smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1	18173455	XALDBMHPCVGKBP-UHFFFAOYSA-N	460.518	2.118	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCN(C)CC3)nc12	13424042	OBFGDSPJHFKSMP-CQUHBBLWSA-N	485.635	2.135	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCOCC3)nc12	16247152	GWFKANFOYAURQC-YHZJOHHESA-N	472.592	2.220	10	50	JECA	
Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1S(=O)(=O)N1CCCC1	65363147	IMKPXQYQIGQGIJ-UHFFFAOYSA-N	456.612	2.461	10	50	JECA	
Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1	6456221	DASOCWOEUKODAM-STZFKDTASA-N	472.501	2.475	10	50	JECA	
CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)C4CCOCC4)n3CC2)cc1	11912930	BIJHCMHVBVVKSF-ONEGZZNKSA-N	452.603	2.001	10	50	JECA	
CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)CC1	101328338	JBSUBNDIBIBGNM-RVDMUPIBSA-N	466.357	2.356	10	50	JECA	
COC(=O)C[C@@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1cnn2cccnc12	409414195	RAZIMKZTTQNJNR-MRXNPFEDSA-N	464.478	2.254	10	50	JECA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N[C@@H]4CCS(=O)(=O)C4)c4ccccc34)[C@@H]21	888090583	JWSUVTLBTORYQW-CRICUBBOSA-N	492.601	2.482	10	50	JECA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1	1191572	MBDASRUHCYNPLP-LGMDPLHJSA-N	467.576	2.441	10	50	JECA	
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1	8819566	YYDSFEZNPMEIJL-MNDPQUGUSA-N	491.635	2.293	10	50	JECA	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	3870414	WMBWREPUVVBILR-GHTZIAJQSA-N	458.375	2.233	10	50	JECA	endogenous,in-man
COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(S(C)(=O)=O)CC4)c23)cc1OC	218560951	IXAMQFRWTDQFHY-UHFFFAOYSA-N	474.535	2.464	10	50	JECA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3Cl)CC2)cc1	9096667	WMEISEJQFGTPQY-NRFANRHFSA-N	470.957	2.028	10	50	JECA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1	9434107	HWLYUGWQMRLSMZ-ATVHPVEESA-N	477.564	2.307	10	50	JECA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	662736	LPRFOEDKVUKPAK-PZHBDVNGSA-N	463.559	2.483	10	50	JECA	
COCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S	8858086	ZABFFOCILKIKTF-SSZFMOIBSA-N	470.580	2.241	10	50	JECA	
CCC(=O)N1CCN(CCNC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)CC1	19943811	SUNLVLWWFMTAPJ-UHFFFAOYSA-N	487.645	2.470	10	50	JECA	
COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4OC)ccc3=O)CC2)cc1	44892936	XIUCPWJSQZVGFD-UHFFFAOYSA-N	452.486	2.415	10	50	JECA	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1	631599	RVDFNVRUAHBFKQ-UHFFFAOYSA-N	460.538	2.115	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2797905	JYWCHZIFXMCZBE-SRKIZSPNSA-N	465.579	2.081	10	50	JECA	
COc1cc(/C=C2/C(=O)NC(=S)N=C2O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	2833663	OGOUNCLZKDCDNR-UHFFFAOYSA-N	456.436	2.376	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)CC1	67601790	DTBWNARDXMNOCV-UHFFFAOYSA-N	493.029	2.043	10	50	JECA	
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c(C(=O)O)cc1OC	1216933	BPZOEGYBUGVRCE-ZDUSSCGKSA-N	454.435	2.429	10	50	JECA	
COc1ccc(C(=O)Oc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1	1198366	SZOOSFPHCYMOLC-UHFFFAOYSA-N	475.251	2.435	10	50	JECA	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1	1306163	RFFPELUBAJJITL-UHFFFAOYSA-N	480.956	2.460	10	50	JECA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	2966247	IWNPHJNACOSNJG-UHFFFAOYSA-N	450.856	2.174	10	50	JECA	
COc1ccc(N2CCN(C(=O)CN(c3cc(Cl)ccc3OC)S(C)(=O)=O)CC2)cc1	916327	BGYWSZVXKBKFJV-UHFFFAOYSA-N	467.975	2.472	10	50	JECA	
O=C(O)CN1C(=O)/C(=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c2ccccc21	1811469	QGLHZICYIJSLGU-DVEDPGPFSA-N	468.512	2.385	10	50	JECA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2ccccc2F)CC1	100149229	SLHJJYYGOPERCT-LTGZKZEYSA-N	480.500	2.388	10	50	JECA	
COc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1c(C)no[n+]1[O-]	12586060	ZMQZKJDHBFYSBC-XGICHPGQSA-N	458.315	2.455	10	50	JECA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C2=O)cc1	16671909	YLJDXVBYERFYJA-AQTBWJFISA-N	466.450	2.070	10	50	JECA	
CCOC(=O)CN1C(=O)[C@]2(OC(c3ccc(O)cc3)=NN2C(C)=O)c2cc(Br)ccc21	12413324	ZPIYPSJCPSCXEF-OAQYLSRUSA-N	488.294	2.458	10	50	JECA	
CC(C)N1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S	25580982	VQWIMDRYPWAXPI-SAPNQHFASA-N	473.624	2.438	10	50	JECA	
COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc(OC)c2O)CC3)cc1	14988417	KHHCVJBDJBJCSI-UHFFFAOYSA-N	451.527	2.032	10	50	JECA	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	3870412	WMBWREPUVVBILR-WIYYLYMNSA-N	458.375	2.233	10	50	JECA	investigational,metabolite
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	662731	LPRFOEDKVUKPAK-FBHQFGEZSA-N	463.559	2.483	10	50	JECA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)CC2)cc1	916487	AJOJSNYNMFDQFW-UHFFFAOYSA-N	467.975	2.472	10	50	JECA	
O=C1/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1	2995604	FEPUETDKRKKECF-QXPQOBGOSA-N	490.632	2.073	10	50	JECA	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	9263037	JKKLCWQFMQHSHY-LICLKQGHSA-N	463.537	2.341	10	50	JECA	
COc1cccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)c1O	199301567	ZDTPNHYHLHYZLW-SFHVURJKSA-N	451.523	2.498	10	50	JECA	
O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCCN1CCOCC1	8819624	PAVQZDIGKUHMIO-RGEXLXHISA-N	477.608	2.235	10	50	JECA	
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3ccccc3O)C2)nn1	14986347	JASOXPNAIAWFPN-FPOVZHCZSA-N	467.501	2.084	10	50	JECA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(N4CCOCC4)=NC3=O)c3ccccc32)cc1	1825401	VHXAMJZYNALUJM-MRCUWXFGSA-N	478.530	2.353	10	50	JECA	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OS(=O)(=O)c1ccccc1	2771550	YDBJSCVKYBQAIM-UHFFFAOYSA-N	467.322	2.131	10	50	JECA	
O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217818794	KVRDCKVJPNENMM-QGZVFWFLSA-N	489.484	2.421	10	50	JECA	biogenic
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	43756666	XKEPLSLKPBYNAE-RQLGBQGVSA-N	493.585	2.491	10	50	JECA	
COc1cc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc(Br)c1O	2825385	SIFWDWNISFECFU-UXBLZVDNSA-N	454.345	2.252	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(C)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450830	XMOQZMYDYWTCTR-WVWKGNOCSA-N	479.606	2.215	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)CC1	72434249	VEGKVUWQVZNOEF-IBGZPJMESA-N	462.641	2.217	10	50	JECA	
COc1ccc(O)c(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1	23129871	JOGPWPMRRPNHPP-UHFFFAOYSA-N	453.518	2.091	10	50	JECA	
CC(C)CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2	14732391	CDHZRSBTXCJYSE-AATRIKPKSA-N	455.603	2.396	10	50	JECA	
COc1cccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1	2049243864	MIODINXBXQQPIH-UHFFFAOYSA-N	495.488	2.120	10	50	JECA	biogenic
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc([N+](=O)[O-])c1O	22239142	CQKUJUDVAYQWFM-RIYZIHGNSA-N	455.379	2.152	10	50	JECA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1	2830315	KRVJRCYCXOGPHF-UHFFFAOYSA-N	497.348	2.140	10	50	JECA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4ncn(C)n4)c4ccccc34)[C@H]21	888090601	KNKSNZSTOMESPO-DEOSSOPVSA-N	455.522	2.233	10	50	JECA	
CN1CCN(Cc2c(O)c(CN3CCN(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2O)CC1	20113087	UBKFCDNRXWOUHI-UHFFFAOYSA-N	478.593	2.366	10	50	JECA	biogenic
CC(C)(C)OC(=O)N(CCOCCOCCN=[N+]=[N-])CCOCCOCCOCCC(=O)O	606303243	NNNACCUYHDGKHF-UHFFFAOYSA-N	478.543	2.092	10	50	JECA	
COCCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	2357116	FQIZXQUXZRFKOW-DTQAZKPQSA-N	460.581	2.077	10	50	JECA	
O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@@H]1CCCO1	16266830	WDBFKIHNOOGUQN-BCUAHEQISA-N	492.557	2.356	10	50	JECA	
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCCN2CCOCC2)cc1	16115648	VPNOOTVXBIAFRK-PGMHBOJBSA-N	451.483	2.160	10	50	JECA	
CSCC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	217465326	KKHQMUOUNGXXQT-ZQAYVECASA-N	456.520	2.120	10	50	JECA	
CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccc(OC)cc4)CC3)c2)CC1	4003382	HIFUTHHRVZFRKX-UHFFFAOYSA-N	489.598	2.402	10	50	JECA	
C[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	15240118	RDAKYKIUVBXMMM-ROYATCLZSA-N	461.268	2.154	10	50	JECA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	13382134	PORMOFPWUQBXQL-UNOMPAQXSA-N	486.531	2.048	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)c3ccc(N(C)S(C)(=O)=O)cc3Cl)cc2)CC1	67603997	HBUBXAVVCINAJE-UHFFFAOYSA-N	450.992	2.418	10	50	JECA	
COc1ccc(N2CCN(CC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)CC2)cc1	20295023	HZBCYASHBPXXHD-UHFFFAOYSA-N	474.583	2.490	10	50	JECA	
CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCN(c5ccc(OC)cc5)CC4)n3)c(C)n2)CC1	36235772	VUVKOQKAOCKBDT-UHFFFAOYSA-N	490.612	2.012	10	50	JECA	
COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(OC)cc4F)ccc3=O)CC2)cc1	44893106	TUFZNNVLKHAJIU-UHFFFAOYSA-N	452.486	2.415	10	50	JECA	
COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O	2585347	NMBMSTRHMUTXCZ-HNDQUVLASA-N	460.581	2.441	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	650145	GFHGOVBFVRPIAC-WVWKGNOCSA-N	479.606	2.389	10	50	JECA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	16711792	YTPWHERXRHYSNC-VOSMRYOYSA-N	491.569	2.261	10	50	JECA	
COc1ccc(N2CCN(c3cc(N4CCN(S(C)(=O)=O)CC4)ccc3[N+](=O)[O-])CC2)cc1	4143476	DHTSDYROGPCVBH-UHFFFAOYSA-N	475.571	2.012	10	50	JECA	
CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])nnc2n1	8856157	FDWPJFXKEJZDPT-UHFFFAOYSA-N	461.508	2.421	10	50	JECA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)SC2=S)CC1	11582443	WORYSWBJNDEATC-SAPNQHFASA-N	491.591	2.365	10	50	JECA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S	32670922	OAXKZVQCIHCLFH-JQIJEIRASA-N	460.581	2.159	10	50	JECA	
CN(C)c1ccc(/C=C/CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1	11791165	BXAGFUIDJXGMCJ-VOTSOKGWSA-N	466.611	2.394	10	50	JECA	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	20111400	KFBRWTBVNHOJFE-UHFFFAOYSA-N	457.596	2.381	10	50	JECA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1	100725712	HTBUPUZVYWJAKT-WOJGMQOQSA-N	476.470	2.284	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(C)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450831	XMOQZMYDYWTCTR-IMEWXKHHSA-N	479.606	2.215	10	50	JECA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)Nc3ccc(Cl)cc3)CC2)cc1	9096678	HUQQETTXELJOCC-OAQYLSRUSA-N	485.972	2.420	10	50	JECA	
CN1CCc2cc(CNC3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)ccc21	12208575	FTFBYLYKMXCYIP-UHFFFAOYSA-N	477.653	2.500	10	50	JECA	
CCC(=O)N1CCN(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1	19770785	JIQFITKJGIUWHH-RELWKKBWSA-N	476.537	2.373	10	50	JECA	
COc1cccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)c1O	199301583	ZDTPNHYHLHYZLW-GOSISDBHSA-N	451.523	2.498	10	50	JECA	
COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1	12038724	XMAAEGHWVIRMBL-KRWDZBQOSA-N	451.527	2.307	10	50	JECA	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(I)o1	1211500	DPPWRHMRFVOYFV-UXBLZVDNSA-N	452.160	2.279	10	50	JECA	
CCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)ccc1OC	14732554	RUMVYJKYUJZZFZ-SDHOMARFSA-N	494.636	2.311	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCOCC3)nc12	16247150	GWFKANFOYAURQC-YSKWHIJTSA-N	472.592	2.220	10	50	JECA	
O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@H]1CCCO1	16266835	WDBFKIHNOOGUQN-LELXDKESSA-N	492.557	2.356	10	50	JECA	
COC(=O)C[C@@H](c1cnn(C)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413272	UILKFFFGECYTGO-NRFANRHFSA-N	482.537	2.105	10	50	JECA	
O=C(C1CC1)N1CCN(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1	100478145	HQBWJQAJBRUGND-PTGBLXJZSA-N	488.548	2.373	10	50	JECA	
COCCCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C(C(=O)OC)=C1C	32192937	IOVUNPXCGSXPBX-XSFVSMFZSA-N	474.535	2.467	10	50	JECA	
COc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)CC2)cc1	2853566	QMOKDGQSYWUDPW-OAQYLSRUSA-N	457.552	2.032	10	50	JECA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1	888104844	OWZUHIVCRUAPHN-MRXNPFEDSA-N	476.558	2.268	10	50	JECA	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CCN(C)CC4)cc3)C2)cc1	72436824	JAQXYLWGZISRBW-OAQYLSRUSA-N	486.638	2.164	10	50	JECA	
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1	2949051	OGOZMPJSZWYVQQ-UHFFFAOYSA-N	481.349	2.440	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)CC1	72436826	QGNCERDFCWWGNP-UHFFFAOYSA-N	470.639	2.297	10	50	JECA	
O=C1/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	13124832	UDFDCNJUEKECJH-FOWTUZBSSA-N	472.548	2.110	10	50	JECA	
COCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	2290180	QEGNLOFZSZBXLJ-MFUVWIPLSA-N	474.608	2.464	10	50	JECA	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)CC2)cc1	783895	OPUKDSBAPWGWQF-UHFFFAOYSA-N	473.595	2.453	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2797903	JYWCHZIFXMCZBE-PRWBYUBPSA-N	465.579	2.081	10	50	JECA	
CCC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	169306046	RLSPUGROUIKIDX-FIXDAVPBSA-N	454.479	2.483	10	50	JECA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)Cc2ccccc2)CC1	15930204	YPFQMGZOLZQYSN-PTGBLXJZSA-N	476.537	2.178	10	50	JECA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccccc3Cl)CC2)cc1	9096666	WMEISEJQFGTPQY-OAQYLSRUSA-N	470.957	2.028	10	50	JECA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(=O)c1ccco1	1118856	FDGZBRULGVFFMH-UHFFFAOYSA-N	496.213	2.252	10	50	JECA	
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O	241316685	LTZURHXIERGGEE-TUNNFDKTSA-N	462.616	2.043	10	50	JECA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1	1154820	ZLBSYGLDHNFFTF-ZCQLHAAUSA-N	472.592	2.220	10	50	JECA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4O)N[C@](CCSC)(C(=O)O)[C@@H]3C2=O)cc1	230007290	QLAXUAXBXIZJAY-LYXWCMDISA-N	486.546	2.436	10	50	JECA	
COC(=O)c1cc(OC)c(OC)c(OC)c1N/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	100091123	ICGIPDVGXSJCQO-PTNGSMBKSA-N	469.450	2.073	10	50	JECA	
CCOc1cccc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1O	14885842	HNJITDKICGCOKE-UHFFFAOYSA-N	465.554	2.178	10	50	JECA	
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCc1ccc(S(N)(=O)=O)cc1	100163435	MBOZXEWCRTXFRV-XMHGGMMESA-N	457.512	2.461	10	50	JECA	
C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	247974822	URWVCMIOFGTMFO-WOYCLPQFSA-N	459.296	2.444	10	50	JECA	
CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	1875256587	GWQNMFWCEHPYLN-UHFFFAOYSA-N	487.622	2.496	10	50	JECA	
Cc1cc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c(C)n1-c1ccc2c(c1)OCCO2	2325728299	XFYNKUMBEUKFEB-UHFFFAOYSA-N	477.521	2.161	10	50	JECA	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1	16974764	BJKUTXRWWBOIDU-GHXNOFRVSA-N	451.176	2.366	10	50	JECA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2cccc(F)c2)CC1	100149245	VFEDWYDRKQFYJW-CJLVFECKSA-N	480.500	2.388	10	50	JECA	
COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCOCC1	10113635	UVSMOAJFOXVBIM-UHFFFAOYSA-N	459.568	2.246	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	648890	JGGZYCRBYUTMDD-WLJFKGHSSA-N	479.606	2.389	10	50	JECA	
CCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	19929183	OPSIDNBVSPSIRG-VKAVYKQESA-N	473.624	2.358	10	50	JECA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1	9380085	YOPDQZBOZKKOJA-JXAWBTAJSA-N	487.651	2.383	10	50	JECA	
CCc1c2c(cc(=O)n1NC(=O)c1cc(OC)cc(OC)c1)N[N@@H+](c1nc3ccccc3s1)C2=O	669638694	JXFARAAOKFYEGZ-UHFFFAOYSA-O	492.537	2.119	10	50	JECA	
COc1ccc(N2CCN(C(=O)Cn3ccn4nc(-c5ccccc5)c(CO)c4c3=O)CC2)cc1	169752540	GOMIXCGGCQQILJ-UHFFFAOYSA-N	473.533	2.013	10	50	JECA	
CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	1176912	ZJJYLYDCTSCLSL-UHFFFAOYSA-N	460.293	2.297	10	50	JECA	
COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(C(C)C)C4=O)[C@@H]3C2)cc1	245326464	KPUCPTUDQNDECI-SQJMNOBHSA-N	493.520	2.328	10	50	JECA	
O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	230466370	QGNHYYMUIXNAOY-KRWDZBQOSA-N	489.484	2.421	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)CC1	72434147	HGFCYYKKSQDHAK-UHFFFAOYSA-N	488.629	2.436	10	50	JECA	
O=c1/c(=C/c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)sc2nc3ccccc3n12	9010471	XLKOUJGIRCXZKS-HMAPJEAMSA-N	493.545	2.038	10	50	JECA	
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=S)NCC)CC1	100163469	NANAAWVYGZFVNR-KNTRCKAVSA-N	473.603	2.083	10	50	JECA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(Cl)cc3)CC2)cc1	9096659	RLDVSSMBQWFWDI-NRFANRHFSA-N	470.957	2.028	10	50	JECA	
COc1ccccc1C(=O)NN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S	1786676	YHGKQZQXXJXQFL-MSUUIHNZSA-N	469.500	2.043	10	50	JECA	
COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21	13425240	BWVSHXWQNQYBSP-DEDYPNTBSA-N	460.490	2.066	10	50	JECA	
COCCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	1821975	HJWNBTFZVHNVSF-LUYJPIOASA-N	460.581	2.441	10	50	JECA	
COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1	12038721	XMAAEGHWVIRMBL-QGZVFWFLSA-N	451.527	2.307	10	50	JECA	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@H](c4ccc(C)cc4)C4=C3COC4=O)CC2)cc1	169757975	UVJSDSYSEPMWOH-XMMPIXPASA-N	476.533	2.230	10	50	JECA	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cnn2cccnc12	263588210	QKSKDDULQNAHCX-MRXNPFEDSA-N	464.478	2.254	10	50	JECA	
COc1ccc(N2CCN(C(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1	2888749	YFMCONOLQTXIOG-UHFFFAOYSA-N	451.976	2.459	10	50	JECA	
COCCCNC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21	16182949	RLEKCSQOKFAAPW-UNOMPAQXSA-N	464.478	2.049	10	50	JECA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	16035303	IVTPAJJRGJJSSR-SAPNQHFASA-N	474.608	2.467	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCN(C)CC3)nc12	13424043	OBFGDSPJHFKSMP-OKSBFYSISA-N	485.635	2.135	10	50	JECA	
CCC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	245236342	RLSPUGROUIKIDX-ZSTWQFLISA-N	454.479	2.483	10	50	JECA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O	15837698	HHTHESCEGWRIED-WUXMJOGZSA-N	480.214	2.377	10	50	JECA	
COc1ccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	20249054	XOSCILNESHYIGT-UHFFFAOYSA-N	476.624	2.235	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)CC1	72434246	VEGKVUWQVZNOEF-LJQANCHMSA-N	462.641	2.217	10	50	JECA	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CCOCC4)cc3)C2)cc1	72441787	MYFIGSKXMFLVQQ-FQEVSTJZSA-N	473.595	2.249	10	50	JECA	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CCN(C)CC4)cc3)C2)cc1	72436825	JAQXYLWGZISRBW-NRFANRHFSA-N	486.638	2.164	10	50	JECA	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	2979021	QRYPUIFXYWSUEW-MDWZMJQESA-N	490.266	2.274	10	50	JECA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc(OC)c1OC	19792248	FBIGYENJSZQADL-GHRIWEEISA-N	465.597	2.078	10	50	JECA	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	3870415	WMBWREPUVVBILR-RXVVDRJESA-N	458.375	2.233	10	50	JECA	biogenic,in-vitro
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1	2966792	DHMIPMSOHOMZAJ-UHFFFAOYSA-N	495.307	2.365	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	13427236	LTYNPCKLJDQZGU-BXLLULHASA-N	488.591	2.292	10	50	JECA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)Nc3ccc(Cl)cc3)CC2)cc1	9096679	HUQQETTXELJOCC-NRFANRHFSA-N	485.972	2.420	10	50	JECA	
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O	241316686	LTZURHXIERGGEE-VWPQPMDRSA-N	462.616	2.043	10	50	JECA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4ncn(C)n4)c4ccccc34)[C@@H]21	888090602	KNKSNZSTOMESPO-XMMPIXPASA-N	455.522	2.233	10	50	JECA	
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C	12298777	FSNFAGKRJAHHDA-QHCPKHFHSA-N	450.583	2.311	10	50	JECA	
O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S	2302077	ZQBWQDOEIBAZOP-YPKPFQOOSA-N	485.337	2.317	10	50	JECA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N[C@@H]4CCS(=O)(=O)C4)c4ccccc34)[C@H]21	888090585	JWSUVTLBTORYQW-NSYGIPOTSA-N	492.601	2.482	10	50	JECA	
COc1c(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(CCN(C)C(C)=O)cc2c1OCO2	2049251957	XHLNFGQJSROEDP-UHFFFAOYSA-N	479.489	2.420	10	50	JECA	biogenic
COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)N=C(O)N=C4O)[C@H]3C2)cc1	245324913	CGKBPJJOOSSWKR-GOSISDBHSA-N	451.439	2.252	10	50	JECA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(N)=O)c4ccccc43)SC2=S)cc1OC	19878997	HYHZJKPEOCYWFS-VXPUYCOJSA-N	483.571	2.350	10	50	JECA	
COC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413273	UILKFFFGECYTGO-OAQYLSRUSA-N	482.537	2.105	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCCN3CCOCC3)nc12	20266263	SVVAUQIGPKIZSD-LGMDPLHJSA-N	473.624	2.357	10	50	JECA	
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1	2949645	SULOFGGRKMOYDI-UHFFFAOYSA-N	465.281	2.275	10	50	JECA	
O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1ccc(F)cc1	13810079	IGFFWTFBNLRZCI-VXPUYCOJSA-N	466.494	2.484	10	50	JECA	
CN1C(=O)C(=Cc2cc(Br)c(O)c(I)c2)C(=O)N(C)C1=O	1206913	HJJZWKBMHNJPGE-UHFFFAOYSA-N	465.041	2.193	10	50	JECA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2ccc(F)cc2)CC1	100149250	SQVJWCWLTFSAAN-CJLVFECKSA-N	480.500	2.388	10	50	JECA	
O=C(O)CN1C(=O)/C(=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)c2ccccc21	1811473	QGLHZICYIJSLGU-BQASMSSTSA-N	468.512	2.385	10	50	JECA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	16711795	YTPWHERXRHYSNC-FGGAIWKESA-N	491.569	2.261	10	50	JECA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4O)N[C@](CCSC)(C(=O)O)[C@@H]3C2=O)cc1	230007275	XFHSYDWHPZOBMB-XHOYROJHSA-N	486.546	2.436	10	50	JECA	
COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cccc(OC)c3O)CC2)C1=O	14532626	KREVXEKIAWMQEG-UHFFFAOYSA-N	481.549	2.415	10	50	JECA	
O=C1/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1	19706935	FMTYJJKDCLBIKC-MNDPQUGUSA-N	499.662	2.343	10	50	JECA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	2507298	LTYNPCKLJDQZGU-SHLZMMBASA-N	488.591	2.292	10	50	JECA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NCCN1CCN(C(=O)c2ccccc2)CC1	100149252	CXXFPNWTAIRYNF-XLNRJJMWSA-N	462.510	2.249	10	50	JECA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	2950146	MXVLHTNKNXOFFK-UHFFFAOYSA-N	495.307	2.283	10	50	JECA	
CCOC(=O)CN1C(=O)[C@@]2(OC(c3ccc(O)cc3)=NN2C(C)=O)c2cc(Br)ccc21	12413326	ZPIYPSJCPSCXEF-NRFANRHFSA-N	488.294	2.458	10	50	JECA	
CCOc1ccc(N2CN=c3s/c(=C\c4cc(OC)c(OC)cc4[N+](=O)[O-])c(=O)n3C2)cc1	1183526	KJGFUVLCCMTQTR-JMIUGGIZSA-N	470.507	2.118	10	50	JECA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1	1154818	ZLBSYGLDHNFFTF-QJISPJEISA-N	472.592	2.220	10	50	JECA	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C(=O)NC1=S	1125135	WMOHGPAQKLECMT-OVCLIPMQSA-N	475.368	2.283	10	50	JECA	
O=C(O)CC[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	2451237	HABIBCXBVWETKD-ASGQQMQCSA-N	471.310	2.291	10	50	JECA	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(N2CCN(C)CC2)cc1	65364387	CWDBCFJIPNTBSO-UHFFFAOYSA-N	472.611	2.162	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	650148	GFHGOVBFVRPIAC-IMEWXKHHSA-N	479.606	2.389	10	50	JECA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1OC	671101	IZQXONJBXYOPQD-UHFFFAOYSA-N	455.492	2.026	10	50	JECA	
COc1ccc2c3c(n(NC(=O)CCCN4CCOCC4)c(=O)c2c1OC)-c1ccccc1C3=O	824519477	NIYSKSMUPOPNKF-UHFFFAOYSA-N	477.517	2.413	10	50	JECA	
COC(=O)Cn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2cc(Br)ccc21	1134442	ADQJWADLIDAAIH-UHFFFAOYSA-N	450.314	2.176	10	50	JECA	
COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cc(OC)ccc2O)CC3)cc1	14887796	MHRSXVGZPXMBSQ-UHFFFAOYSA-N	451.527	2.032	10	50	JECA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCN1CCCC1=O	888103858	FOZXWPOUKXSGPF-UHFFFAOYSA-N	455.518	2.313	10	50	JECA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N[C@H]1CCS(=O)(=O)C1	888104839	OWZUHIVCRUAPHN-INIZCTEOSA-N	476.558	2.268	10	50	JECA	
CN1C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O	2999403	AMVUMBITDASCRP-UHFFFAOYSA-N	465.451	2.156	10	50	JECA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc(OC)c1OC	1217846	MEZDANVQBNYKOM-FOWTUZBSSA-N	452.554	2.163	10	50	JECA	
O=C(Cn1cc(/C=C2/C(=O)N=C(O)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@H]1CCCO1	17179686	DGZWSUZGKURVNN-LELXDKESSA-N	476.489	2.396	10	50	JECA	
CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2950257	LFNYYZKMPNDLRQ-UHFFFAOYSA-N	461.408	2.351	10	50	JECA	
COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)N(C)C(=O)N=C4O)[C@@H]3C2)cc1	227049683	IRUXAIBRSDFDEW-WMZHIEFXSA-N	465.466	2.390	10	50	JECA	
COc1ccc(N2CCN(C(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)CC2)cc1	1129973	BHTKYMDITGNRDK-UHFFFAOYSA-N	462.528	2.027	10	50	JECA	
CCOc1ccc(N2CN=c3s/c(=C/c4ccc(I)o4)c(=O)n3C2)cc1	8927648	QYSPTCIAFAKEFH-OQLLNIDSSA-N	481.315	2.390	10	50	JECA	
CCC1(CC)C(=O)N2N(C1=O)[C@@]1(OC)C=C[C@]23[C@@H]2Cc4ccc(OC)c5c4[C@]3(CCN2C)[C@H]1O5	1857795679	MTTIFRISHLCZLH-QRPZYIFSSA-N	465.550	2.011	10	50	JECA	
COc1cccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1O	14993986	CWPHIHCQPHKUIL-UHFFFAOYSA-N	453.518	2.091	10	50	JECA	
CC(=O)OC[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	33358911	NXSDPOSAOAWHFZ-ZIQFBCGOSA-N	475.669	2.181	10	50	JECA	
C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	15276000	URWVCMIOFGTMFO-WCLQXYBISA-N	459.296	2.444	10	50	JECA	
O=C(Cn1cc(/C=C2/C(=O)N=C(O)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@@H]1CCCO1	17179683	DGZWSUZGKURVNN-BCUAHEQISA-N	476.489	2.396	10	50	JECA	
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1	55560074	SXYUSNJQYPAVAP-UHFFFAOYSA-N	488.592	2.121	10	50	JECA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccc(Cl)cc3)CC2)cc1	9096658	RLDVSSMBQWFWDI-OAQYLSRUSA-N	470.957	2.028	10	50	JECA	
C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	169691719	URWVCMIOFGTMFO-LHUKNYEISA-N	459.296	2.444	10	50	JECA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	9373048	AQQOWWPJLPSZNX-GHRIWEEISA-N	474.608	2.467	10	50	JECA	
COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CSC[C@H]3C(=O)O)C2=O)cc1	1772059	RISNCOZLFRTGHL-JGWKKKPCSA-N	466.562	2.051	10	50	JECA	
COCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	12436438	QEGNLOFZSZBXLJ-PGICLHPDSA-N	474.608	2.464	10	50	JECA	
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1	16156280	AXZDWQMSNSOZHK-PDGQHHTCSA-N	487.335	2.349	10	50	JECA	
CSCC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	239331274	KKHQMUOUNGXXQT-XWQURZDVSA-N	456.520	2.120	10	50	JECA	
O=C(O)c1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc(S(=O)(=O)O)cc1	100048501	KPIQXPLWZCDIHI-ISLYRVAYSA-N	468.425	2.185	10	50	JECA	endogenous,world
O=C(NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2)C1CCOCC1	20998192	XFQLWTDYSDHNCV-UHFFFAOYSA-N	452.603	2.022	10	50	JECA	
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C	12298778	FSNFAGKRJAHHDA-HSZRJFAPSA-N	450.583	2.311	10	50	JECA	
O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217818860	KVRDCKVJPNENMM-KRWDZBQOSA-N	489.484	2.421	10	50	JECA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12	13427234	LTYNPCKLJDQZGU-BHPHJWIOSA-N	488.591	2.292	10	50	JECA	
COC(=O)C[C@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1cnn2cccnc12	409414194	RAZIMKZTTQNJNR-INIZCTEOSA-N	464.478	2.254	10	50	JECA	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	3870413	WMBWREPUVVBILR-NQIIRXRSSA-N	458.375	2.233	10	50	JECA	biogenic,in-vivo
COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	13427405	NMBMSTRHMUTXCZ-VQCBNXJZSA-N	460.581	2.441	10	50	JECA	
O=C1CN(Cc2cc([N+](=O)[O-])c(N3CCOCC3)c([N+](=O)[O-])c2N2CCOCC2)c2ccccc2N1	16134263	ZZQPYZUFDMZAOV-UHFFFAOYSA-N	498.496	2.135	10	50	JECA	
COCCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	33933376	HJWNBTFZVHNVSF-DSQDWWTGSA-N	460.581	2.441	10	50	JECA	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@H](c4ccc(C)cc4)C4=C3COC4=O)CC2)cc1	169757976	UVJSDSYSEPMWOH-DEOSSOPVSA-N	476.533	2.230	10	50	JECA	
CSCC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	239331273	KKHQMUOUNGXXQT-KCESLBEFSA-N	456.520	2.120	10	50	JECA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	43756667	XKEPLSLKPBYNAE-FJWZAKCXSA-N	493.585	2.491	10	50	JECA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cnn(CC)c4)c(=O)n32)cc1	2800026	PLNSVUUWOUDUFE-IMEWXKHHSA-N	479.606	2.471	10	50	JECA	
O=C1/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2995606	FEPUETDKRKKECF-IZCBMXNHSA-N	490.632	2.073	10	50	JECA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	2987373	KQTRRXAJCLGCNA-UHFFFAOYSA-N	455.423	2.495	10	50	JECA	
COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1	32669157	YMSLEMXVOLZCLB-OQLLNIDSSA-N	454.391	2.452	10	50	JECA	
COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CSC[C@@H]3C(=O)O)C2=O)cc1	1772062	RISNCOZLFRTGHL-SJWLEHQBSA-N	466.562	2.051	10	50	JECA	
CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C	20602310	LJFOFUZRXQVZLL-IMEWXKHHSA-N	479.606	2.307	10	50	JECA	
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c(C(=O)O)cc1OC	1216932	BPZOEGYBUGVRCE-CYBMUJFWSA-N	454.435	2.429	10	50	JECA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	648888	JGGZYCRBYUTMDD-VLOXRPPESA-N	479.606	2.389	10	50	JECA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)CC2)cc1	2853567	QMOKDGQSYWUDPW-NRFANRHFSA-N	457.552	2.032	10	50	JECA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc(OC)c1OC	8757390	QVPQOQHFYJCXSN-FOWTUZBSSA-N	454.570	2.409	10	50	JECA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCOC)C2=O)CC1	28629656	OJLXGIJQGXOBBQ-OBGWFSINSA-N	487.651	2.383	10	50	JECA	
CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)sc(C(N)=O)c1C	20168051	KEDBZNDQAWOVDI-UHFFFAOYSA-N	460.556	2.101	10	50	JECA	
COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1O	36046676	LZHVINLOKNQDCA-SDQBBNPISA-N	486.384	2.305	10	50	JECA	
COc1c(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(CCN(C)C(C)=O)cc2c1OCO2	2049246201	CTNCPPCSUYJRJE-UHFFFAOYSA-N	465.462	2.111	10	50	JECA	biogenic
O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2	2273073	BZCOTERONJMWMG-YVLHZVERSA-N	482.543	2.229	10	50	JECA	
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1	12562263	XKTAASHQHVEQLB-VBKFSLOCSA-N	484.441	2.489	10	50	JECA	
O=C1/C(=C\c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2	33436651	BZCOTERONJMWMG-LICLKQGHSA-N	482.543	2.229	10	50	JECA	
COCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	2388460	QEGNLOFZSZBXLJ-IGIWSDCRSA-N	474.608	2.464	10	50	JECA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	9246633	QKKTVXFWRKJKRY-YJADQXIJSA-N	491.569	2.400	10	50	JECA	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CCOCC4)cc3)C2)cc1	72441789	MYFIGSKXMFLVQQ-HXUWFJFHSA-N	473.595	2.249	10	50	JECA	
O=C(O)CC[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	2451240	HABIBCXBVWETKD-NPAAXYOMSA-N	471.310	2.291	10	50	JECA	
CCC1(CC)C(=O)N2N(C1=O)[C@@]1(OC)C=C[C@]23[C@@H]2Cc4ccc(OC)c5c4[C@]3(CCN2C)[C@@H]1O5	1857795678	MTTIFRISHLCZLH-FCIPQBSFSA-N	465.550	2.011	10	50	JECA	
CSCC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	13452398	KKHQMUOUNGXXQT-LVBDUCALSA-N	456.520	2.120	10	50	JECA	
COCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	8779053	PBNWCHYEFCXTMP-VBKFSLOCSA-N	460.581	2.077	10	50	JECA	
COCCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	1824448	PBNWCHYEFCXTMP-FOWTUZBSSA-N	460.581	2.077	10	50	JECA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N[C@H]4CCS(=O)(=O)C4)c4ccccc34)[C@H]21	888090584	JWSUVTLBTORYQW-GKVSMKOHSA-N	492.601	2.482	10	50	JECA	
CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C	20602309	LJFOFUZRXQVZLL-WVWKGNOCSA-N	479.606	2.307	10	50	JECA	
COc1ccc(N2CCN(C(=S)NC(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1	8904584	WBGPWSZAUXBUTQ-UHFFFAOYSA-N	458.496	2.212	10	50	JECA	
O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	230466405	QGNHYYMUIXNAOY-QGZVFWFLSA-N	489.484	2.421	10	50	JECA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N[C@H]4CCS(=O)(=O)C4)c4ccccc34)[C@@H]21	888090586	JWSUVTLBTORYQW-SSOJOUAXSA-N	492.601	2.482	10	50	JECA	
COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCC1	10113428	NJRSOWFTFKGCAD-UHFFFAOYSA-N	459.568	2.246	10	50	JECA	
COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1	66165854	PMTIWRPLQBVEMR-UHFFFAOYSA-N	488.592	2.295	10	50	JECA	in-vitro
CN1CCN(Cc2cc(I)cc(I)c2O)CC1	23281826	GBJDDVJUUXLNCT-UHFFFAOYSA-N	458.081	2.349	10	50	JECA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	9246635	QKKTVXFWRKJKRY-XOYGFPHKSA-N	491.569	2.400	10	50	JECA	
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cnn2cccnc12	263588209	QKSKDDULQNAHCX-INIZCTEOSA-N	464.478	2.254	10	50	JECA	
O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S	8872592	IQCIMQHGXYLYBP-PEZBUJJGSA-N	488.591	2.377	10	50	JECA	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	3991731	IIZQAPDECJYKDK-UHFFFAOYSA-N	472.500	2.400	10	50	JECA	
C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	247974819	URWVCMIOFGTMFO-OPOADAIRSA-N	459.296	2.444	10	50	JECA	
CCC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	245236341	RLSPUGROUIKIDX-KTIHBUSBSA-N	454.479	2.483	10	50	JECA	
COc1cccc([C@@H]2N[C@](Cc3c[nH]cn3)(C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1O	247946732	ZXWDWYSITBIUGA-FVJVTNMWSA-N	496.907	2.294	10	50	JECA	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1	631592	SPNRZDJHPPYEDJ-UHFFFAOYSA-N	474.565	2.391	10	50	JECA	
COc1c(O)c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	238900852	KKTNUFPLDSDJOK-BZTQBWJGSA-N	627.090	2.360	10	50	JECA	
CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)CC1	72436845	LFZJXMWFUJVFFO-UHFFFAOYSA-N	488.629	2.436	10	50	JECA	
COCCCNC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21	16266198	OINHXNCZTBBFKZ-UNOMPAQXSA-N	480.546	2.214	10	50	JECA	
COc1c(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c(CCN(C)C(C)=O)cc2c1OCO2	2049450324	VJCKSBVJVFUKAP-UHFFFAOYSA-N	497.479	2.246	10	50	JECA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	409066390	ALLOHYGHPQUOET-UHFFFAOYSA-N	475.251	2.484	10	50	JECA	
CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cn1	15856600	OROGAYNUYVIIBA-SDQBBNPISA-N	466.260	2.470	10	50	JECA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cnn(CC)c4)c(=O)n32)cc1	2800024	PLNSVUUWOUDUFE-WVWKGNOCSA-N	479.606	2.471	10	50	JECA