN)Oc1ccc2oc3ccc(O[C@@H](C)CN)cc3c(=O)c2c1	ZINC000095597936	EE	Annotated	Bother	
C[C@@H](CN)Oc1ccc2oc3ccc(O[C@H](C)CN)cc3c(=O)c2c1	ZINC000095597937	EE	Annotated	Bother	
C[C@H](CN)Oc1ccc2oc3ccc(O[C@H](C)CN)cc3c(=O)c2c1	ZINC000095597938	EE	Annotated	Bother	
C[C@H]1Oc2ccc(Br)cc2C=C1/C=C1\NC(=O)NC1=O	ZINC000095598433	EE	Annotated	Anodyne	
C[C@@H]1Oc2ccc(Br)cc2C=C1/C=C1\NC(=O)NC1=O	ZINC000095598434	EE	Annotated	Anodyne	
Cc1cc2c(cc1C)-n1nnnc1[C@H](N(C)Cc1ccccc1)C(=O)N2	ZINC000095599268	EE	Annotated	Anodyne	 
Cc1cc2c(cc1C)-n1nnnc1[C@@H](N(C)Cc1ccccc1)C(=O)N2	ZINC000095599269	EE	Annotated	Anodyne	 
CC(C)n1c(=O)c2ccccc2n1Cc1cn(Cc2cccnc2)nn1	ZINC000095599382	EE	Annotated	Anodyne	 
CCCCC[C@H]1CCCCC[C@H](O)C[C@H](O)[C@@H](O)/C=C/C(=O)O1	ZINC000095600251	EE	Annotated	Anodyne	 
CCCCC[C@@H]1CCCCC[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O1	ZINC000095600944	EE	Annotated	Anodyne	 
O=C1c2ccc(N3CCCCC3)cc2-n2c1nc1ccncc1c2=O	ZINC000095601727	EE	Annotated	Anodyne	
O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1	ZINC000095601814	EE	Annotated	Anodyne	
CCCCC[C@H]1CCCCC[C@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O1	ZINC000095603126	EE	Annotated	Anodyne	 
Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccnc(Cl)c3)cc12	ZINC000095603510	EE	Annotated	Anodyne	
CS(=O)(=O)n1c2ccccc2c(=O)n1-c1ccccc1CCl	ZINC000095604635	EE	Annotated	Reactive	 
CC(=O)C[C@@H]1OC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1	ZINC000095605466	EE	Annotated	Anodyne	 
O[C@@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1	ZINC000095607478	EE	Annotated	Anodyne	
C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1O	ZINC000095619547	EE	Annotated	Mild	in-man endogenous
C[C@@]12CCC[C@@]3(OC1=O)[C@@H]2[C@H](C(=O)O)[C@@]12C[C@@H](CC[C@@H]31)[C@@]1(CO1)C2	ZINC000095635876	EE	Annotated	Anodyne	in-vitro
CC(C)NC(=O)N(C)C[C@H]1Oc2ccccc2CC(=O)N(C)C[C@H]1C	ZINC000095660938	EE	Annotated	Anodyne	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccccc2CC(=O)N(C)C[C@@H]1C	ZINC000095661510	EE	Annotated	Anodyne	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccccc2CC(=O)N(C)C[C@H]1C	ZINC000095661733	EE	Annotated	Anodyne	
C[C@@H]1CC(=O)NCC/C=C\C[C@@H](c2ccc3c(c2)OCO3)NC1=O	ZINC000095661752	EE	Annotated	Anodyne	
C[C@@H]1COCn2nncc2CC[C@H](Cc2cccc(Cl)c2)C(=O)N1	ZINC000095661965	EE	Annotated	Anodyne	
C[C@H]1CC(=O)NCC/C=C\C[C@H](c2ccc3c(c2)OCO3)NC1=O	ZINC000095662027	EE	Annotated	Anodyne	
CC(C)[C@@H]1CCc2cnnn2COC[C@@H](Cc2ccccc2)NC1=O	ZINC000095662082	EE	Annotated	Anodyne	
C[C@@H]1CC(=O)NCC/C=C\C[C@H](c2ccc3c(c2)OCO3)NC1=O	ZINC000095663296	EE	Annotated	Anodyne	
CC(C)[C@H]1CCc2cnnn2COC[C@@H](c2ccccc2)NC1=O	ZINC000095663489	EE	Annotated	Anodyne	
CC(C)[C@@H]1CCc2cnnn2COC[C@H](Cc2ccccc2)NC1=O	ZINC000095663668	EE	Annotated	Anodyne	
C[C@@H]1COCn2nncc2CC[C@@H](Cc2ccc(Cl)cc2)C(=O)N1	ZINC000095664021	EE	Annotated	Anodyne	
CN(C[C@@H]1N[C@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccccc1F	ZINC000095664164	EE	Annotated	Anodyne	
CC(C)[C@H]1CCc2cnnn2COC[C@H](c2ccccc2)NC1=O	ZINC000095664346	EE	Annotated	Anodyne	
C[C@H]1CC(=O)NCC/C=C\C[C@@H](c2ccc3c(c2)OCO3)NC1=O	ZINC000095665142	EE	Annotated	Anodyne	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccccc2CC(=O)N(C)C[C@@H]1C	ZINC000095665176	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N[C@@H]2CNC(=O)C2CCCC2)cc1	ZINC000095666917	EE	Annotated	Anodyne	
COCC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@@H]1CO	ZINC000095667883	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1CO	ZINC000095667887	EE	Annotated	Mild	
CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1ccccc1)C2	ZINC000095668174	EE	Annotated	Anodyne	
COCC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccccc2)[C@@H]1C#N	ZINC000095668246	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@H]1CO	ZINC000095668338	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@H]1CO	ZINC000095668342	EE	Annotated	Mild	
COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1C#N	ZINC000095668346	EE	Annotated	Mild	
COCC(=O)N1[C@@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@@H]1CO	ZINC000095668348	EE	Annotated	Mild	
COCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1CO	ZINC000095668353	EE	Annotated	Mild	
CCOC(=O)[C@@](C)(N)Cc1ccccc1I	ZINC000095748730	EE	Annotated	Anodyne	 
COc1cccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)c1OC	ZINC000095752628	EE	Annotated	Anodyne	 
COc1cccc(C[C@H]2CN(C(=O)OC(C)(C)C)CCN2)c1OC	ZINC000095752630	EE	Annotated	Anodyne	 
COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)c(OC)c1	ZINC000095752635	EE	Annotated	Anodyne	 
COc1ccc(C[C@H]2CN(C(=O)OC(C)(C)C)CCN2)c(OC)c1	ZINC000095752637	EE	Annotated	Anodyne	 
COc1ccc(C[C@H]2CNCCN2C(=O)OC(C)(C)C)c(OC)c1	ZINC000095752639	EE	Annotated	Anodyne	 
COc1ccc(C[C@@H]2CNCCN2C(=O)OC(C)(C)C)c(OC)c1	ZINC000095752641	EE	Annotated	Anodyne	 
COc1ccc(OC)c(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)c1	ZINC000095752643	EE	Annotated	Anodyne	 
COc1ccc(OC)c(C[C@H]2CN(C(=O)OC(C)(C)C)CCN2)c1	ZINC000095752646	EE	Annotated	Anodyne	 
COc1ccc(OC)c(C[C@H]2CNCCN2C(=O)OC(C)(C)C)c1	ZINC000095752649	EE	Annotated	Anodyne	 
COc1ccc(OC)c(C[C@@H]2CNCCN2C(=O)OC(C)(C)C)c1	ZINC000095752650	EE	Annotated	Anodyne	 
COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1OC	ZINC000095752652	EE	Annotated	Anodyne	 
COc1ccc(C[C@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1OC	ZINC000095752653	EE	Annotated	Anodyne	 
COc1ccc(C[C@H]2CNCCN2C(=O)OC(C)(C)C)cc1OC	ZINC000095752655	EE	Annotated	Anodyne	 
COc1ccc(C[C@@H]2CNCCN2C(=O)OC(C)(C)C)cc1OC	ZINC000095752657	EE	Annotated	Anodyne	 
O=C1NCCN[C@@H]1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000095757840	EE	Annotated	Anodyne	 
O=C1NCCN[C@H]1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000095757842	EE	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCN(CC(=O)O)C[C@@H]1Cc1ccccc1	ZINC000095758033	EE	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCN(CC(=O)O)C[C@H]1Cc1ccccc1	ZINC000095758034	EE	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCN(CC(=O)O)[C@H](Cc2ccccc2)C1	ZINC000095758041	EE	Annotated	Anodyne	 
CC(C)(C)OC(=O)N1CCN(CC(=O)O)[C@@H](Cc2ccccc2)C1	ZINC000095758042	EE	Annotated	Anodyne	 
O=C(O)Cc1cc(C(F)(F)F)cc(I)n1	ZINC000095767122	EE	Annotated	Anodyne	 
O=C(O)Cc1cc(I)cc(C(F)(F)F)n1	ZINC000095767308	EE	Annotated	Anodyne	 
O=C(O)Cc1cc(I)nc(C(F)(F)F)c1	ZINC000095767455	EE	Annotated	Anodyne	 
Cn1cncc1/C=N/NC(=O)COc1ccc(Cl)cc1Cl	ZINC000095771514	EE	Annotated	Reactive	
C=CCN1C(=S)N[C@@H]2c3ccccc3O[C@@]1(C)[C@@H]2C(=O)OCC	ZINC000095784800	EE	Annotated	Mild	
COc1ccc(CN2[C@H]3C=C(C)[C@H]([C@H]4C(=O)N(C)C(=O)[C@H]34)[C@H]2C)cc1	ZINC000095784908	EE	Annotated	Anodyne	
COc1ccc(CN2[C@@H](C)[C@@H]3C(C)=C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]32)cc1	ZINC000095784910	EE	Annotated	Anodyne	
O=C1[C@@]2(CO)C=C(Br)[C@H](C[C@@H]2c2ccccc2)[C@@]12CO2	ZINC000095785150	EE	Annotated	Anodyne	
O=C1[C@H]2C=C(Br)[C@H](C[C@@H]2OCCCCCCO)[C@@]12CO2	ZINC000095785163	EE	Annotated	Anodyne	
CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccccc1	ZINC000095793987	EE	Annotated	Anodyne	
CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccccc1	ZINC000095793989	EE	Annotated	Anodyne	
COCC(=O)N1[C@H](C#N)[C@H](c2ccccc2C2=CCCCC2)[C@@H]1CO	ZINC000095797105	EE	Annotated	Mild	
CCCNC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2CC1CC1	ZINC000095797511	EE	Annotated	Anodyne	
O=C(NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C1CC1	ZINC000095798288	EE	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CC1CC1	ZINC000095798436	EE	Annotated	Anodyne	
CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)O	ZINC000095808444	EE	Annotated	Reactive	
COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1O	ZINC000095808687	EE	Annotated	Reactive	
COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1O	ZINC000095808688	EE	Annotated	Reactive	
COC(=O)CCCCCCC(=O)N/N=C/CNC(=O)OC(C)(C)C	ZINC000095808763	EE	Annotated	Reactive	
Cc1nnc(Sc2ccc(/C=N/NC(=O)c3ccccn3)o2)n1C	ZINC000095808846	EE	Annotated	Reactive	
COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C(=O)O)cc1	ZINC000095809080	EE	Annotated	Reactive	
COCC(=O)N1[C@H](CO)[C@H](c2ccccc2C2=CCCCC2)[C@@H]1C#N	ZINC000095866652	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccccc2C2=CCCCC2)[C@H]1CO	ZINC000095866654	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2C2=CCCCC2)[C@H]1CO	ZINC000095866668	EE	Annotated	Mild	
COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2C2=CCCCC2)[C@@H]1C#N	ZINC000095866712	EE	Annotated	Mild	
COCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2C2=CCCCC2)[C@@H]1CO	ZINC000095866850	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2C2=CCCCC2)[C@@H]1CO	ZINC000095866857	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccccc2C2=CCCC2)[C@H]1CO	ZINC000095867991	EE	Annotated	Mild	
COCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2C2=CCCC2)[C@@H]1CO	ZINC000095867993	EE	Annotated	Mild	
COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2C2=CCCC2)[C@@H]1C#N	ZINC000095867995	EE	Annotated	Mild	
COCC(=O)N1[C@H](CO)[C@H](c2ccccc2C2=CCCC2)[C@@H]1C#N	ZINC000095867997	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccccc2C2=CCCC2)[C@@H]1CO	ZINC000095867998	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2C2=CCCC2)[C@@H]1CO	ZINC000095868000	EE	Annotated	Mild	
CCCNC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CC1	ZINC000095869344	EE	Annotated	Anodyne	
CCCNC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CC1	ZINC000095869378	EE	Annotated	Anodyne	
CCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(-c2ccccc2F)cc1	ZINC000095871680	EE	Annotated	Anodyne	
CN1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095875502	EE	Annotated	Anodyne	
CN1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	ZINC000095875503	EE	Annotated	Anodyne	
CN1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	ZINC000095875504	EE	Annotated	Anodyne	
CN1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875505	EE	Annotated	Anodyne	
CN1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875506	EE	Annotated	Anodyne	
CN1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	ZINC000095875507	EE	Annotated	Anodyne	
CC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21	ZINC000095878789	EE	Annotated	Mild	
CC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@H]21	ZINC000095878790	EE	Annotated	Mild	
CC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21	ZINC000095878791	EE	Annotated	Mild	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000095884395	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H]4OC[C@@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000095884396	EE	Annotated	Mild	
C=C1C(=O)[C@@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@H]42	ZINC000095884398	EE	Annotated	Mild	
COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@H]1CC=C3CCN(C)[C@@H]3[C@H]21	ZINC000095884421	EE	Annotated	Anodyne	
COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@H]1CC=C3CCN(C)[C@@H]3[C@@H]21	ZINC000095884422	EE	Annotated	Anodyne	
COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@@H]21	ZINC000095884424	EE	Annotated	Anodyne	
COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@H]1CC=C3CCN(C)[C@H]3[C@H]21	ZINC000095884425	EE	Annotated	Anodyne	
CCCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1	ZINC000095894063	EE	Annotated	Anodyne	
CCCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1	ZINC000095894064	EE	Annotated	Anodyne	
CCCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1	ZINC000095894065	EE	Annotated	Anodyne	
CCCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1	ZINC000095894066	EE	Annotated	Anodyne	
CCCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1cocn1	ZINC000095894512	EE	Annotated	Anodyne	
CCCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cocn1	ZINC000095894513	EE	Annotated	Anodyne	
CN1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)c3ccc(F)cc3)C[C@@H]21	ZINC000095894716	EE	Annotated	Anodyne	
CN1[C@@H]2CN(C(=O)c3ccc(F)cc3)c3ccccc3[C@@H]2[C@@H]1CO	ZINC000095894717	EE	Annotated	Anodyne	
CCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(-c2cccc(C#N)c2)cc1	ZINC000095895241	EE	Annotated	Mild	
CCC(=O)NC[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2cccc(C#N)c2)cc1	ZINC000095895242	EE	Annotated	Mild	
C/C=C/c1ccc([C@H]2[C@@H](CNC(=O)CC)N(C(=O)CC)[C@H]2CO)cc1	ZINC000095895376	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@H](CO)N(C(=O)CC)[C@H]2CNC(=O)CC)cc1	ZINC000095895377	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CC)[C@H]2CNC(=O)CC)cc1	ZINC000095895378	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CC)[C@@H]2CNC(=O)CC)cc1	ZINC000095895379	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@@H](CNC(=O)CC)N(C(=O)CC)[C@H]2CO)cc1	ZINC000095895380	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)CC)[C@H]2CNC(=O)CC)cc1	ZINC000095895381	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CC)[C@@H]2CNC(=O)CC)cc1	ZINC000095895382	EE	Annotated	Anodyne	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CC)[C@H]2CNC(=O)CC)cc1	ZINC000095895383	EE	Annotated	Anodyne	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	ZINC000095896164	EE	Annotated	Mild	
COCC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N	ZINC000095896165	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@H]1CO	ZINC000095896166	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	ZINC000095896167	EE	Annotated	Mild	
COCC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	ZINC000095896168	EE	Annotated	Mild	
COCC(=O)N1[C@H](CO)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N	ZINC000095896169	EE	Annotated	Mild	
N#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CC1	ZINC000095896224	EE	Annotated	Mild	
N#C[C@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CC1	ZINC000095896225	EE	Annotated	Mild	
N#C[C@@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@@H](CO)N1C(=O)C1CC1	ZINC000095896226	EE	Annotated	Mild	
N#C[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CC1	ZINC000095896227	EE	Annotated	Mild	
N#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@@H](CO)N1C(=O)C1CC1	ZINC000095896228	EE	Annotated	Mild	
N#C[C@@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CC1	ZINC000095896229	EE	Annotated	Mild	
N#C[C@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H](CO)N1C(=O)C1CC1	ZINC000095896230	EE	Annotated	Mild	
CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	ZINC000095897423	EE	Annotated	Mild	
CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	ZINC000095897424	EE	Annotated	Mild	
CC(C)NC(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N	ZINC000095897425	EE	Annotated	Mild	
CC(C)NC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N	ZINC000095897426	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO	ZINC000095897619	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@H](c2ccccc2)[C@H]1CO	ZINC000095897620	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@@H](C#N)[C@H](c2ccccc2)[C@@H]1CO	ZINC000095897621	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@H](c2ccccc2)[C@@H]1CO	ZINC000095897622	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1C#N	ZINC000095897623	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO	ZINC000095897624	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@H]1CO	ZINC000095897625	EE	Annotated	Mild	
Cc1ccccc1S(=O)(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1C#N	ZINC000095897626	EE	Annotated	Mild	
N#C[C@@H]1[C@@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)C1CCC1	ZINC000095897719	EE	Annotated	Mild	
N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)C1CCC1	ZINC000095897720	EE	Annotated	Mild	
N#C[C@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@@H](CO)N1C(=O)C1CCC1	ZINC000095897721	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCC3)cc2)[C@H]1CO	ZINC000095897806	EE	Annotated	Mild	
COCC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H]1CO	ZINC000095897807	EE	Annotated	Mild	
COCC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCC3)cc2)[C@@H]1CO	ZINC000095897808	EE	Annotated	Mild	
N#C[C@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)C1CC1	ZINC000095897876	EE	Annotated	Mild	
O=C1[C@@H](Cc2ccccc2)CCn2cc(nn2)COC[C@@H]2CCCN12	ZINC000095898350	EE	Annotated	Anodyne	
O=C1[C@@H](Cc2ccccc2)CCn2cc(nn2)COC[C@H]2CCCN12	ZINC000095898351	EE	Annotated	Anodyne	
O=C1[C@H](Cc2ccccc2)CCn2cc(nn2)COC[C@@H]2CCCN12	ZINC000095898352	EE	Annotated	Anodyne	
O=C1[C@H](Cc2ccccc2)CCn2cc(nn2)COC[C@H]2CCCN12	ZINC000095898353	EE	Annotated	Anodyne	
CC(C)[C@@H]1COCn2nncc2CC[C@H](Cc2ccccc2)C(=O)N1	ZINC000095898354	EE	Annotated	Anodyne	
CC(C)[C@H]1COCn2nncc2CC[C@@H](Cc2ccccc2)C(=O)N1	ZINC000095898355	EE	Annotated	Anodyne	
CC(C)[C@H]1COCc2cn(nn2)CC[C@@H](Cc2ccccc2)C(=O)N1	ZINC000095898395	EE	Annotated	Anodyne	
CC(C)[C@H]1COCc2cn(nn2)CC[C@H](Cc2ccccc2)C(=O)N1	ZINC000095898397	EE	Annotated	Anodyne	
CC(C)[C@@H]1COCc2cn(nn2)CC[C@@H](Cc2ccccc2)C(=O)N1	ZINC000095898399	EE	Annotated	Anodyne	
CC(C)[C@@H]1COCc2cn(nn2)CC[C@H](Cc2ccccc2)C(=O)N1	ZINC000095898400	EE	Annotated	Anodyne	
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1C=CO[C@]1(C)O2	ZINC000095909347	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C1/CN2CC[C@@]34C5=CC(=O)C=CC5=N[C@@]23CC[C@@H]1[C@H]4C(=O)OC	ZINC000095909425	EE	Annotated	Mild	in-vitro biogenic
CC[C@@H](C)[C@@H]1C[C@H]([C@H](C)CC)C=C1[C@H](O)C[C@H](O)[C@H](O)C(=O)O	ZINC000095909696	EE	Annotated	Anodyne	in-vitro biogenic
CC1(C)CC[C@H](O)[C@]2(C)[C@@H]3Cc4occc4[C@H]4C(=O)O[C@@H](C[C@]12O)[C@@H]43	ZINC000095909947	EE	Annotated	Anodyne	in-vitro biogenic
C=C1C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)C(=O)N(C)[C@@H]5[C@H]2C[C@H]1C(=O)[C@H]36	ZINC000095910014	EE	Annotated	Mild	in-vitro biogenic
C[C@@H]1CC(=O)[C@]2(CO)[C@H]([C@@H](O)CC[C@]23CO3)[C@@]1(C)CCc1ccoc1	ZINC000095910323	EE	Annotated	Anodyne	in-vitro biogenic
C=C1C[C@]23CC(=O)[C@H]4[C@@]5(C)CC(=O)C[C@]46[C@@H]([C@H]2C(=O)[C@H]1C[C@H]36)N(C)C5	ZINC000095910365	EE	Annotated	Mild	in-vitro biogenic
CCO[C@H]1O[C@H]2CN[C@@H]3C[C@H](OC)C=C[C@]32c2cc3c(cc21)OCO3	ZINC000095910442	EE	Annotated	Anodyne	in-vitro biogenic
CCO[C@@H]1O[C@H]2CN[C@@H]3C[C@H](OC)C=C[C@]32c2cc3c(cc21)OCO3	ZINC000095910443	EE	Annotated	Anodyne	in-vitro biogenic
C[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(CO)[C@H]2CC[C@@H]1[C@H]3O	ZINC000095910580	EE	Annotated	Anodyne	in-vitro biogenic
Oc1ccc(CC[C@H]2CC[C@H](O)[C@@](O)(c3ccc(O)cc3)O2)cc1	ZINC000095910615	EE	Annotated	Anodyne	in-vitro biogenic
CC(C)C1=C[C@H]2[C@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@@H]1C(=O)[C@]2(C)O	ZINC000095910616	EE	Annotated	Mild	in-vitro biogenic
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=C[C@]14O[C@@H]4CN3CCC2	ZINC000095911275	EE	Annotated	Anodyne	in-vitro biogenic
C[C@@]12CC3=C(C[C@@H]1OC[C@@H]2O)[C@]1(C)C[C@H](O)C[C@@](C)(CO)[C@H]1CC3	ZINC000095911364	EE	Annotated	Anodyne	in-vitro biogenic
C/C=C1\C[N+]2(C)CC[C@]34C(=O)c5ccccc5N3[C@@](C)(CO)[C@H]1C[C@@H]42	ZINC000095911496	EE	Annotated	Bother	in-vitro biogenic
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@H]1O)[C@@H]2O	ZINC000095911661	EE	Annotated	Mild	in-vitro biogenic
C[C@@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095911663	EE	Annotated	Anodyne	in-vitro biogenic
C#C/C=C/C[C@@H]1O[C@@H]2C[C@H]1O[C@H](CC)[C@@H](Br)C[C@H]2O	ZINC000095912750	EE	Annotated	Reactive	in-vitro biogenic
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@]2(C)[C@H]1CO[C@H]2O)COC3=O	ZINC000095913313	EE	Annotated	Mild	in-vitro biogenic
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2O[C@@H](O)[C@@H]4C(C)(C)CCC[C@]324)[C@@H]1O	ZINC000095913417	EE	Annotated	Mild	in-vitro biogenic
C[C@@]1(C(=O)CO)C=C2CC[C@H]3[C@@](C)(C[C@H](O)C[C@@]3(C)CO)[C@@H]2CC1	ZINC000095914153	EE	Annotated	Anodyne	in-vitro biogenic
CC1=CCC[C@H]2[C@@](CO)(C1)C[C@@H](C)[C@]2(CO)CC/C(=C/CO)CO	ZINC000095914510	EE	Annotated	Anodyne	in-vitro biogenic
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@H]2CC[C@]1(O)[C@H]3O	ZINC000095914604	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O	ZINC000095914746	EE	Annotated	Mild	in-vitro biogenic
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O	ZINC000095914762	EE	Annotated	Mild	in-vitro biogenic
COC1=C[C@@]23CCc4cc(OC)c(OC)cc4[C@@]2(CCN3C)CC1=O	ZINC000095914935	EE	Annotated	Mild	in-vitro biogenic
O=c1cc(CCc2ccccc2O)oc2c(O)c(O)c(O)c(O)c12	ZINC000095918985	EE	Annotated	Clean	in-vitro biogenic
CC1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3[C@@H](O)[C@]12CC[C@]3(C)O	ZINC000095918997	EE	Annotated	Anodyne	in-vitro biogenic
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@@H](C1)C(=O)C[C@@]1(O)[C@H]2[C@@H](O)CCC1(C)C	ZINC000095919197	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1C[C@H]3O	ZINC000095919303	EE	Annotated	Mild	in-vitro biogenic
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CC(=O)CC(C)(C)[C@H]1C[C@H]3O	ZINC000095919304	EE	Annotated	Mild	in-vitro biogenic
NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1cnc(Cl)nc1	ZINC000095920635	EE	Annotated	Bother	
CNc1nc2cc3c(=O)[nH]cnc3c(CCNCC3CCCC3)c2[nH]1	ZINC000095921405	EE	Annotated	Anodyne	
Cc1cc(C)c2c(c1)/C(=N\NC(=S)NC[C@@H]1CCCO1)C(O)=N2	ZINC000095950629	EE	Annotated	Mild	 
CC(=O)O[C@@H]1CCC[C@@]2(C(=O)Nc3ccccc32)[C@H]1NC(=O)C(C)C	ZINC000096018491	EE	Annotated	Anodyne	 
CCOC(=O)[C@@H]1c2[nH]c3ccccc3c2C[C@@]2(C(=O)OC)C=CCN12	ZINC000096018521	EE	Annotated	Anodyne	 
CCOC(=O)CC[C@@H]1CC[C@]2(CCCN(Cc3nccn3C)C2)O1	ZINC000096018802	EE	Annotated	Anodyne	 
CCOC(=O)CC[C@@H]1CC[C@]2(CCCN(C(=O)c3ccno3)C2)O1	ZINC000096019007	EE	Annotated	Anodyne	 
CCOC(=O)CC[C@H]1CC[C@]2(CCCN(C(=O)c3ccno3)C2)O1	ZINC000096019020	EE	Annotated	Anodyne	 
O=S1(=O)C[C@H]2c3ccccc3CCN2CN1Cc1ccccc1	ZINC000096019132	EE	Annotated	Anodyne	 
CN1Cc2nnn(Cc3ccccc3)c2-c2ccccc2S1(=O)=O	ZINC000096019407	EE	Annotated	Anodyne	 
O=S1(=O)C[C@H]2c3ccc(F)cc3CN2CN1Cc1ccccc1	ZINC000096020146	EE	Annotated	Anodyne	 
COc1ccc2c(c1)CN1CN(Cc3ccccc3)S(=O)(=O)C[C@H]21	ZINC000096020157	EE	Annotated	Anodyne	 
COc1ccc2c(c1)CN1CN(Cc3ccccc3)S(=O)(=O)C[C@@H]21	ZINC000096020158	EE	Annotated	Anodyne	 
O=S1(=O)C[C@H]2c3ccccc3CN2CN1CCc1ccccc1	ZINC000096020164	EE	Annotated	Anodyne	 
O=S1(=O)C[C@@H]2c3ccccc3CN2CN1Cc1ccc(F)cc1	ZINC000096020165	EE	Annotated	Anodyne	 
O=S1(=O)C[C@H]2c3ccccc3CN2CN1Cc1ccc(F)cc1	ZINC000096020166	EE	Annotated	Anodyne	 
COc1ccc(CN2CN3Cc4ccccc4[C@@H]3CS2(=O)=O)cc1	ZINC000096020167	EE	Annotated	Anodyne	 
COc1ccc2c(c1)CN1C(=O)N(C3CCCC3)S(=O)(=O)C[C@H]21	ZINC000096020198	EE	Annotated	Anodyne	 
COc1ccc2c(c1)CN1C(=O)N(C3CCCC3)S(=O)(=O)C[C@@H]21	ZINC000096020199	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)[C@H](CS(=O)(=O)NCCc1ccccc1)NC2	ZINC000096020234	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)[C@@H](CS(=O)(=O)NCCc1ccccc1)NC2	ZINC000096020235	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)[C@H](CS(=O)(=O)NCc1ccc(F)cc1)NC2	ZINC000096020236	EE	Annotated	Anodyne	 
Cc1ccc2c(c1)[C@@H](CS(=O)(=O)NCc1ccc(F)cc1)NC2	ZINC000096020237	EE	Annotated	Anodyne	 
COc1ccc(CNS(=O)(=O)C[C@@H]2NCc3ccc(C)cc32)cc1	ZINC000096020238	EE	Annotated	Anodyne	 
COc1ccc(CNS(=O)(=O)C[C@H]2NCc3ccc(C)cc32)cc1	ZINC000096020239	EE	Annotated	Anodyne	 
O=S(=O)(C[C@H]1NCc2cc(F)ccc21)NCCc1ccccc1	ZINC000096020250	EE	Annotated	Anodyne	 
O=S(=O)(C[C@@H]1NCc2cc(F)ccc21)NCCc1ccccc1	ZINC000096020251	EE	Annotated	Anodyne	 
O=S(=O)(C[C@H]1NCc2cc(F)ccc21)NCc1ccc(F)cc1	ZINC000096020252	EE	Annotated	Anodyne	 
O=S(=O)(C[C@@H]1NCc2cc(F)ccc21)NCc1ccc(F)cc1	ZINC000096020253	EE	Annotated	Anodyne	 
O=C(OCCO)c1c(-c2ccccc2)oc2c1[C@@H](OCCO)CCC2	ZINC000096020763	EE	Annotated	Anodyne	 
O=C(OCCO)c1c(-c2ccccc2)oc2c1[C@H](OCCO)CCC2	ZINC000096020764	EE	Annotated	Anodyne	 
C#CCN1C[C@@H](COCCCC)Oc2cccc(F)c2S1(=O)=O	ZINC000096021258	EE	Annotated	Anodyne	 
C#CCN1C[C@H](COCCCC)Oc2cccc(F)c2S1(=O)=O	ZINC000096021259	EE	Annotated	Anodyne	 
C=C1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)C3	ZINC000096023613	EE	Annotated	Mild	
O=C(Nc1cccnc1)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21	ZINC000096041184	EE	Annotated	Anodyne	 
Cc1noc(C)c1CN1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1	ZINC000096064694	EE	Annotated	Anodyne	 
Cc1ccc(CN2CC[C@H]3OCC[C@@]3(C(=O)N3CCCO3)C2)s1	ZINC000096064881	EE	Annotated	Anodyne	 
O=C(Nc1cccnc1)[C@@H]1C[C@H]2OCC[C@H]2N(Cc2nccs2)C1	ZINC000096064951	EE	Annotated	Anodyne	 
Cc1ccsc1CN1CC[C@H]2O[C@H](C(=O)N3CCCO3)CC[C@H]21	ZINC000096065388	EE	Annotated	Anodyne	 
Cc1ncsc1CN1C[C@H]2OCC[C@H]2[C@@H](C(=O)NC2CCCC2)C1	ZINC000096065580	EE	Annotated	Anodyne	 
O=C([C@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCCO1	ZINC000096066162	EE	Annotated	Anodyne	 
Cc1cnc(N2CCc3c(CNc4ccnc(C)n4)cncc3C2)nc1	ZINC000096067464	EE	Annotated	Anodyne	 
O=c1ccc2c(n1Cc1cccnc1)CC[C@@H](NCc1cccnc1)C2	ZINC000096067699	EE	Annotated	Anodyne	 
O=c1ccc2c(n1Cc1cccnc1)CC[C@H](NCc1cccnc1)C2	ZINC000096067700	EE	Annotated	Anodyne	 
O=C(Cc1ccsc1)N1CCc2ccc(=O)n(CC3CC3)c2CC1	ZINC000096067772	EE	Annotated	Anodyne	 
O=c1ccc2c(n1CC1CCOCC1)CCN(Cc1ccoc1)CC2	ZINC000096067781	EE	Annotated	Anodyne	 
Cc1nc(Cn2c3c(ccc2=O)CCN(CC2CC2)CC3)cs1	ZINC000096067792	EE	Annotated	Anodyne	 
c1ccc(NCc2cn3c(n2)CN(Cc2nccs2)CC3)nc1	ZINC000096068049	EE	Annotated	Anodyne	 
Fc1cccc(-c2nnn3c2CO[C@@H](CNCc2nccs2)C3)c1	ZINC000096069380	EE	Annotated	Anodyne	 
Fc1cccc(-c2nnn3c2CO[C@H](CNCc2nccs2)C3)c1	ZINC000096069381	EE	Annotated	Anodyne	 
Cc1noc(C)c1CNC[C@H]1COCc2c(-c3ccoc3)nnn2C1	ZINC000096069462	EE	Annotated	Anodyne	 
Cc1noc(C)c1CNC[C@@H]1COCc2c(-c3ccoc3)nnn2C1	ZINC000096069463	EE	Annotated	Anodyne	 
CO[C@H]1CCN(S(=O)(=O)c2cccs2)[C@H]1Cc1ccncc1	ZINC000096069982	EE	Annotated	Anodyne	 
O=C(c1ccnnc1)N1CC[C@H](OCC2CC2)[C@@H]1Cc1ccncc1	ZINC000096070003	EE	Annotated	Anodyne	 
Cc1nnc([C@H]2C[C@H]3CN(C(=O)Cc4ccc(F)cc4)CC[C@@H]3O2)o1	ZINC000096070560	EE	Annotated	Anodyne	 
O=C(c1cscn1)N1CC[C@H]2C[C@H](c3nnc(C4CC4)o3)O[C@@H]2C1	ZINC000096070604	EE	Annotated	Anodyne	 
O=C(NC1CC1)N1CCO[C@@]2(CCCN(c3cccc(F)c3)C2)C1	ZINC000096074729	EE	Annotated	Anodyne	 
O=C(NC1CC1)N1CCO[C@]2(CCCN(c3cccc(F)c3)C2)C1	ZINC000096074730	EE	Annotated	Anodyne	 
N#Cc1cccc(N2CCC[C@]3(CN(C(=O)NC4CC4)CCO3)C2)c1	ZINC000096074747	EE	Annotated	Mild	 
N#Cc1cccc(N2CCC[C@@]3(CN(C(=O)NC4CC4)CCO3)C2)c1	ZINC000096074748	EE	Annotated	Mild	 
Cc1ccc(N2CCC3(CCCN3Cc3ccn(C)n3)CC2)nn1	ZINC000096075317	EE	Annotated	Anodyne	 
Cc1ccc(N2CCO[C@H]3CN(Cc4ccc(F)cc4)C[C@H]32)nn1	ZINC000096081769	EE	Annotated	Anodyne	 
O=C(c1ccc[nH]1)N1CCO[C@H]2C[C@H](COCc3ccccn3)C[C@@H]21	ZINC000096082933	EE	Annotated	Anodyne	 
O=C(c1ccc[nH]1)N1CCO[C@H]2C[C@@H](COCc3ccccn3)C[C@@H]21	ZINC000096082934	EE	Annotated	Anodyne	 
O=C(NC[C@H]1C[C@@H]2CN(C(=O)c3ccco3)C[C@@H]2O1)c1ccsc1	ZINC000096083158	EE	Annotated	Anodyne	 
c1cncc(CN2CCc3c(CNc4nccs4)n[nH]c3C2)c1	ZINC000096084127	EE	Annotated	Anodyne	 
c1cncc(COCc2nnn3c2CN(Cc2ccsc2)CC3)c1	ZINC000096084318	EE	Annotated	Anodyne	 
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@H](O)CO)[C@@H]2C[C@@H]1CC3	ZINC000096085984	EE	Annotated	Mild	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC[C@@H](O)CO)[C@@H]2C[C@@H]1CC3	ZINC000096085985	EE	Annotated	Mild	
C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)[C@@]2(O)CC1	ZINC000096086185	EE	Annotated	Mild	
O=C(N[C@@H]1CCc2c(ccc(=O)n2CC2CC2)C1)c1cscn1	ZINC000096089187	EE	Annotated	Anodyne	 
O=C(N[C@H]1CCc2c(ccc(=O)n2CC2CC2)C1)c1cscn1	ZINC000096089188	EE	Annotated	Anodyne	 
Cc1nc(CNC[C@H]2COCc3c(-c4ccoc4)nnn3C2)cs1	ZINC000096089356	EE	Annotated	Anodyne	 
Cc1nc(CNC[C@@H]2COCc3c(-c4ccoc4)nnn3C2)cs1	ZINC000096089357	EE	Annotated	Anodyne	 
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	ZINC000096094993	EE	Annotated	Mild	in-vitro
COc1ncccc1CN[C@@H]1CCc2c(ccc(=O)n2CC2CC2)C1	ZINC000096100540	EE	Annotated	Anodyne	 
COc1ncccc1CN[C@H]1CCc2c(ccc(=O)n2CC2CC2)C1	ZINC000096100541	EE	Annotated	Anodyne	 
Cc1cc(C(=O)N2CC[C@H]3C[C@H](c4ccncn4)O[C@@H]3C2)c(C)[nH]1	ZINC000096100714	EE	Annotated	Anodyne	 
COC(=O)C[C@@H]1c2cccc3c2[C@@H](CNC3)c2ccc(O)c(O)c21	ZINC000096135317	EE	Annotated	Clean	
O=C(C1CC=CC1)N1CCC2(CC1)CN(Cc1ccccn1)CCO2	ZINC000096158850	EE	Annotated	Anodyne	 
COCC#Cc1nccnc1OC1CN(c2ccc3ccccc3n2)C1	ZINC000096168885	EE	Annotated	Mild	
COc1ccc(Cc2nc3c(N4CCN(C)CC4)cccn3n2)cc1	ZINC000096169556	EE	Annotated	Anodyne	
O=c1c(O)c(CN2CCCCCC2)ccn1Cc1ccccc1CO	ZINC000096173248	EE	Annotated	Anodyne	
C#CCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl	ZINC000096174901	EE	Annotated	Reactive	
C#CCOC(=O)[C@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl	ZINC000096174902	EE	Annotated	Reactive	
COc1cc(C2=NCc3ccnc(OC4CCOCC4)c32)ccn1	ZINC000096175999	EE	Annotated	Anodyne	
COc1nccc2c1C(c1ccnc(N3[C@H]4CC[C@@H]3COC4)c1)=NC2	ZINC000096176011	EE	Annotated	Anodyne	
COc1cc(/N=C2\NCc3ccnc(OC4CCOCC4)c32)ccn1	ZINC000096176046	EE	Annotated	Mild	
CC(C)c1nc(C2=NCc3ccnc(NC4CCOCC4)c32)n[nH]1	ZINC000096176051	EE	Annotated	Anodyne	
COc1nccc2c1C(c1ccnc(N3C[C@H](C)O[C@H](C)C3)c1)=NC2	ZINC000096176095	EE	Annotated	Anodyne	
N#Cc1ccc(C(=O)N2CC[C@H]3[C@@H]2CCC(=O)N3c2cccnc2)cc1	ZINC000096186471	EE	Annotated	Mild	 
Cc1ccc(C(=O)N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)o1	ZINC000096187085	EE	Annotated	Anodyne	 
O=C(C1=CCCC1)N1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21	ZINC000096187138	EE	Annotated	Anodyne	 
COc1ncccc1CN1Cc2nccn2C[C@H](CN2CCCC2)C1	ZINC000096188356	EE	Annotated	Anodyne	 
COc1ncccc1CN1Cc2nccn2C[C@@H](CN2CCCC2)C1	ZINC000096188357	EE	Annotated	Anodyne	 
Cn1cc(-c2ncc3c(c2C(=O)O)CCN(Cc2ccccn2)C3)cn1	ZINC000096189242	EE	Annotated	Anodyne	 
O=C(O)c1c(-c2cncnc2)ncc2c1CCN(Cc1cccnc1)C2	ZINC000096189265	EE	Annotated	Anodyne	 
Cc1ccc(N2CCc3ncc(CNc4ccccn4)n3CC2)nn1	ZINC000096197114	EE	Annotated	Anodyne	 
CN1C(=O)[C@@H](CN2CCCCC2)C[C@@H]1C#Cc1ccc2c(c1)CCO2	ZINC000096248473	EE	Annotated	Mild	
CN1C(=O)[C@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2	ZINC000096248474	EE	Annotated	Mild	
CN1C(=O)[C@H](CN2CCCCC2)C[C@@H]1C#Cc1ccc2c(c1)CCO2	ZINC000096248475	EE	Annotated	Mild	
CC1=N[C@@]2(CC[C@@H]3CN(C(=O)NCC(C)C)C[C@@H]32)C(=O)N1CC(C)C	ZINC000096261560	EE	Annotated	Anodyne	 
CCN1CCn2c(C)cnc2C12CCN(C(=O)NCC(C)C)CC2	ZINC000096263318	EE	Annotated	Anodyne	 
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)C)C[C@@]2(C)OC1=CC2=O	ZINC000096269578	EE	Annotated	Mild	
CCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1	ZINC000096270223	EE	Annotated	Anodyne	
Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)ncn2C	ZINC000096271488	EE	Annotated	Anodyne	
Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCCO2	ZINC000096271500	EE	Annotated	Anodyne	
O=c1c([C@@H]2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12	ZINC000096273809	EE	Annotated	Anodyne	
O=c1c([C@H]2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12	ZINC000096273810	EE	Annotated	Anodyne	
O=S1(=O)N=C(NC23CCC(F)(CC2)CC3)O[C@H]2CCCC[C@H]21	ZINC000096273947	EE	Annotated	Anodyne	
CCn1cc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)cn1	ZINC000096282537	EE	Annotated	Anodyne	
O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(C(F)(F)F)cc3)nn12	ZINC000096282948	EE	Annotated	Anodyne	
Cc1cc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)ccc1Br	ZINC000096282949	EE	Annotated	Anodyne	
O=C(Cc1ccc(Br)cc1)O[C@@H]1CS[S@@](=O)C1	ZINC000096283344	EE	Annotated	Reactive	
O=C(Cc1ccc(Br)cc1)O[C@H]1CS[S@@](=O)C1	ZINC000096283345	EE	Annotated	Reactive	
O=C(Cc1ccc(Br)cc1)O[C@@H]1CS[S@](=O)C1	ZINC000096283346	EE	Annotated	Reactive	
O=C(Cc1ccc(Br)cc1)O[C@H]1CS[S@](=O)C1	ZINC000096283347	EE	Annotated	Reactive	
O=C(O[C@@H]1CSS(=O)(=O)C1)c1cccc(Br)c1	ZINC000096283352	EE	Annotated	Reactive	
O=C(O[C@H]1CSS(=O)(=O)C1)c1cccc(Br)c1	ZINC000096283353	EE	Annotated	Reactive	
CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)cnc2n1	ZINC000096283489	EE	Annotated	Anodyne	
CC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1	ZINC000096283493	EE	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F	ZINC000096284057	EE	Annotated	Anodyne	
N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1Cl	ZINC000096284063	EE	Annotated	Anodyne	
Cc1nc2c(o1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2	ZINC000096284068	EE	Annotated	Anodyne	
N#C[C@H]1CCC[C@H]1Nc1nc(N2CCCCC2)nc2c(=O)[nH]ccc12	ZINC000096285203	EE	Annotated	Mild	
O=C(/C=C/c1cc(C(=O)c2ccccc2F)c[nH]1)CC(=O)C(=O)O	ZINC000096285896	EE	Annotated	Mild	
Cc1nnc(-c2cccc(-c3cnn4ccc(NCCN)nc34)c2)o1	ZINC000096286353	EE	Annotated	Anodyne	
N#Cc1cccnc1N1CCN(CC/C(=N\O)c2ccccc2)CC1	ZINC000096316499	EE	Annotated	Mild	
C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@@H]3[C@H](CO)[C@H]1C[C@H]24	ZINC000096331900	EE	Annotated	Anodyne	 
C[C@]12N=C(O)C(C#N)=C1C(C#N)=C(N)N2CCc1c[nH]c2ccccc12	ZINC000096336132	EE	Annotated	Reactive	 
C[C@@]12N=C(O)C(C#N)=C1C(C#N)=C(N)N2CCc1c[nH]c2ccccc12	ZINC000096336133	EE	Annotated	Reactive	 
CCN1C(=O)/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	ZINC000096900174	EE	Annotated	Reactive	 
COC(=O)c1cc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)OC(C)(C)C)C3=CC2=O	ZINC000096902171	EE	Annotated	Mild	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000096902271	EE	Annotated	Mild	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCCC)CC(=O)[C@@]21C	ZINC000096902417	EE	Annotated	Mild	
O=[N+]([O-])c1ccc2c3c1nc1ccccc1c3[nH]n2CCNCCO	ZINC000096903196	EE	Annotated	Bother	
O=S1(=O)[C@H]2C[C@H]3C=C[C@]2(CN1Cc1ccc(C(F)(F)F)cc1)O3	ZINC000096904415	EE	Annotated	Anodyne	
C/C=C\C=C\C(=O)Nc1ccc(OCC)c(S(=O)(=O)N(C)C)c1	ZINC000096904802	EE	Annotated	Anodyne	 
CC[C@@]12CCCN3C(=O)C[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@]324	ZINC000096905610	EE	Annotated	Anodyne	
COc1cncc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)n1	ZINC000096907169	EE	Annotated	Anodyne	
CO[C@H](C(=O)O[C@H]1C(=O)N2CC[C@H]3CC[C@@H]1[C@@]32C)c1ccccc1	ZINC000096909121	EE	Annotated	Anodyne	
CO[C@H](C(=O)O[C@H]1C(=O)N2CC[C@@H]3CC[C@@H]1[C@@]32C)c1ccccc1	ZINC000096909122	EE	Annotated	Anodyne	
Cc1ncc(CN(CCC(=O)O)Cc2ccccc2)c(C=O)c1O	ZINC000096909131	EE	Annotated	Anodyne	
CN1CC[C@]2(Cl)C=C[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]12)OCO5	ZINC000096909150	EE	Annotated	Anodyne	
CC(C)C[C@@]1(C)OC(=O)c2c1ccn(CCCN1CCOCC1)c2=O	ZINC000096909300	EE	Annotated	Anodyne	
CC(C)C[C@]1(C)OC(=O)c2c1ccn(CCCN1CCOCC1)c2=O	ZINC000096909301	EE	Annotated	Anodyne	
CC[C@H](CO)NC(=S)NP(=O)(c1ccccc1)c1ccccc1	ZINC000096909344	EE	Annotated	Reactive	 
N#Cc1c(O)nc(SC[C@@H]2CO2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000096910366	EE	Annotated	Mild	
N#Cc1c(O)nc(SC[C@H]2CO2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000096910367	EE	Annotated	Mild	
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc(S)nc1N1CCOCC1	ZINC000096910382	EE	Annotated	Mild	
Cc1cc(C)n2nc(SCn3cnc4ccccc4c3=O)nc2n1	ZINC000096910564	EE	Annotated	Anodyne	
COc1cc(C)c2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@]314	ZINC000096910743	EE	Annotated	Anodyne	
N[C@](S)(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccncc1	ZINC000096910747	EE	Annotated	Reactive	
N[C@@](S)(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccncc1	ZINC000096910748	EE	Annotated	Reactive	
O=C(O[C@@H]1CSS(=O)(=O)C1)c1ccc(Br)cc1	ZINC000096911537	EE	Annotated	Reactive	
O=C(O[C@H]1CSS(=O)(=O)C1)c1ccc(Br)cc1	ZINC000096911540	EE	Annotated	Reactive	
O=C(O[C@@H]1CSS(=O)(=O)C1)c1ccccc1Br	ZINC000096911542	EE	Annotated	Reactive	
O=C(O[C@H]1CSS(=O)(=O)C1)c1ccccc1Br	ZINC000096911543	EE	Annotated	Reactive	
CC(=O)N1N=C(c2ccc(C#N)cc2)O[C@H]1c1ccc([N+](=O)[O-])o1	ZINC000096913468	EE	Annotated	Mild	
CC(=O)N1N=C(c2ccc(C#N)cc2)O[C@@H]1c1ccc([N+](=O)[O-])o1	ZINC000096913469	EE	Annotated	Mild	
COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])o3)O2)cc1	ZINC000096913470	EE	Annotated	Bother	
COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])o3)O2)cc1	ZINC000096913471	EE	Annotated	Bother	
CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc([N+](=O)[O-])o1	ZINC000096913474	EE	Annotated	Bother	
CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])o1	ZINC000096913475	EE	Annotated	Bother	
CSc1cc(/C=C/c2ccc(OS(=O)(=O)O)cc2)nc(N)n1	ZINC000096914144	EE	Annotated	Anodyne	
O=C1OCC(OCCOC(=O)c2cccnc2)=C1c1ccccc1	ZINC000096914272	EE	Annotated	Anodyne	
Nc1nc(C[C@@H](O)c2ccc(Cl)cc2)c(Br)c(=O)[nH]1	ZINC000096914683	EE	Annotated	Anodyne	
Nc1nc(C[C@H](O)c2ccc(Cl)cc2)c(Br)c(=O)[nH]1	ZINC000096914684	EE	Annotated	Anodyne	
CC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	ZINC000096914880	EE	Annotated	Anodyne	
COc1cncc(-c2cccc(C3=N[C@H]4C(C(N)=O)=CC=C[C@@H]4O3)c2)c1	ZINC000096916072	EE	Annotated	Anodyne	
COc1cncc(-c2cccc(C3=N[C@@H]4C(C(N)=O)=CC=C[C@@H]4O3)c2)c1	ZINC000096916074	EE	Annotated	Anodyne	
COc1cncc(-c2cccc(C3=N[C@H]4C(C(N)=O)=CC=C[C@H]4O3)c2)c1	ZINC000096916076	EE	Annotated	Anodyne	
COc1cncc(-c2cccc(C3=N[C@@H]4C(C(N)=O)=CC=C[C@H]4O3)c2)c1	ZINC000096916078	EE	Annotated	Anodyne	
C#Cc1cc2c(cc1O)[C@]1(C#N)CCC3(OCCO3)C3=CO[C@H](C2)[C@@H]31	ZINC000096916991	EE	Annotated	Mild	
O=C(O)CNC(=O)c1ccc(NC(=S)NN=C2CCCCC2)cc1	ZINC000096921921	EE	Annotated	Mild	
COc1ccc(C[C@@H]2COc3c(OC)c(O)cc(O)c3C2=O)c(O)c1	ZINC000096923434	EE	Annotated	Anodyne	
COc1ccc(C[C@H]2COc3c(OC)c(O)cc(O)c3C2=O)c(O)c1	ZINC000096923435	EE	Annotated	Anodyne	
CCN1CCC(n2cc(CN3CC[C@H]4SC=C[C@@H]4C3)nn2)CC1	ZINC000096924142	EE	Annotated	Anodyne	
CCN1CCC(n2cc(CN3CC[C@@H]4SC=C[C@@H]4C3)nn2)CC1	ZINC000096924143	EE	Annotated	Anodyne	
CC(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1	ZINC000096924144	EE	Annotated	Anodyne	
Cc1cc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc(C)c1C	ZINC000096927657	EE	Annotated	Reactive	
Cc1noc(-c2ccc(N3C[C@H](Cn4cccn4)OC3=O)cc2F)n1	ZINC000096928831	EE	Annotated	Anodyne	
Cc1noc(-c2ccc(N3C[C@@H](Cn4cccn4)OC3=O)cc2F)n1	ZINC000096928832	EE	Annotated	Anodyne	
Cc1noc(-c2ccc(N3C[C@H](Cn4ccnc4)OC3=O)cc2)n1	ZINC000096928833	EE	Annotated	Anodyne	
Cc1noc(-c2ccc(N3C[C@@H](Cn4ccnc4)OC3=O)cc2)n1	ZINC000096928834	EE	Annotated	Anodyne	
Cc1noc(-c2ccc(N3C[C@H](Cn4ccnc4)OC3=O)cc2F)n1	ZINC000096928835	EE	Annotated	Anodyne	
Cc1noc(-c2ccc(N3C[C@@H](Cn4ccnc4)OC3=O)cc2F)n1	ZINC000096928836	EE	Annotated	Anodyne	
CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)O[C@@H]1c1ccc(C)cc1	ZINC000096929446	EE	Annotated	Bother	
CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)O[C@H]1c1ccc(C)cc1	ZINC000096929447	EE	Annotated	Bother	
C[C@H](NC(=O)Cc1ccccc1C(=O)O)C1Nc2ccccc2N1	ZINC000096929603	EE	Annotated	Anodyne	
C[C@@H](NC(=O)Cc1ccccc1C(=O)O)C1Nc2ccccc2N1	ZINC000096929604	EE	Annotated	Anodyne	
COc1ccc(N2C(=O)Cc3cc(OC)cc(OC)c3C2=O)cc1	ZINC000096929797	EE	Annotated	Anodyne	
C#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)[C@@](C)(CO)[C@@H]1CC2	ZINC000096931922	EE	Annotated	Reactive	
N#Cc1c(-c2ccc(Br)cc2)nc(S)n2nnnc12	ZINC000096932361	EE	Annotated	Mild	
N#Cc1c(-c2ccc(Br)cc2)nc(S)n2c(=O)[nH]nc12	ZINC000096932751	EE	Annotated	Mild	
COc1ccc([C@@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@@H](C)O4)cc1OC	ZINC000096934021	EE	Annotated	Reactive	
COc1ccc([C@@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@H](C)O4)cc1OC	ZINC000096934022	EE	Annotated	Reactive	
COc1ccc([C@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@@H](C)O4)cc1OC	ZINC000096934023	EE	Annotated	Reactive	
COc1ccc([C@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@H](C)O4)cc1OC	ZINC000096934024	EE	Annotated	Reactive	
COc1ccc2c(c1)[C@@H]1CN/C(=C\C(=O)c3ccccc3)C(=O)N1CC2	ZINC000096934351	EE	Annotated	Mild	
COc1ccc2c(c1)[C@H]1CN/C(=C\C(=O)c3ccccc3)C(=O)N1CC2	ZINC000096934352	EE	Annotated	Mild	
CNC(=O)Cn1nc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc21	ZINC000096934529	EE	Annotated	Anodyne	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@H]3n1cc(C2CC2)nn1	ZINC000096934586	EE	Annotated	Mild	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@H]3n1cc(C2CC2)nn1	ZINC000096934587	EE	Annotated	Mild	
C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)C=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	ZINC000096935357	EE	Annotated	Mild	
Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+]([O-])CC2	ZINC000096941698	EE	Annotated	Clean	
CCCc1c(Sc2ccccc2)n(OCCO)c(=S)[nH]c1=O	ZINC000098082382	EE	Annotated	Anodyne	
Cn1c(/C=C2\S/C(=N/c3nccs3)NC2=O)ccc1[N+](=O)[O-]	ZINC000098082401	EE	Annotated	Mild	
O=C(OCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1cc(F)ccc1F	ZINC000098082548	EE	Annotated	Anodyne	
O=C(OCCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1cc(F)ccc1F	ZINC000098082550	EE	Annotated	Anodyne	
COc1ccc(-n2nnn(C/C(C#N)=C/c3ccccc3)c2=O)cc1	ZINC000098082581	EE	Annotated	Reactive	
COc1ccc(N2C=C(c3ccccc3)[C@H]3C(NN)=NC=N[C@@H]32)cc1	ZINC000098082676	EE	Annotated	Anodyne	
COc1ccc(N2C=C(c3ccccc3)[C@@H]3C(NN)=NC=N[C@@H]32)cc1	ZINC000098082677	EE	Annotated	Anodyne	
COc1ccc(N2C=C(c3ccccc3)[C@H]3C(NN)=NC=N[C@H]32)cc1	ZINC000098082678	EE	Annotated	Anodyne	
COc1ccc(N2C=C(c3ccccc3)[C@@H]3C(NN)=NC=N[C@H]32)cc1	ZINC000098082679	EE	Annotated	Anodyne	
CCOC(=O)c1cnn(C(=O)c2csc(-c3ccccc3)n2)c1N	ZINC000098082835	EE	Annotated	Anodyne	
Cn1nnnc1Sc1ncnc2c1ncn2CC1CCCCC1	ZINC000098083129	EE	Annotated	Anodyne	
Nc1ccc([C@@H](O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000098083315	EE	Annotated	Bother	
Nc1ccc([C@H](O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000098083316	EE	Annotated	Bother	
COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)nc3)C2=O)cn1	ZINC000098083937	EE	Annotated	Mild	
COc1ccc(-n2nnn(C/C(C#N)=C/c3ccc(C)cc3)c2=O)cc1	ZINC000098084570	EE	Annotated	Reactive	
COc1ccc(NCc2c(O)on[n+]2-c2ccc(OC)cc2)cc1	ZINC000098085702	EE	Annotated	Anodyne	
COc1ccc(-[n+]2noc(O)c2CNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000098085703	EE	Annotated	Bother	
O=C(O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1	ZINC000098207892	EE	Annotated	Anodyne	
Nc1nonc1C(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1	ZINC000098208035	EE	Annotated	Anodyne	
Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1	ZINC000098208222	EE	Annotated	Mild