smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	1836412	WQGOECYWEXBUTC-VXPUYCOJSA-N	465.556	3.438	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	13715018	GVFLPCPVWUJVGW-IBGZPJMESA-N	459.886	3.397	30	50	JGEA	
O=C(C#Cc1ccccc1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1	12151677	QJYGJSHLJRMOBI-NDEPHWFRSA-N	498.608	3.423	30	50	JGEA	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	225750819	YCVXBBKFPLJMEB-YIYPIFLZSA-N	487.324	3.500	30	50	JGEA	
COc1ccc(CC/N=C(/S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	13014943	DALNNBASMHYZHN-UHFFFAOYSA-N	454.017	3.183	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccccn1	13153004	VLBJVBYTTSZLHB-LPTQZCDUSA-N	450.491	3.389	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	35898290	WODLHXOBZNBHGL-QPJICYPMSA-N	471.550	3.278	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1	8425822	BKJVLZYRJLLFER-BTZCDPCDSA-N	460.555	3.363	30	50	JGEA	
C=C(C)CN1CCN(S(=O)(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2C)CC1	36057480	VWNWRGMASWSZFK-UHFFFAOYSA-N	491.679	3.319	30	50	JGEA	
N#CCN1C(=O)[C@@]2(Nc3ccccc3-c3nc(=O)c(-c4ccc(F)cc4)nn32)c2ccccc21	952963797	KWDPQUNAOPNHJU-RUZDIDTESA-N	450.433	3.108	30	50	JGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(Br)c1	19880084	ACFQFIVZXSGQFW-LJQANCHMSA-N	473.323	3.318	30	50	JGEA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)nc(OC)n1	100822777	IVUZIHDKXRAVLS-SEYXRHQNSA-N	454.508	3.412	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8779418	RIVVCANGGJWFKH-NRFANRHFSA-N	456.926	3.259	30	50	JGEA	
CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14744384	WPOVLYSSFNFATQ-UHFFFAOYSA-N	474.605	3.065	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8779425	IFSVTLYIXKTIKL-HSZRJFAPSA-N	450.535	3.304	30	50	JGEA	
Fc1ccc(Nc2nc(N/N=C/c3c[nH]nc3-c3ccccc3)nc(N3CCOCC3)n2)cc1	8809509	HOKWWBOEEHCTHP-CVKSISIWSA-N	459.489	3.427	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	15319364	GTAAQHYWQCKRKT-XTOGBABISA-N	461.587	3.335	30	50	JGEA	
COc1ccc(N2CCN(C(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)CC2)cc1	101471664	LMBVDOQRIQXJNJ-UHFFFAOYSA-N	469.545	3.251	30	50	JGEA	
C=[S@](=O)(OCC1(COS(=O)(=O)c2ccc(C)cc2)CC(OC)(OC)C1)c1ccc(C)cc1	575447662	IZGCTPWWWMDYNI-HKBQPEDESA-N	482.620	3.485	30	50	JGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc1	2766053	YOKLBOWVAIXFLC-FSJBWODESA-N	455.492	3.111	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(=O)OC	9261223	AJWKEJBCZOJCFX-UHFFFAOYSA-N	483.525	3.051	30	50	JGEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1cccc3nccnc13)CC2	20271643	MTOHGRXIYDXHPJ-FTJBHMTQSA-N	486.572	3.192	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(-c4ccco4)no3)C(=O)[C@@]12C	253414893	YZAJPHUSPFAAHX-JHSVMATKSA-N	491.456	3.001	30	50	JGEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533145	BKULYGKWNYMZML-OBCMOJATSA-N	490.597	3.117	30	50	JGEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1832068	CQZYCMNDSNQYSG-FCKOQQNDSA-N	488.565	3.198	30	50	JGEA	
NC(=O)c1ccccc1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	102299985	ZBNMKIWFOPKOGJ-LDSODUJTSA-N	468.465	3.104	30	50	JGEA	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO	3931014	OXPLANUPKBHPMS-ZXBNPROVSA-N	470.606	3.497	30	50	JGEA	in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	19800476	UNWZRQMAYPRWKL-XOYGFPHKSA-N	494.544	3.121	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	35877319	IILJPGZHKBFMEV-WHIIXXIBSA-N	465.502	3.278	30	50	JGEA	
CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	2526279	YMIOGYMVKNEIPY-NRFANRHFSA-N	480.517	3.316	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OC(C)C	8926895	KULCGQLWHGXKES-XMMPIXPASA-N	479.577	3.478	30	50	JGEA	
COc1ccccc1OCCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253414147	WPJUCSUJHCXPDD-LZNHGYHVSA-N	493.512	3.246	30	50	JGEA	biogenic
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533649	PDHOCZMPAGFXIP-ALIBIPSKSA-N	488.625	3.477	30	50	JGEA	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	16247520	AOWZZVAFWRTGCT-RUZDIDTESA-N	492.572	3.479	30	50	JGEA	
COc1ccccc1[C@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCN1CCOCC1	20168343	MMBZUTBSVRGWGB-QHCPKHFHSA-N	450.535	3.223	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccncc1	20192986	PZSVPPMIRGGJRT-QHCPKHFHSA-N	459.550	3.496	30	50	JGEA	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	9113190	YEQCTOWPXVDKTF-LPYMAVHISA-N	454.878	3.459	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20562102	IKVKCCJSKVHMFR-DRWCTHJISA-N	487.549	3.279	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I	2057127	QTMRGZMTWITKFX-GOSISDBHSA-N	467.303	3.449	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1	9907473	PHNSTJUQBOAOMY-QGZVFWFLSA-N	495.605	3.381	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1	20561404	CKSSBJZTFUVEOX-GNSUPJDDSA-N	471.550	3.278	30	50	JGEA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)C2(CCC2)C1	1875350379	KGNDBGMMERIVCV-INIZCTEOSA-N	498.399	3.163	30	50	JGEA	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)NC1=O	16115066	QSDFGMMXKGCQQS-BPGOPIFBSA-N	467.257	3.014	30	50	JGEA	
CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC	16382617	MELIBFBBHNHQIY-BZNIZROVSA-N	471.373	3.170	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1	19884901	XKLCQGSVJGQJEH-HXUWFJFHSA-N	489.341	3.499	30	50	JGEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	71782593	MTFKSLOHPZDIFF-MYKKPKGFSA-N	457.321	3.235	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(O)c2)cc1F	95346323	QTECXMUKOYAGID-OAQYLSRUSA-N	451.454	3.405	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)c(OC)c1	8817190	VTNACDIGHXSZJP-QFIPXVFZSA-N	454.523	3.161	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccs1	15911871	IJMPTDNFQANXPC-JAORQVBISA-N	482.583	3.043	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC)cc1	16699955	ZTTVPIPUEADZNH-GOOXQAOHSA-N	490.581	3.372	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccccc1C(F)(F)F)C2	14733590	HURCVOZJDNBGIS-SFHVURJKSA-N	461.532	3.123	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F	2880006	ZLGSYGYWHMIEKM-UHFFFAOYSA-N	457.506	3.446	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1c(OC)ccc3ccccc13)C2	14746264	XZRMGCDERKRKDI-HXUWFJFHSA-N	460.578	3.350	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	33782064	MGFBNJMQROFRIL-IIYZAJTGSA-N	487.549	3.279	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1	2806130	BCBCZNKTXUNTIB-VIZZQPHQSA-N	459.564	3.302	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	33834248	JCXBDSNHGBWWID-RBQRDFNRSA-N	471.550	3.278	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O	11965629	IZHPJEQCWAMWPL-HHHXNRCGSA-N	476.577	3.019	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	35877282	XJDWAWHFTQNWGF-YHBQJITHSA-N	459.564	3.302	30	50	JGEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Br)cc1	5295548	NKGMNTXQDHJQQS-WGARJPEWSA-N	481.354	3.265	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	8779414	MKELARCGVKVMGN-FQEVSTJZSA-N	451.479	3.470	30	50	JGEA	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(C)C	9426181	SEXSBGFPNSOKKX-SXKPWUIASA-N	463.625	3.399	30	50	JGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	20258940	NWAYBMGAUOHTIJ-UKRRQHHQSA-N	468.462	3.331	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCC([C@]3(CCC)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1	14886017	XCHBFIUQPDCHLY-NVQXNPDNSA-N	469.582	3.373	30	50	JGEA	
CC(C)c1cccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)c1	2325897309	UERCGXYMCARNJR-AREMUKBSSA-N	497.595	3.475	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	33834376	CKSSBJZTFUVEOX-RBQRDFNRSA-N	471.550	3.278	30	50	JGEA	
CS(=O)(=O)c1ccc([S@@](=O)CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])c1	6023476	WYIWBUQYCIGUFK-JGCGQSQUSA-N	484.511	3.250	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	25581244	HPOVGEUYVIVCCQ-YJADQXIJSA-N	492.528	3.029	30	50	JGEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4786904	OTXOXUMYXPLRDN-GJULWVSJSA-N	471.550	3.278	30	50	JGEA	
COc1ccc(N2CCN(C(=NS(=O)(=O)c3ccc(C)cc3)Nc3nc(C)cc(C)n3)CC2)cc1	13768649	PRRYOZOIGDWBLI-UHFFFAOYSA-N	494.621	3.389	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1)C2	14747038	HIQJRNVSQIVDMA-LJQANCHMSA-N	461.532	3.123	30	50	JGEA	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@@](C)(O)/C=C/[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	101194830	UKQNIEMKORIOQM-RPSWBRMKSA-N	451.607	3.167	30	50	JGEA	in-vitro
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1	239038747	DVQVKZAYPXBBLE-UPKQVVFYSA-N	471.550	3.276	30	50	JGEA	
CC1=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CC(C)C)N=C2C=C1	334158518	SRXLYIQVSJCVNN-NKLLFNTFSA-N	492.648	3.496	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	1153623	GFANTCMKWTZALI-HXUWFJFHSA-N	467.478	3.171	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccccc1OC	20275121	PFJSKDCRCWTMHX-UHFFFAOYSA-N	496.545	3.444	30	50	JGEA	
CN(C)/N=C(\C(=O)Nc1cccc([N+](=O)[O-])c1)[C@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21	102299731	GRVGPSVRMSDVRP-XILIPLESSA-N	487.472	3.257	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533143	BKULYGKWNYMZML-KRCXLNHCSA-N	490.597	3.117	30	50	JGEA	biogenic
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	16286362	WVWMAJVVHNAGCN-QRQCRPRQSA-N	465.506	3.448	30	50	JGEA	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	44306907	DXWHOKCXBGLTMQ-SFQAJKIESA-N	470.606	3.495	30	50	JGEA	endogenous,in-man
CCCCCCCCCCn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	102296222	ZFHCWWLVJWOMMO-UHFFFAOYSA-N	465.558	3.332	30	50	JGEA	
O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)c1ccc2c(c1)OCO2	20608306	DQUVUWNMQSXCDI-IFRROFPPSA-N	476.312	3.423	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533132	BFZQLSPWJPPRJJ-LJXAQPPASA-N	464.628	3.182	30	50	JGEA	biogenic
CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	43190616	CWZAHGNLAHRTNB-RGVLZGJSSA-N	453.305	3.328	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(Br)c1OC	1142906	BBFIPLNDLSRUMA-CNPYVQQSSA-N	491.367	3.417	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(OCCO)cc3)CC2)C1=O	12037592	LKRVRGRORGLTQZ-GDLZYMKVSA-N	489.616	3.216	30	50	JGEA	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1OC	8856887	FIMKXITXZOZJKY-LFVJCYFKSA-N	455.563	3.324	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl	8859415	LWIJLVAUBSLLKJ-OAQYLSRUSA-N	456.926	3.259	30	50	JGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	20258942	NWAYBMGAUOHTIJ-ZFWWWQNUSA-N	468.462	3.331	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1	20386725	RFFABSVRIIQNAI-JYYJXNPCSA-N	469.534	3.500	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(CC(=O)O)cc3)C(=O)[C@@]12C	828529993	SBQPQBGFGKMBEA-CTSWPSOHSA-N	477.469	3.308	30	50	JGEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@@]43C)[C@H]1CC[C@H]2O	252693365	CXHGWWJVUPMWKJ-PVTVXLGXSA-N	471.642	3.468	30	50	JGEA	biogenic
C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccccc4F)c(=O)n32)cc1OC	2811737	GWRQBYBQFPWDCO-CVGPFBNFSA-N	494.544	3.121	30	50	JGEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	17124889	NLHVWNCOYLOMGW-FQEVSTJZSA-N	479.470	3.025	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1	1848443861	WKLRZGYAAPJBIA-BAUFCQQUSA-N	467.562	3.041	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@]21[C@H]1CC[C@H]3C1	257356651	JNGPLVGYJWOSQP-BGCWUQKOSA-N	456.585	3.259	30	50	JGEA	
CN1C(=O)c2cccc3c(S(=O)(=O)ON4C(=O)c5cccc6cccc(c56)C4=O)ccc1c23	2866619	GESRGRXBNDQMHI-UHFFFAOYSA-N	458.451	3.500	30	50	JGEA	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3cccc(NC(C)=O)c3)NC2=O)cc1	15767612	UCLYDQVYBLSZEP-RXJBCPCZSA-N	467.551	3.384	30	50	JGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2	15934934	UUMQWWKNOLBOGO-NRFANRHFSA-N	459.414	3.497	30	50	JGEA	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)c(OCC#N)c(OC)c2)NC(=O)N1	16382682	VPEDMEZQIRVTEF-MRXNPFEDSA-N	452.305	3.331	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	19858546	QPMHNDBVAUWGJQ-PUCZYUMASA-N	483.542	3.396	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20190444	NDEIPTGPBLIWOR-DRWCTHJISA-N	489.590	3.310	30	50	JGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(OC)cc3)sc2c1	1891220	GMWDJAANYMYKJG-UHFFFAOYSA-N	479.605	3.468	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2775471	ZLACKYAEYGAASF-HXUWFJFHSA-N	458.467	3.117	30	50	JGEA	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1	5916575	WBGFUDPSHVKYGE-RWPZCVJISA-N	483.488	3.369	30	50	JGEA	
C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)c3cccc(OC)c3)n2CC1	11973170	RWPZDQFOMMOZGK-IBGZPJMESA-N	461.566	3.401	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@]21[C@H]1CC[C@H]3C1	257356654	JNGPLVGYJWOSQP-YUAQJKAESA-N	456.585	3.259	30	50	JGEA	
O=C(NCc1ccc(C#CC2CC2)cc1)NS(=O)(=O)c1ccccc1I	1875335561	UHMFDRJEBBRZDI-UHFFFAOYSA-N	480.327	3.241	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cccc(OCCO)c3)CC2)C1=O	12282578	CQCOYLVUMKJSRI-GDLZYMKVSA-N	489.616	3.216	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	15952207	LSOKXKYGLXOOMS-HSZRJFAPSA-N	466.534	3.004	30	50	JGEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	17124893	NLHVWNCOYLOMGW-HXUWFJFHSA-N	479.470	3.025	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1	22185116	PDXKVWDNEQBJJW-NRFANRHFSA-N	482.489	3.265	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	33695249	VKVWMLFDDZENDF-WHIIXXIBSA-N	487.574	3.325	30	50	JGEA	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1	2795093	BQVBELHRRMPXBA-PXLXIMEGSA-N	460.533	3.084	30	50	JGEA	
Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccc(C#N)cc3)c(=O)n(-c3ccccc3)c2n1	12445575	HTUGWRSUPBEECX-UHFFFAOYSA-N	479.540	3.402	30	50	JGEA	
COC(=O)COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br	12379301	CZLGAIBOTMFVDJ-FQEVSTJZSA-N	459.296	3.355	30	50	JGEA	
C[C@H](NC(=O)N1CCN(c2c(C#N)cnc3ccccc23)CC1)c1ccc(N2CCN(C)CC2)cc1	2325706807	HEQGPDAFPZSAGK-NRFANRHFSA-N	483.620	3.451	30	50	JGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8695047	DJSPULYEDNFYEM-QFIPXVFZSA-N	465.506	3.204	30	50	JGEA	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1	101223168	QMXOVOPWOVQJLE-RTPYTOBHSA-N	475.504	3.156	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	15952206	LSOKXKYGLXOOMS-QHCPKHFHSA-N	466.534	3.004	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1	26687562	PPYFYFSMUXPPET-ITICKHJUSA-N	452.557	3.035	30	50	JGEA	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	203638030	AOCUONXJBFMGKF-UHFFFAOYSA-N	451.394	3.159	30	50	JGEA	
CCOC(=O)[C@H](C#N)[C@@H](c1cc(Br)cc(Br)c1O)[C@H](C#N)C(=O)OCC	239432740	WGQYGTKKJRKZCG-DABQJJPHSA-N	488.132	3.407	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533851	SIRRXTGEADRPMY-PVJGNJBBSA-N	495.664	3.471	30	50	JGEA	biogenic
C=CCOc1cn(-c2ccccc2)nc1C(=O)N(C)C[C@H]1CCCCN1C(=O)[C@@H]1CCO[C@H]1C=C	1875294509	HLKPHQIQTLCQRH-ZLNRFVROSA-N	478.593	3.481	30	50	JGEA	
COc1ccc(/C(C)=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)cc1	5295048	KZYVAMUUWZBPNP-ZMFRSBBQSA-N	497.353	3.079	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492015	FITFJYXJRDHVFM-QQVUYFLGSA-N	494.632	3.365	30	50	JGEA	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc([N+](=O)[O-])cc3)NC2=O)cc1	15767489	LNMRHOVIZCGFEY-VQXFCIMOSA-N	455.496	3.334	30	50	JGEA	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCN(Cc4ccc(Cl)cc4)CC3)c2c1C#N	20502701	ITUVIPWCOYVKMR-JOCHJYFZSA-N	490.007	3.266	30	50	JGEA	
C=CCN(C(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1)[C@H]1CCS(=O)(=O)C1	12281981	ODSMKCSYLVQEDD-DEOSSOPVSA-N	492.601	3.177	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC	12320031	UGLSUCKRRFVCHF-MJWYBRSISA-N	457.523	3.268	30	50	JGEA	
C=CCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1	16225448	GZQJBAHBPCIIKI-UHFFFAOYSA-N	470.576	3.309	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F	20561897	YLTGYIUETPWPMK-ZKYUUJBMSA-N	459.514	3.409	30	50	JGEA	
COc1ccccc1CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253410413	NHQZANPOOWGFNT-WGKDYUSESA-N	463.486	3.367	30	50	JGEA	biogenic
CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC	16382623	MELIBFBBHNHQIY-BDJLRTHQSA-N	471.373	3.170	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20233933	NQWCKQXVYTVVOY-XMMPIXPASA-N	480.561	3.393	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccs1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	227249783	KRPQOPDMBHSFMP-ZGNKEGEESA-N	485.656	3.443	30	50	JGEA	
CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1	21983255	MREBEPTUUMTTIA-PCLIKHOPSA-N	457.962	3.226	30	50	JGEA	investigational
COc1ccc(CCN(C)CC(=O)N(C)[C@@](C)(C#N)c2ccc(OC)c(OC)c2)cc1OC	25560851	FYWWSGJTIMIHRV-VWLOTQADSA-N	455.555	3.093	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	33834273	ZIHPUMJJFHGKEO-YHBQJITHSA-N	457.523	3.270	30	50	JGEA	
C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	1501023494	UKQNIEMKORIOQM-HFZGEGEASA-N	451.607	3.167	30	50	JGEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c1	15885085	GHYBULTUBLSRSM-HXOBKFHXSA-N	481.501	3.232	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	33834269	VZPWBHZLDXJJGH-DYHNYNMBSA-N	457.523	3.270	30	50	JGEA	
C=C(C)Cn1c(CCCNC(=O)C(C)(C)C)n[nH]c1=Nc1cnn(Cc2ccc(F)cc2)c1	1875322706	BZWGBJYOIBWOGQ-UHFFFAOYSA-N	453.566	3.499	30	50	JGEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)NCc1cc(NC(C)=O)ccc1OC	12379588	PHWMYMZGXZTKLK-UHFFFAOYSA-N	481.578	3.419	30	50	JGEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NC1CCN(Cc3ccccc3)CC1)C2	14742847	VQUJKYSNMMCFJB-QHCPKHFHSA-N	479.694	3.370	30	50	JGEA	
C[C@@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533161	BUWAVRAWKGFIAX-SZISTRDSSA-N	476.614	3.023	30	50	JGEA	biogenic
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795549	XJPMWQWOASKCFU-LJQANCHMSA-N	473.576	3.207	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	35880476	MDYWTHSTWBMXGU-WHIIXXIBSA-N	457.523	3.270	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1	8913953	YPEONUBMSLVFMS-JOCHJYFZSA-N	452.507	3.342	30	50	JGEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	15885082	GHYBULTUBLSRSM-SBUREZEXSA-N	481.501	3.232	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	20561137	INXFHOLYOCHHAN-CYFNAFFESA-N	456.495	3.469	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8779124	DGOIQMRHIOKPBD-DEOSSOPVSA-N	480.561	3.393	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCC([C@@]3(CCC)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c1	14886025	XCHBFIUQPDCHLY-ATIYNZHBSA-N	469.582	3.373	30	50	JGEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O	827807	XWGTXWYDTUWMDJ-OAHLLOKOSA-N	450.292	3.012	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	8926818	RVUCVSQYHYLLMA-XMMPIXPASA-N	479.577	3.062	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	20190587	BCBCZNKTXUNTIB-CYFNAFFESA-N	459.564	3.302	30	50	JGEA	
CCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	255996415	QEJRGURBLQWEOU-VSKRKVRLSA-N	461.603	3.342	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N(C)CC13CC4CC(CC(C4)C1)C3)C2	14532024	UPAKMKLHGRGILQ-BSQOICDSSA-N	465.686	3.462	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	20561721	WODLHXOBZNBHGL-ZAOYMGCJSA-N	471.550	3.278	30	50	JGEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c2C#N)C1	20467874	WORBGXRWMAKPLS-LPHOPBHVSA-N	458.628	3.032	30	50	JGEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(Cc5cccc6cnccc56)CC4)cccc3C2=O)C(=O)N1	2325897004	MCSILUYMWKVEEV-MHZLTWQESA-N	492.579	3.260	30	50	JGEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1=O	14978687	WSCKBIXFZHMJFU-UHFFFAOYSA-N	462.594	3.146	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3c(C)noc3C)C(=O)[C@@]12C	253398964	CKZJMVXBEGEJOQ-WGKDYUSESA-N	480.517	3.396	30	50	JGEA	biogenic
C=C(C)[C@@H]1CC=C(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccs2)CC1	299772104	XWQRAFGONSDIIL-KNKQGSTJSA-N	469.611	3.361	30	50	JGEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	6393599	WBGUMDRKKYOTLY-HXUWFJFHSA-N	453.451	3.104	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1	8425824	BKJVLZYRJLLFER-HWYOBBEWSA-N	460.555	3.363	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	9123273	DYVHHNWCBGWTHT-JOCHJYFZSA-N	454.523	3.161	30	50	JGEA	
C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O	14992335	UJPQKEMLJOTJRO-LJQANCHMSA-N	450.583	3.130	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1	239402830	RFFABSVRIIQNAI-ZTHZXAOBSA-N	469.534	3.500	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccs1	16711613	RKLXORJKURWZAL-CURYZJDOSA-N	465.600	3.092	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc([N+](=O)[O-])c1	20193185	JKSQJDANYDWVOH-OAQYLSRUSA-N	467.478	3.244	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)[C@@]21C(C(=O)OC(C)(C)C)=C(N)Oc2ccc(Br)cc21	1050704	YKCFROVKTYTSQT-HSZRJFAPSA-N	489.366	3.364	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13122406	BMPGHOHXZIGGTD-JOCHJYFZSA-N	454.498	3.135	30	50	JGEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)N2CCOCC2)=C(C)NC2=C1C(=O)CCC2	1141905	NANWAWZUWMZPOX-HXUWFJFHSA-N	461.356	3.284	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	2678681	AJFVMCNJNBUCEW-CNSVBDKNSA-N	482.583	3.043	30	50	JGEA	
O=C(NC(=N\S(=O)(=O)C(F)(F)F)/N=C(\O)OCc1ccccc1)OCc1ccccc1	2511804	GLZHTZVKRCUQRB-UHFFFAOYSA-N	459.402	3.249	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	9359163	DYBCSNJBFBFRCF-DEOSSOPVSA-N	496.560	3.018	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)C1=O	12036225	BKSGOPSLOWFREL-VAVYLYDRSA-N	485.584	3.175	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	35898294	LMUCNWJGKZINKC-ZMGZOTOVSA-N	455.507	3.370	30	50	JGEA	
CC(C)c1cccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)c1	2325897310	UERCGXYMCARNJR-SANMLTNESA-N	497.595	3.475	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	253501592	LUJZZFFXIAUOSC-QAVRQNSASA-N	486.561	3.270	30	50	JGEA	
CCOc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(Cl)cc1	3613540	UNJQHQIWNFSPQE-TVSCDJBNSA-N	475.910	3.354	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccccn1	4013965	VLBJVBYTTSZLHB-IWMITWMQSA-N	450.491	3.389	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)cc1	16805459	XVWMTVUWSARLLY-QDUHJBTASA-N	496.610	3.051	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	245254878	DARMLEKYZGGPMD-PSELDJGJSA-N	450.498	3.336	30	50	JGEA	
COc1ccc([C@H](CNS(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)N(C)C)cc1OC	1857799546	JMWJWEDHQJTSBY-IBGZPJMESA-N	470.551	3.120	30	50	JGEA	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1	2189693	VTKOKGDILMIBBA-RNHBDSLOSA-N	476.554	3.069	30	50	JGEA	
CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)C[N@@+](C)(CC(=O)OC)CC3)cc1OC	253390587	XZJFUHGPHLJXLY-UQJBAWBLSA-N	498.552	3.403	30	50	JGEA	biogenic
C=C(Cl)COc1cc(CN(C(=O)c2cc(C)nn2C)[C@H]2CCCCNC2=O)ccc1OC	15005759	YDFVYBMOPCTFBJ-SFHVURJKSA-N	460.962	3.180	30	50	JGEA	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(C)cc1	16115709	WMSSPNGHKUXSHC-KCDOPAPYSA-N	455.492	3.009	30	50	JGEA	
Cc1ccc(CN2CCN(C[C@@H](O)Cn3c4ccccc4n4c(=O)cc(C)c(C#N)c34)CC2)c(C)c1	20479187	WRJBHHPQSZPKNN-XMMPIXPASA-N	483.616	3.230	30	50	JGEA	
C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1	952878982	FLKMYLNNTGGHAP-HNNXBMFYSA-N	496.395	3.180	30	50	JGEA	
N#Cc1cccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1	1857707188	HTQMTQFEVLFRFF-JOCHJYFZSA-N	467.591	3.345	30	50	JGEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	2695239	ALIGOYVFJCTYDH-MRCUWXFGSA-N	495.582	3.447	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	252677946	BKULYGKWNYMZML-AZFDKITHSA-N	490.597	3.117	30	50	JGEA	biogenic
COc1ccc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	253406988	JKXZTYRKGOYGQO-LZNHGYHVSA-N	477.513	3.410	30	50	JGEA	biogenic
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O	299760562	HSIYSDQOFJRCMI-HHHXNRCGSA-N	455.514	3.232	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533158	BUWAVRAWKGFIAX-HNGJQNCISA-N	476.614	3.023	30	50	JGEA	biogenic
COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	707729	AXKVZDNOVKDKAD-HXOBKFHXSA-N	455.507	3.311	30	50	JGEA	biogenic
CCOc1cc(C#N)c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1OCC	1440770	BNSZDNBEEMZIBW-UHFFFAOYSA-N	454.512	3.071	30	50	JGEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	13451289	MYOODCPUAWPMOH-XMMPIXPASA-N	496.560	3.018	30	50	JGEA	
C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	2064899	OWYQQYKMQPLHGX-UHFFFAOYSA-N	453.358	3.264	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492053	KHHOUARHSDWEKJ-QQVUYFLGSA-N	494.632	3.365	30	50	JGEA	
Cc1c(CCC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)n2c([nH]c3ccccc32)c1C#N	9575595	KBYNKBLCXLLKFJ-UHFFFAOYSA-N	453.546	3.238	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)Nc3ccccc3)C(=O)[C@@]12C	253413523	UZSFYCOGNWKUNO-LZNHGYHVSA-N	490.512	3.187	30	50	JGEA	biogenic
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1	11785404	DVSVRCIOCKZYNH-KRWDZBQOSA-N	450.564	3.356	30	50	JGEA	
C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1=O	12002912	UZWXTHSIRFCMGO-ZBBKGZSWSA-N	480.653	3.462	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2	14538955	INXABJXRCFOCHX-KRWDZBQOSA-N	464.488	3.087	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O	1772492527	BUWAVRAWKGFIAX-GCWVADQGSA-N	476.614	3.023	30	50	JGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(c3ccccc3)C(=O)C1)C2	14538454	FVSFXECAYFKECN-JOCHJYFZSA-N	461.610	3.291	30	50	JGEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253534127	ZLCYIEHMEHJOFC-PUXCOOOISA-N	474.598	3.089	30	50	JGEA	biogenic
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)cc([N+](=O)[O-])c4[C@@H]3[C@@H](O[N+](=O)[O-])C[C@@]21C	254631731	KSOCXEHLXLUHMS-JVWLYAGKSA-N	486.477	3.498	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC)cc1	13774612	BGNWWGILTAYLFK-ZPBCLNFZSA-N	452.557	3.035	30	50	JGEA	
C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc3c(c2)OCCO3)c1	334157761	QJRXKJBAZSPGCI-UHFFFAOYSA-O	450.500	3.297	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	707728	AXKVZDNOVKDKAD-UZUQRXQVSA-N	455.507	3.311	30	50	JGEA	biogenic
CC(C)(C)OC(=O)N1CCN(c2nc(NC(=O)c3ccc(COc4ccccc4C#N)o3)n[nH]2)CC1	1875353501	VHECWAMDANPFQY-UHFFFAOYSA-N	493.524	3.158	30	50	JGEA	
O=C(C#Cc1ccccc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1	15000770	NENTYWUBRQTLKT-NDEPHWFRSA-N	498.608	3.423	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	1772492533	ZLCYIEHMEHJOFC-NMJKDLPWSA-N	474.598	3.089	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	20135451	UHCUQRWUXNBVDU-OAQYLSRUSA-N	451.479	3.300	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CSc2nnnn2C)cs1	12412767	OJPXXNBBEROJGM-INIZCTEOSA-N	475.596	3.054	30	50	JGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O	209135454	PFHFADBFICDFGL-DYLHXGEVSA-N	454.567	3.240	30	50	JGEA	
C=CCOc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1	11913025	XSOPXJDSYGAUBN-LXFBAYGMSA-N	490.604	3.485	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	20231325	TWDYZPNKJPIVGQ-LJQANCHMSA-N	459.886	3.397	30	50	JGEA	
COc1ccc(CC/N=C(/S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC	2851652	NBZZSWDFUUPJPG-UHFFFAOYSA-N	473.580	3.235	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3cc(CC)on3)CC2)C1=O	12330912	GVAWWLDQMBVHTF-MHZLTWQESA-N	476.577	3.426	30	50	JGEA	
N#CCc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1	15822964	JHQJEXIGUHARKH-UHFFFAOYSA-N	450.476	3.495	30	50	JGEA	
COC(=O)c1ccc(COc2c(OC)cc(/C=N/n3c(S)nnc3C(F)(F)F)cc2OC)o1	2791903	INSZANSYIYNPNH-LIMNOBDPSA-N	486.428	3.444	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(OC)c2OC)cc1	20606217	DBSFEUIAPMGJFO-UTKZUKDTSA-N	453.491	3.470	30	50	JGEA	
COc1cc(OC)c([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	100901715	BIINCLXDQQTABA-HSZRJFAPSA-N	470.566	3.175	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@@]21[C@H]1C=C[C@H]3C1	257357670	PINQFTXGLPSWHX-HGQRPTKKSA-N	454.569	3.035	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N(C)CC13CC4CC(CC(C4)C1)C3)C2	14532023	UPAKMKLHGRGILQ-DVYYSZHSSA-N	465.686	3.462	30	50	JGEA	
COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)cc1	14538760	GXMLMJFWGYVVKN-UHFFFAOYSA-N	489.616	3.289	30	50	JGEA	
COc1cc(OC)c([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	100901713	BIINCLXDQQTABA-QHCPKHFHSA-N	470.566	3.175	30	50	JGEA	
CC1(C)OB(c2cc3cc(Br)cnc3n2S(=O)(=O)c2ccccc2)OC1(C)C	169794197	PMNOOVGXJBZJDC-UHFFFAOYSA-N	463.162	3.335	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2	14731442	FANZHAYKMCZEJO-GOSISDBHSA-N	477.531	3.002	30	50	JGEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)cc([N+](=O)[O-])c4[C@@H]3[C@H](O[N+](=O)[O-])C[C@@]21C	229809892	KSOCXEHLXLUHMS-SEJJMQTBSA-N	486.477	3.498	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br	19901223	DYHVUSRQOIBTOH-FQEVSTJZSA-N	461.356	3.284	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	8926651	AIVFHACDUIMIDL-HSZRJFAPSA-N	468.525	3.443	30	50	JGEA	
COc1ccc(N2CCN(c3oc(CCCN4C(=O)c5ccccc5C4=O)nc3C#N)CC2)cc1	1857800818	TZOYKJYBJMTEQK-UHFFFAOYSA-N	471.517	3.110	30	50	JGEA	
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	103600921	DBJKLTWHVHVYJV-UHFFFAOYSA-N	466.656	3.236	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492016	FITFJYXJRDHVFM-XOGXLFQXSA-N	494.632	3.365	30	50	JGEA	
C=CCN1C(=O)/C(=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)c2cc(Br)ccc21	12417974	ZLMOPHZVMQCPAV-UGTWYVGLSA-N	462.369	3.431	30	50	JGEA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O	71788011	GKLFTQJJYUFASW-FQEVSTJZSA-N	468.506	3.309	30	50	JGEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	229903289	QSVQWKASDIVOJM-LDEKUWCTSA-N	454.118	3.448	30	50	JGEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)O	2982055	QSGLUFFYVLHCRO-LDADJPATSA-N	464.474	3.116	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	33834228	INXFHOLYOCHHAN-CFSSXQINSA-N	456.495	3.469	30	50	JGEA	
C#CCCC1(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)N=N1	2325900104	KYDJRZVPYZQGAM-GOSISDBHSA-N	456.547	3.437	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(I)cc1	9271523	REBQMVHOYRCSHT-INIZCTEOSA-N	467.259	3.499	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C3(CC3)[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@]21[C@H]1C=C[C@H]3C1	257357130	MFJJWZXBJXPXEW-MSMZHPJLSA-N	480.607	3.425	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3ccccn3)C(=O)C[C@H]1C)C2=O	1857526374	CXRQMNCOSSTJTP-ONQCRDRSSA-N	484.936	3.350	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3Cc3nn[nH]n3)C[C@@H]1C)C2=O	888089715	AVWBNNXWVHPBGU-MCFWBGNESA-N	495.923	3.380	30	50	JGEA	
C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21	2776456	BNGWHACUDYEECS-SFHVURJKSA-N	482.591	3.322	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F	9262828	ZLOKHILWSUUHAK-UHFFFAOYSA-N	469.542	3.315	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1	16699951	VQKPQYCFNWCSKR-KZVLXBEFSA-N	490.581	3.372	30	50	JGEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@@H]2CC[S@@+](=O)(O)C2)cc1	334158220	YPABLQQVPSLFBZ-ZMPUUUETSA-P	470.600	3.091	30	50	JGEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@@]23[C@H]2O[C@]2(C)CC[C@H]13	253488048	WANWSAWPRCZBGT-IDDAKIDCSA-N	468.594	3.058	30	50	JGEA	
N#Cc1cn(-c2ccc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(-c4ccccc4F)c3)cc2)[nH]c1=N	1875352700	ASIUILHWNSKEMU-SIKLNZKXSA-N	457.469	3.198	30	50	JGEA	
O=C(O)C[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OCc2ccccc2)NC1=O	4399088	SDAWUTURMGHPMP-PPAWOMOGSA-N	462.325	3.424	30	50	JGEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O	14993176	ZGVVPIYEMWIWCN-UHFFFAOYSA-N	472.501	3.299	30	50	JGEA	
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	19799126	FDSNUFNWXGMMFV-HNNXBMFYSA-N	488.683	3.462	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1Cl	20263356	VHASZXXLFIYXCT-FQEVSTJZSA-N	460.914	3.161	30	50	JGEA	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	6225719	YRIDEMXFSVROJQ-YMFQVDJJSA-N	496.610	3.303	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	20029472	VFGVXPLXUBTSGT-JOCHJYFZSA-N	484.549	3.251	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1	16699949	VQKPQYCFNWCSKR-GOOXQAOHSA-N	490.581	3.372	30	50	JGEA	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCN(Cc4ccc(Cl)cc4)CC3)c2c1C#N	20502699	ITUVIPWCOYVKMR-QFIPXVFZSA-N	490.007	3.266	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)cc1	33470588	HEENAFQYFUZNPU-VOSMRYOYSA-N	464.518	3.112	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33834405	YHMWXTIQPNOAHL-MMACOIQUSA-N	459.514	3.409	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1OC	20363677	UREYGGMYDYSRCB-LPLGYCIKSA-N	457.523	3.268	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	20561489	AVOLXWSXHSTXCX-RFVSGWPVSA-N	486.521	3.176	30	50	JGEA	
C=C(C)[C@@H]1CC=C(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCCCCC2)CC1	11782358	GKYFLNFSJPLAOP-XPNTWCBSSA-N	455.603	3.385	30	50	JGEA	
CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccc4c(c3)OCO4)n2)s1	20191025	BRLMHHWPHALJCW-AWQFTUOYSA-N	478.585	3.064	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	33729049	JJOBZQJBQLUDJB-MMACOIQUSA-N	459.514	3.409	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)c2cc(C)n(Cc3ccccn3)c2C)nc1	1875252812	HHAIIOCONKAIGH-JOCHJYFZSA-N	465.579	3.464	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)oc12	2431098	RGEMXLAQLMGNEY-FQEVSTJZSA-N	468.531	3.413	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	1772492526	BUWAVRAWKGFIAX-FAGNYSNOSA-N	476.614	3.023	30	50	JGEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(CN2CCOCC2)c1	20606218	PVZSAMQLPDJKRB-XMMPIXPASA-N	478.545	3.300	30	50	JGEA	
C#C[C@@H](COC(C)=O)N(CCN(Cc1ccccc1)[C@@H](C#C)COC(C)=O)Cc1ccccc1	101810821	JISYVUUJSZQLTO-NSOVKSMOSA-N	460.574	3.121	30	50	JGEA	
N#Cc1nc(-c2ccccc2)oc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	170623848	YMQQKCOPPYKOJQ-UHFFFAOYSA-N	473.352	3.487	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	229938198	NLTZKKWSLMIBDE-UMYPPIJSSA-N	487.549	3.364	30	50	JGEA	
COc1ccc(CN2CCN=C(O)[C@H]2C/C(O)=N/CCCn2nnc3ccccc32)cc1C	82061637	OBAZXKVAUBVVBS-OAQYLSRUSA-N	450.543	3.326	30	50	JGEA	
CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	1857525707	DALKLAYLIPSCQL-VBLKRJFISA-N	472.578	3.335	30	50	JGEA	
CCOc1cc(/C=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c(Br)cc1O	13914118	ZYNLSYHSUTXWJP-PXNMLYILSA-N	498.380	3.092	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Br)cc1	19884702	BNZYCQDEYNVUJH-FQEVSTJZSA-N	486.366	3.145	30	50	JGEA	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20233915	RYRBUUHSWOLPCC-JOCHJYFZSA-N	486.590	3.456	30	50	JGEA	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2301092	YJDQDAVOEYEDRL-FVIVVMBBSA-N	490.581	3.372	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8779123	DGOIQMRHIOKPBD-XMMPIXPASA-N	480.561	3.393	30	50	JGEA	
COc1ccc(CN2CCN=C(O)[C@@H]2C/C(O)=N/CCCn2nnc3ccccc32)cc1C	82061632	OBAZXKVAUBVVBS-NRFANRHFSA-N	450.543	3.326	30	50	JGEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	16247518	AOWZZVAFWRTGCT-VWLOTQADSA-N	492.572	3.479	30	50	JGEA	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1OC	245227083	YTNXODAIHFCHJH-OVBWCSPXSA-N	492.313	3.086	30	50	JGEA	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n21	1160624	GVAIPNVOHYSHSV-OBVMJLIASA-N	457.555	3.325	30	50	JGEA	
C=CCOCCCC(=O)N[C@@H](CNC(=O)[C@]1(CC=C)CN(C(=O)OC(C)(C)C)CCO1)CC(C)C	1875294876	PHNNSZWFKTUXNT-RLWLMLJZSA-N	495.661	3.199	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1Cl	8859543	KONKOJVUTUZTTH-NRFANRHFSA-N	471.941	3.044	30	50	JGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(C)cc1	16192769	BSOHFTLLNXLKIK-QHCPKHFHSA-N	498.601	3.394	30	50	JGEA	
C#CCOc1ccc(C(=O)N2CCC[C@@H]2CNC(=O)c2ccc(OCC(F)(F)F)o2)cc1	2325828377	FTZFUMNRGBGSGW-MRXNPFEDSA-N	450.413	3.267	30	50	JGEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2Cc2ccccc2Cl)n(C)c1=O	9327461	JTVOZDQLMOLIFT-BHGWPJFGSA-N	457.321	3.235	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN([C@H](C)Cc3ccccn3)CC2)C1=O	11791077	UUIABLIMBOIJKK-HRFSGMKKSA-N	462.569	3.420	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	20561600	AELYXPHVQBVSNR-DRWCTHJISA-N	465.502	3.359	30	50	JGEA	
N=c1c(S(=O)(=O)c2cccs2)c2[nH]c3ccccc3nc-2n1N=Cc1ccc(O)c(O)c1	334158377	JTVVPCHWTLTJPX-UHFFFAOYSA-N	465.516	3.136	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN([C@H](C)CCn3cccn3)CC2)C1=O	12218594	BOVOIARPIQDLGB-IBVKSMDESA-N	465.573	3.069	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	33834233	UBYLLCXTICKNRO-DYHNYNMBSA-N	457.523	3.357	30	50	JGEA	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)[C@@H]1c1cnn(C)c1C	252430921	SWRZOIVIYJFANO-SOMRKOBSSA-N	451.571	3.482	30	50	JGEA	
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@H](C(=O)OC)c1ccccc1	6458752	BBECXZSFJRUWCX-QUCCMNQESA-N	462.531	3.210	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	8905139	KCYZZLXZBAUPEN-QHCPKHFHSA-N	495.532	3.212	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	20561563	JCXBDSNHGBWWID-ZAOYMGCJSA-N	471.550	3.278	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(I)cc1	9271522	REBQMVHOYRCSHT-MRXNPFEDSA-N	467.259	3.499	30	50	JGEA	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533654	PDHOCZMPAGFXIP-PYRIUYLJSA-N	488.625	3.477	30	50	JGEA	biogenic
COc1ccc(CCN(C)CC(=O)N(C)[C@](C)(C#N)c2ccc(OC)c(OC)c2)cc1OC	25560855	FYWWSGJTIMIHRV-RUZDIDTESA-N	455.555	3.093	30	50	JGEA	
CNC(=O)C[C@H]1S/C(=N\c2ccccc2Cl)N(Cc2cccc(C(=O)N(C)C)c2)C1=O	1875256579	XKKQSSGBYWDSLX-UEAMBXKFSA-N	458.971	3.310	30	50	JGEA	
COC(=O)C1=c2/c(=C/c3ccccc3Cl)c(N)c(C#N)n2C(=O)[C@H](c2ccccc2Cl)S1	16393276	ZWBNPSVHMFAQLA-HKFHZZIHSA-N	484.364	3.487	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)c(OC)c1	239287422	CTIRFMRWNXVNFA-JBZDTAIVSA-N	487.549	3.277	30	50	JGEA	
COc1ccc(CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	253414058	WIOJMYVCYOCZGX-WGKDYUSESA-N	463.486	3.367	30	50	JGEA	biogenic
COc1cccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1	230060847	YFJZSOYNYPSQLN-IPVQETTRSA-N	450.498	3.336	30	50	JGEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)cc([N+](=O)[O-])c4[C@@H]3[C@H](O[N+](=O)[O-])C[C@]21C	254631738	KSOCXEHLXLUHMS-MIQXKOARSA-N	486.477	3.498	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I	2057128	QTMRGZMTWITKFX-SFHVURJKSA-N	467.303	3.449	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533134	BFZQLSPWJPPRJJ-XDNJVSCNSA-N	464.628	3.182	30	50	JGEA	biogenic
C=CCc1ccc(OCCOc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)c(OC)c1	2978134	ZDXRWNITHPCNGH-UHFFFAOYSA-N	450.491	3.315	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OCc1ccccc1	12465451	IEKURFJLVHJBRJ-CPHRPENTSA-N	492.351	3.433	30	50	JGEA	
COc1ccc(S(=O)(=O)N2CCN(c3oc([C@@H]4C[C@H]4c4ccccc4)nc3C#N)CC2)cc1	170623640	YNQWOWWYGQNPGY-LEWJYISDSA-N	464.547	3.337	30	50	JGEA	
O=[N+]([O-])c1cccc(/C=N\Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1	32609444	JOYIZNMUNLFACK-XKZIYDEJSA-N	454.878	3.459	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	33834316	IKVKCCJSKVHMFR-WHIIXXIBSA-N	487.549	3.279	30	50	JGEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	20029629	WFZPIAGQJYRPFE-QFIPXVFZSA-N	454.523	3.248	30	50	JGEA	
CC1(C)OB(c2ccc(OC(F)(F)F)cc2S(=O)(=O)NCc2ccccc2)OC1(C)C	170005336	GRJWVNOANNXJTI-UHFFFAOYSA-N	457.279	3.363	30	50	JGEA	
NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1	253471791	ZTXRAAOYZWCNSZ-QFIPXVFZSA-N	498.507	3.433	30	50	JGEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)N2CCOCC2)=C(C)NC2=C1C(=O)CCC2	1141906	NANWAWZUWMZPOX-FQEVSTJZSA-N	461.356	3.284	30	50	JGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	2867333	XEMCOWRMMYXKEA-UHFFFAOYSA-N	460.537	3.084	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	20561833	MGFBNJMQROFRIL-NJDIQBRYSA-N	487.549	3.279	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O	11998792	XBLAASGBWMEWSB-NDEPHWFRSA-N	490.604	3.409	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O	11998795	XBLAASGBWMEWSB-MUUNZHRXSA-N	490.604	3.409	30	50	JGEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@@H]2CC[S@@+](=O)(O)C2)cc1	334158348	IIGIPPNQDIACAE-QNDYCBLQSA-P	454.601	3.391	30	50	JGEA	
COc1ccc([C@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N(C)C)cc1OC	1857800045	XWGBJNRAPPARKM-FQEVSTJZSA-N	499.593	3.196	30	50	JGEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1Br)C1=C(N2)c2ccccc2C1=O	1113461	PKFYZCREHKYFKJ-OAHLLOKOSA-N	450.292	3.012	30	50	JGEA	
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1	828401	XYZXEEIUKQGUHB-UHFFFAOYSA-N	489.619	3.243	30	50	JGEA	aggregator,in-vitro
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1	2057158	YWONZHJBQOFYIN-SFHVURJKSA-N	467.303	3.449	30	50	JGEA	
NC(=N/N=C/c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18164730	HHPMODHUUZBQNJ-LKKXKRCMSA-N	476.312	3.071	30	50	JGEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057732	CSLTWAMPXHGZSU-HSZRJFAPSA-N	450.535	3.386	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	20561830	MGFBNJMQROFRIL-VYALMSHHSA-N	487.549	3.279	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	35898316	GGMCUTIAFABYPX-QPJICYPMSA-N	471.550	3.278	30	50	JGEA	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(Br)cc3)C2=O)cc1	100445236	PTSUFOSSZYPDIT-CNPYVQQSSA-N	461.341	3.381	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1F	16729136	RPAQVNYILDSDTE-QFIPXVFZSA-N	472.488	3.274	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(F)cc1	20561331	MVSMPYLKZFYAQY-JBYOLUDKSA-N	459.514	3.407	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	16248110	ZJMKFFUTJRFNFV-HXUWFJFHSA-N	457.458	3.273	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1F	16729110	SNVHRIDJSGJQRJ-QHCPKHFHSA-N	468.525	3.443	30	50	JGEA	
C=CCOCC(=O)NC[C@H]1CC(C)(C)CN1C(=O)[C@@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1776003738	ADDLGYHIASPEGJ-KBMIEXCESA-N	463.619	3.278	30	50	JGEA	
CCc1nnc(NS(=O)(=O)c2ccc(Nc3cc(C#N)c(C#N)cc3[N+](=O)[O-])cc2)s1	16193235	PZXDMOWJZVJBQZ-UHFFFAOYSA-N	455.481	3.296	30	50	JGEA	
C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[n+]1cc(/N=C(\O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])on1	135914451	AAAUFNDHYBYDKK-NSHDSACASA-O	458.367	3.148	30	50	JGEA	
C#CCCC1(CCC(=O)N2C[C@@H]3OC(=O)N(C4CCN(C(=O)OCc5ccccc5)CC4)[C@@H]3C2)N=N1	2325894846	SRUIZHJYTLMVSI-YADHBBJMSA-N	493.564	3.175	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Br)cc1	19883305	RCZNEHNUUWHCRX-FQEVSTJZSA-N	471.351	3.360	30	50	JGEA	
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)N4CCN(c5ccccc5)CC4)nn3CC)C2)c1	14540225	CHXAZSBHLZRQSJ-UHFFFAOYSA-N	467.573	3.045	30	50	JGEA	
N#CC1(C#N)[C@H](c2ccccc2)O[C@]2(I)CCCC[C@H]2[C@@]1(C#N)C(N)=O	257540408	OEHLGWRGSLLPFK-STEAMIEHSA-N	460.275	3.108	30	50	JGEA	
N#Cc1cccc(-n2nc(-c3ccnc(Oc4cccnc4)c3)nc2CCC(=O)N2CCC(O)CC2)c1	1875348186	IREZSKLJFUUHJR-UHFFFAOYSA-N	495.543	3.304	30	50	JGEA	
CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@H](NC)C1	1875388238	SBYHABQIMXIGDY-IBGZPJMESA-N	473.585	3.456	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	217633955	HIBTZXAZKZYBSE-XMDBHEJHSA-N	481.526	3.411	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@]12C(=O)Nc1ccccc12	9266665	YLFHRVNKKNASFO-WZQKQDCOSA-N	460.486	3.050	30	50	JGEA	
COc1ccccc1NC(=O)COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1OC	1161189	FQZDNUJUJDOUJX-VULFUBBASA-N	459.458	3.351	30	50	JGEA	
COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C[C@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)c1	2872387	DAHSBNSMLWOEBL-WAIKUNEKSA-N	480.483	3.391	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cccc(OCCO)c3)CC2)C1=O	12282576	CQCOYLVUMKJSRI-LJAQVGFWSA-N	489.616	3.216	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2	9356695	PSGCHXPBZSAZKX-FQEVSTJZSA-N	451.504	3.384	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2	14732842	QEUGLZOXCKSASI-QGZVFWFLSA-N	464.488	3.087	30	50	JGEA	
Cc1c(N/N=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)c(=O)n(-c2ccccc2)n1C	17967273	AWUNHAUGPCTKTF-KOEQRZSOSA-N	497.309	3.138	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C	4767673	NQJFZVVIOZDKDO-GNSUPJDDSA-N	471.550	3.276	30	50	JGEA	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	9262252	BPQNPAKATVYVOO-XBLUXWHVSA-N	454.298	3.068	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(Br)cc1	19884700	BNZYCQDEYNVUJH-HXUWFJFHSA-N	486.366	3.145	30	50	JGEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20065695	METWAADUAGFEBK-XMMPIXPASA-N	464.562	3.477	30	50	JGEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2CNCc3c2cccc3C(F)(F)F)c1	1875350317	IJNGZWLSDUYXDR-OAHLLOKOSA-N	488.285	3.031	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(C(=O)OC)cc1	20193188	RHORHKIWYWUPJT-QFIPXVFZSA-N	480.517	3.122	30	50	JGEA	
C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(OC)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12	72099151	AYSHRBCEMWANHR-QCPNHMKVSA-N	456.491	3.416	30	50	JGEA	in-vitro
O=C(O)C[C@H]1SC(N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)=NC1=O	6996796	UPDBTCIHOCRTQM-PPAWOMOGSA-N	462.325	3.424	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	20561401	CKSSBJZTFUVEOX-ZAOYMGCJSA-N	471.550	3.278	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	4767668	NQJFZVVIOZDKDO-QPJICYPMSA-N	471.550	3.276	30	50	JGEA	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253499872	QJQTUBVOEIHWIT-NPNWNZIQSA-N	459.583	3.437	30	50	JGEA	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N/C(=N/c2ccccc2F)Nc2nc(C)cc(C)n2)cc1	9312291	JUUSNQUIIRQDTG-UHFFFAOYSA-N	456.503	3.269	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	227249711	DVSBXIZGXWTVRL-JJEOQYAHSA-N	485.034	3.421	30	50	JGEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1cc(OC)c3c(c1)OCO3)CC2	12037282	KCMMZBYCXCGVOZ-VPUSJEBWSA-N	494.588	3.346	30	50	JGEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2	14733004	RMFZBWKCEZZXPE-QFIPXVFZSA-N	480.678	3.453	30	50	JGEA	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253534118	ZLCYIEHMEHJOFC-AVLDEFEFSA-N	474.598	3.089	30	50	JGEA	biogenic
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O	19956294	IOTVOKRKQUWHNZ-QFIPXVFZSA-N	454.523	3.248	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	20560976	UBYLLCXTICKNRO-DRWCTHJISA-N	457.523	3.357	30	50	JGEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2OC)OCO3)C1	252441243	LULUNCWNMKVNJG-PCUWGRHASA-N	484.525	3.013	30	50	JGEA	biogenic
Cc1cccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccc(O)c(O)c3)c2=N)c1	334158635	YLHXZOFWBGMIPQ-UHFFFAOYSA-N	473.514	3.383	30	50	JGEA	
CN(C)CC(C)(C)Cn1c(Cc2ccc(F)cc2)nnc1N1CCN(c2cc(C#N)ccn2)CC1	1768506473	FHUFLDCWDHCVSZ-UHFFFAOYSA-N	476.604	3.189	30	50	JGEA	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c(Br)cc1OCCO	13914096	CSBPBFDLDVXMKP-MFOYZWKCSA-N	493.335	3.419	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)cc1	254414324	HEENAFQYFUZNPU-QFIPXVFZSA-N	464.518	3.112	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	20057777	JCTIPXUOFHYOPG-QHCPKHFHSA-N	496.560	3.013	30	50	JGEA	
CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	95393727	RKLJFTMXRLCRAG-QVKFZJNVSA-N	472.494	3.389	30	50	JGEA	biogenic
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	2968507	AMNYQYDCOCJIIZ-SFQUDFHCSA-N	485.290	3.467	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	33804097	NDEIPTGPBLIWOR-DYHNYNMBSA-N	489.590	3.310	30	50	JGEA	
Cc1cc(C)nc(/N=C(\NCc2ccc(Cl)cc2)NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1	2282115	VIQWLJZWTMADFE-INIZCTEOSA-N	490.951	3.325	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](CO)NC(=O)c1ccccc1	2871539	DAQQOEOKTQRDRC-QGZVFWFLSA-N	494.602	3.268	30	50	JGEA	
COc1ccc(/N=C2\S[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC(=O)N2C)cc1	8856770	SXNOXGZMXFCXAJ-VHAJSEAWSA-N	468.579	3.004	30	50	JGEA	
C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253498193	KHHOUARHSDWEKJ-QONKUUECSA-N	494.632	3.365	30	50	JGEA	
CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	8680980	SWLOYFGJXURNAN-SJKOYZFVSA-N	469.332	3.395	30	50	JGEA	
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1OC	65365314	SDHWVQZPTKHNSD-IBGZPJMESA-N	472.549	3.456	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nc2sc3c(c2c1=O)CCC3	8837939	VBMQTTGTSNTYAQ-UHFFFAOYSA-N	490.632	3.426	30	50	JGEA	
C=C(C)CN(CC)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cn(C)nc2C)C3=O)CC1	12242849	KWXOBCNCJIMZFD-UHFFFAOYSA-N	463.582	3.166	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	248154671	YFJZSOYNYPSQLN-PSELDJGJSA-N	450.498	3.336	30	50	JGEA	
COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	707731	AXKVZDNOVKDKAD-SBUREZEXSA-N	455.507	3.311	30	50	JGEA	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C=C\c1ccccc1)n2Cc1cccc(Br)c1	5295131	JZURZCSIHMHQID-QDHZCGBLSA-N	479.338	3.345	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	217609333	LJQKSAIRVJCXHL-POTDMOMCSA-N	475.614	3.331	30	50	JGEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1	230001277	GLVXBVCWWLYFCK-GIVPXCGWSA-N	459.433	3.386	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253498192	KHHOUARHSDWEKJ-AESBWLSSSA-N	494.632	3.365	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	253534197	LUJZZFFXIAUOSC-MPNJFOKJSA-N	486.561	3.270	30	50	JGEA	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)CC1	1875359709	NGEYHXUCKRHJCF-UHFFFAOYSA-N	495.561	3.197	30	50	JGEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C(=O)NC1=S	2995608	SDEOQUKZPZVBRT-MHWRWJLKSA-N	456.907	3.430	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3cccnc3)CC2)C1=O	11790237	QUPKTXFSGHGICO-PCUWGRHASA-N	474.536	3.029	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1	9374894	KDZPKKWIPQZJTC-OAQYLSRUSA-N	490.553	3.081	30	50	JGEA	
C=C(C)[C@@H]1CC=C(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)CC1	12278388	VHYDSUPIFDDXLC-RQTOMXEWSA-N	493.608	3.308	30	50	JGEA	
O=C(N[C@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(F)cc1	2192507	SEWLSQCBQWMMFN-INIZCTEOSA-N	465.281	3.469	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	2879777	VUFYECCCLXMYCB-UHFFFAOYSA-N	484.513	3.481	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1	9261246	PHNSTJUQBOAOMY-KRWDZBQOSA-N	495.605	3.381	30	50	JGEA	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1	8827087	QYKATHOVRHVQNG-QHCPKHFHSA-N	478.524	3.082	30	50	JGEA	
O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1	2082926597	VPKGRPLIIKOEHL-CYBMUJFWSA-N	463.537	3.255	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	9994022	BZOYESRZXNCVIT-VWLOTQADSA-N	492.572	3.479	30	50	JGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	15769675	ZZDGOFGTCMHARL-NRFANRHFSA-N	493.497	3.334	30	50	JGEA	
N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	104162059	DPHNLLBRICXOID-WTJYETQFSA-N	464.225	3.116	30	50	JGEA	
N#Cc1ccncc1N1CCN(C(=O)NC[C@H](C(=O)OCc2ccccc2)c2ccccc2)CC1	1875345891	LVOOVTFYROQFBM-DEOSSOPVSA-N	469.545	3.312	30	50	JGEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(N)=O	673099	OENGZKAGTSAKAO-UHFFFAOYSA-N	477.254	3.017	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	13427132	AAACZVOGYDEDSC-XMMPIXPASA-N	480.561	3.313	30	50	JGEA	
Cc1ccc(C(=O)N2CCC[C@@H](OC(C)C)C2)c(-n2cc(CNC(=O)c3cccc(C#N)c3)nn2)c1	1875343633	PDZATHNKVUWEOL-HSZRJFAPSA-N	486.576	3.407	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)nnc1-c1cccs1	1431308	RSBQSCASFJHHLG-UHFFFAOYSA-N	469.592	3.396	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	20029474	VFGVXPLXUBTSGT-QFIPXVFZSA-N	484.549	3.251	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1	1066100	RSBRJRVOKBDARC-UHFFFAOYSA-N	452.536	3.386	30	50	JGEA	
C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC	15822991	OWZWXFAWMWHYNH-LCYFTJDESA-N	473.254	3.275	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@]12C(=O)Nc1ccccc12	2329801	BUPYECCNEBEBNK-RXAIFQJESA-N	490.512	3.058	30	50	JGEA	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)NC1=O	13940956	JREFKBGMNPOGND-CTJICSLTSA-N	462.325	3.424	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8837029	XTDJKSFKORDSIK-HSZRJFAPSA-N	495.532	3.294	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	9007843	NBZCETKTIYDGIZ-OAQYLSRUSA-N	453.495	3.442	30	50	JGEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC[C@H]2O3)cc1	257357414	NWYAZOGVBHKENY-GXRSIYKFSA-N	466.577	3.208	30	50	JGEA	
C=CCOCC(=O)NC[C@H]1CC(C)(C)CN1C(=O)[C@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1776003735	ADDLGYHIASPEGJ-CLOONOSVSA-N	463.619	3.278	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	2081056029	LUJZZFFXIAUOSC-UBMLSRJSSA-N	486.561	3.270	30	50	JGEA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)nc(OC)n1	8441493	ATQHCZASBYZGEI-QXMHVHEDSA-N	458.471	3.242	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	19883851	SJDMYINDRRAMGM-FQEVSTJZSA-N	471.897	3.159	30	50	JGEA	
COc1cccc(CO[C@@H]2CN(CC(C)C)C(=O)CN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1	14746193	HQIDUXGGYPZEQK-AREMUKBSSA-N	492.616	3.343	30	50	JGEA	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20029265	UXXPUPPBDCRHMI-NRFANRHFSA-N	456.564	3.447	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	248217241	GTAAQHYWQCKRKT-OJZVVMIASA-N	461.587	3.335	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	253534199	LUJZZFFXIAUOSC-YSDNHSIYSA-N	486.561	3.270	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	20562105	IKVKCCJSKVHMFR-NQZBTDCJSA-N	487.549	3.279	30	50	JGEA	
C=C([C@H](COCc1ccc(OC)cc1)COS(C)(=O)=O)[Sn](C)(C)C	169832314	AHZOXIYTFMZDGE-HHUWXINPSA-N	463.184	3.238	30	50	JGEA	
C=CCOCCCC(=O)N[C@H](CNC(=O)[C@]1(CC=C)CN(C(=O)OC(C)(C)C)CCO1)CC(C)C	1875294872	PHNNSZWFKTUXNT-LVXARBLLSA-N	495.661	3.199	30	50	JGEA	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc(Cl)cc3nc2O)[C@@H](O)c2ccccc2O)cc1	5315654	LIHRPKOSEVISQS-KCRRDYLISA-N	498.948	3.419	30	50	JGEA	
O=C(O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	60272338	SPMNXOMEOUHNMC-UHFFFAOYSA-N	473.393	3.189	30	50	JGEA	
Cn1c(=O)c2c(nc(N/N=C\c3c(F)cccc3Cl)n2Cc2ccccc2Cl)n(C)c1=O	5358033	BQNRIZNKMIRJDY-MRUKODCESA-N	475.311	3.374	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2	14540464	OQGQWGQCPNZMHI-IBGZPJMESA-N	463.607	3.312	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19884707	ZCUMIWPPKUYESR-NRFANRHFSA-N	456.926	3.259	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	33834265	BNUXFNHTTFDCHM-YHBQJITHSA-N	487.549	3.279	30	50	JGEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)Cc1csc(C(C)=O)c1)CC2	12122048	RSEWWGMGUYYEHO-FTJBHMTQSA-N	496.629	3.442	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	35898308	NIKGDTUCQBHUSZ-ZMGZOTOVSA-N	457.523	3.356	30	50	JGEA	
COc1ccc(-c2csc(C3=C(N)N(c4cccc(N5CCCCS5(=O)=O)c4)CC3=O)n2)cc1	218302764	QPKXRURWAJYABE-UHFFFAOYSA-N	496.614	3.465	30	50	JGEA	
COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	100721779	OYHKTBVLVWDUSY-UHFFFAOYSA-N	496.475	3.472	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	229940979	LMUCNWJGKZINKC-UMYPPIJSSA-N	455.507	3.370	30	50	JGEA	
C=CCn1c(SCC(=O)NCc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccc1O	1125455	DEZLCULZDSFTPY-UHFFFAOYSA-N	467.551	3.212	30	50	JGEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)c1C	20193281	KULMDBCRKWTAGI-NRFANRHFSA-N	468.554	3.123	30	50	JGEA	
CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)CC1	203602493	NINUNQDOTKZDNJ-UHFFFAOYSA-N	457.302	3.457	30	50	JGEA	
O=S(=O)(/N=C1/SCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	100305344	WDIJZQORKGIPPO-OBGWFSINSA-N	451.378	3.476	30	50	JGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492192	QMHLPEHSTBFMGO-MBNRKHJTSA-N	474.598	3.231	30	50	JGEA	
CNC(=O)C[C@@H]1S/C(=N\c2ccccc2Cl)N(Cc2cccc(C(=O)N(C)C)c2)C1=O	1875256578	XKKQSSGBYWDSLX-FGGSVNHKSA-N	458.971	3.310	30	50	JGEA	
N#Cc1cn(-c2ccc(NC(=O)[C@H]3CCO[C@H]3c3cnn(-c4ccccc4F)c3)cc2)[nH]c1=N	1875352701	ASIUILHWNSKEMU-UGKGYDQZSA-N	457.469	3.198	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533963	VCFBNEFNDQSRKH-MUJFUKGISA-N	488.650	3.185	30	50	JGEA	biogenic
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n21	1160622	GVAIPNVOHYSHSV-WNOSOOIWSA-N	457.555	3.325	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	19770335	RGZGSDOFSZZFGR-BTYIYWSLSA-N	457.523	3.403	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	252677929	BFZQLSPWJPPRJJ-GRZAQXMDSA-N	464.628	3.182	30	50	JGEA	biogenic
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	16286360	WVWMAJVVHNAGCN-OYHNWAKOSA-N	465.506	3.448	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	33804096	NDEIPTGPBLIWOR-WHIIXXIBSA-N	489.590	3.310	30	50	JGEA	
Cc1ccc(S(=O)(=O)N/N=C(\Cc2ccncn2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1	34587046	RZKHSCUGXBARKY-YYADALCUSA-N	473.599	3.309	30	50	JGEA	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@@H](O3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	216474826	NWYAZOGVBHKENY-CIAFKFPVSA-N	466.577	3.208	30	50	JGEA	
C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccccc4F)c(=O)n32)cc1OC	254532507	GWRQBYBQFPWDCO-HSZRJFAPSA-N	494.544	3.121	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	19858557	HIBTZXAZKZYBSE-SZFUDVHCSA-N	481.526	3.411	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3ccc4c(c3)OCO4)C(=O)[C@@]12C	253414715	YIKTZINFYWAUHW-CTSWPSOHSA-N	477.469	3.087	30	50	JGEA	biogenic
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	20029630	WFZPIAGQJYRPFE-JOCHJYFZSA-N	454.523	3.248	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	33834249	JCXBDSNHGBWWID-QPJICYPMSA-N	471.550	3.278	30	50	JGEA	
CC(C)OP(=O)(OC(C)C)C(=NOC(=O)c1cccc(I)c1)C(N)=O	254557074	FMCBMPRGWHWDCJ-UHFFFAOYSA-N	482.211	3.290	30	50	JGEA	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20352259	XOWMPOFWFILYHM-UULLZXFKSA-N	489.572	3.061	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C3(CC3)[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@]21[C@H]1C=C[C@H]3C1	257357129	MFJJWZXBJXPXEW-IQVKJQCHSA-N	480.607	3.425	30	50	JGEA	
C#Cc1ccc(CN(CC(=O)Nc2ccccc2F)C(=O)c2ccc(S(N)(=O)=O)c(C)c2)cc1	2325899723	SYLUSXZPQQHWEA-UHFFFAOYSA-N	479.533	3.044	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1O	9235148	QZLUPJHLCINSCT-UHFFFAOYSA-N	451.552	3.404	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2775472	ZLACKYAEYGAASF-FQEVSTJZSA-N	458.467	3.117	30	50	JGEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1	18010011	BEIUFWYCHJICTE-HXUWFJFHSA-N	452.463	3.256	30	50	JGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	1082014	XHPWSQRIWHAMLP-YEJXKQKISA-N	456.451	3.014	30	50	JGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccccc2)cc1	13569109	JSCGIQSDFKGWRP-QHCPKHFHSA-N	497.617	3.001	30	50	JGEA	
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	13132522	JWNVEWPCHLOLHW-LQWDYULOSA-N	479.562	3.430	30	50	JGEA	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OCC#N)c(OC)c2)NC(=O)N1	16382686	VPEDMEZQIRVTEF-INIZCTEOSA-N	452.305	3.331	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	8926827	NIBSCKLSLOLWHX-QHCPKHFHSA-N	468.525	3.443	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	13582835	FXTKERIRSGENCJ-NRFANRHFSA-N	453.495	3.442	30	50	JGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8892259	WLIIDEMGUZJDRW-NRFANRHFSA-N	493.497	3.334	30	50	JGEA	
C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)/C=C/c1cccc(Cl)c1)C2	12453439	SRFTXKUXQJAZOG-BQYQJAHWSA-N	480.995	3.251	30	50	JGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1	908081	RAKXHCKAFMIWGI-QFIPXVFZSA-N	477.542	3.110	30	50	JGEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21	2750995	ZMXWDSUZRJFYEZ-UHFFFAOYSA-N	459.487	3.055	30	50	JGEA	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	9262249	BPQNPAKATVYVOO-CYANDVJASA-N	454.298	3.068	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1F	16729132	RPAQVNYILDSDTE-JOCHJYFZSA-N	472.488	3.274	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	16729142	HPLZWBFICMVJNP-HSZRJFAPSA-N	484.524	3.144	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	9994021	BZOYESRZXNCVIT-RUZDIDTESA-N	492.572	3.479	30	50	JGEA	
C=CCCC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1	11790611	LBEYKXVHIZCTDM-DEOSSOPVSA-N	452.580	3.338	30	50	JGEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(CC)cc3)c2=O)=C(C#N)[C@H]1c1ccc(CC)cc1	3117508	NJVYBZDDPROLIW-UAPYWLNTSA-N	485.609	3.025	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1	16711610	RKLXORJKURWZAL-CKNGIZQFSA-N	465.600	3.092	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1	20169178	QUHPXANAAXFIJS-ZAOYMGCJSA-N	471.550	3.278	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	35877281	XJDWAWHFTQNWGF-CFSSXQINSA-N	459.564	3.302	30	50	JGEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1	334158179	VPKGRPLIIKOEHL-ZXOFAWILSA-N	463.537	3.255	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	8859948	WDGNCKRDJYBKLP-DEOSSOPVSA-N	496.560	3.013	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	19955948	ILOCARWTRSNGOR-JOCHJYFZSA-N	484.549	3.251	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccco1	8834751	PMOSVOJDOBMEGK-SFHVURJKSA-N	451.306	3.497	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	20190705	VKVWMLFDDZENDF-NQZBTDCJSA-N	487.574	3.325	30	50	JGEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Br)C1=C(N2)c2ccccc2C1=O	1113459	PKFYZCREHKYFKJ-HNNXBMFYSA-N	450.292	3.012	30	50	JGEA	
C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1	4195728	UVMLZCGDRGHUOG-UHFFFAOYSA-N	469.592	3.432	30	50	JGEA	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O	100078971	GKLFTQJJYUFASW-HXUWFJFHSA-N	468.506	3.309	30	50	JGEA	in-vitro
COc1cc(Br)c([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC	1145934	NNQGWAUXSRBNGQ-OAQYLSRUSA-N	491.382	3.293	30	50	JGEA	
C=CCSCc1nc([C@H]2CN(C(=O)OC(C)(C)C)CCO2)nn1-c1cccc(C(N)=O)c1	1875348396	PNNQAKLVJOQBAA-QGZVFWFLSA-N	459.572	3.094	30	50	JGEA	
C[C@@H](CC(=O)Nc1ccccc1NC(=O)C[C@@H]1C=CCC1)N=C1NS(=O)(=O)c2ccccc21	2325850635	DCUTVLPTKFZQJH-DLBZAZTESA-N	466.563	3.437	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)C1=O	12036220	BKSGOPSLOWFREL-ABYGYWHVSA-N	485.584	3.175	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	1113656	IILJPGZHKBFMEV-DRWCTHJISA-N	465.502	3.278	30	50	JGEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1	2788967	CMJHXLBRTAYHGM-HAVNEIBRSA-N	462.236	3.328	30	50	JGEA	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC	6491897	KXOVRGJOSYSKAH-OVCLIPMQSA-N	454.298	3.069	30	50	JGEA	
C=C(Cl)CSc1nnc(CCNS(=O)(=O)c2c(C)noc2C)n1-c1ccc(OC)cc1	11840288	OQTPVTPUIPKKGZ-UHFFFAOYSA-N	484.003	3.246	30	50	JGEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc([N+](=O)[O-])cc1	12342974	UBUIFKBNUFVTFY-BRUSPLQXSA-N	455.452	3.474	30	50	JGEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2)OCO3)C1	252441319	PUHLJWSHZZYPOK-ZPLOFBHDSA-N	454.499	3.004	30	50	JGEA	biogenic
C=C([C@@H](COCc1ccc(OC)cc1)COS(C)(=O)=O)[Sn](C)(C)C	169832311	AHZOXIYTFMZDGE-KCOFNFEMSA-N	463.184	3.238	30	50	JGEA	
NS(=O)(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1	252680385	ZWXWAVAESPLLFA-UHFFFAOYSA-N	467.454	3.192	30	50	JGEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1OCC(N)=O	253403122	GXYHCEGGJMXROH-HSGPEQJXSA-N	461.426	3.210	30	50	JGEA	biogenic
CN(C(=O)CO/N=C(\c1ccccc1)c1ccc2c(c1)CN1CC(=O)N=C1N2)C1CCCCC1	538290	VHDUUXNHZLBGHQ-XLVZBRSZSA-N	459.550	3.370	30	50	JGEA	in-man
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1F	16265452	IHXVRLLGECERLH-QFIPXVFZSA-N	472.488	3.274	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1	239164816	MZAWYRBJJLNWCF-DLQQFWPKSA-N	469.534	3.500	30	50	JGEA	
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1	11785403	DVSVRCIOCKZYNH-QGZVFWFLSA-N	450.564	3.356	30	50	JGEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	20167009	QUMQBLPMFNRSBK-JOCHJYFZSA-N	465.506	3.122	30	50	JGEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	253390426	HYDBVERIPJGJBI-WZSLKZGSSA-N	484.525	3.013	30	50	JGEA	biogenic
C=CCN(C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O)c1ccccc1	12446416	JIOAALQLOHHCGT-UHFFFAOYSA-N	470.529	3.392	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2	9356694	PSGCHXPBZSAZKX-HXUWFJFHSA-N	451.504	3.384	30	50	JGEA	
C#CCOc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC	13913938	IMJUXOHPAVGGJE-NRFANRHFSA-N	484.350	3.414	30	50	JGEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2OC)OCO3)C1	252441508	ZNTFNJSRIWXRLN-XQOHEHAGSA-N	484.525	3.013	30	50	JGEA	biogenic
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](CO)NC(=O)c1ccccc1	2871540	DAQQOEOKTQRDRC-KRWDZBQOSA-N	494.602	3.268	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	20171647	WYGMKTWVAOYBQV-HSZRJFAPSA-N	466.534	3.409	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1OC	16700266	SELJNAYUGRGJCL-UBXANZILSA-N	482.583	3.043	30	50	JGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(I)cc1	9272501	FGYZJWVZPSWEII-HNNXBMFYSA-N	453.232	3.109	30	50	JGEA	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)NC1=O	16115490	UPDBTCIHOCRTQM-CTJICSLTSA-N	462.325	3.424	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	33834272	ZIHPUMJJFHGKEO-CFSSXQINSA-N	457.523	3.270	30	50	JGEA	
CCO[C@H](C)OC1=C(C)C[C@@H]2C[C@](C)(C(=O)OC)C[C@]2(S(=O)(=O)c2ccccc2)C1=O	71786366	XFCCHQUDUOFWPY-VQDLLJBESA-N	450.553	3.434	30	50	JGEA	
O=C(CN1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1)Nc1ccc(Cl)cc1	100674633	NMYRAOUGSOMQSM-UHFFFAOYSA-N	495.023	3.085	30	50	JGEA	
CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118917827	DALKLAYLIPSCQL-NNKWOLROSA-N	472.578	3.335	30	50	JGEA	
CCCC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	1772491647	PRPXCRUSCCGVNS-YHZJVRCCSA-N	462.558	3.247	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	12384919	FEUMTANEDFRDHS-HWYOBBEWSA-N	459.571	3.030	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	16729139	HPLZWBFICMVJNP-QHCPKHFHSA-N	484.524	3.144	30	50	JGEA	
C#Cc1cccc(CNC(=O)c2cc(S(=O)(=O)NC(=O)[C@H]3CC[C@@]34CCCO4)sc2Cl)c1	1875342614	ZTVKEIIAVYRYNW-VGSWGCGISA-N	493.006	3.077	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1F	16729472	DPFZRILXDNADEZ-JOCHJYFZSA-N	454.498	3.135	30	50	JGEA	
CCOC(=O)C1=C(CSc2nc(C(F)(F)F)cc(C)c2C#N)NC(=O)N[C@H]1c1cnn(CC)c1	20607451	PZLBVDLZWGFOCQ-KRWDZBQOSA-N	494.499	3.460	30	50	JGEA	
C=CCN(CC=C)C(=O)c1c(Cc2cccc(F)c2)n(CCCN2CCOCC2)c(C)cc1=O	20783587	TVZYMCOVVDIJBJ-UHFFFAOYSA-N	467.585	3.423	30	50	JGEA	
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1OCC	8590743	UDWNQXAAYSBBGF-UHFFFAOYSA-N	473.551	3.401	30	50	JGEA	
Cc1c[nH]c2ncnc(N3CCN(/C(=N\c4cccc(Br)c4)NC#N)[C@@H](C)C3)c12	45254830	KSECQYDNQYAZMQ-AWEZNQCLSA-N	453.348	3.298	30	50	JGEA	in-vivo
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8926633	KZYGVOFBFULWOY-HSZRJFAPSA-N	484.524	3.144	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1	16361536	RFFABSVRIIQNAI-XOJPMGEXSA-N	469.534	3.500	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccnc(Cl)c3)CC2)C1=O	299785915	MBSSTCAFSJOPID-VWLOTQADSA-N	482.943	3.283	30	50	JGEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	16286358	WVWMAJVVHNAGCN-IVZQSRNASA-N	465.506	3.448	30	50	JGEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)COc2cccc(Oc3ccccn3)c2)c1	1875350625	VGUIHEOWYMYUAU-UHFFFAOYSA-N	488.319	3.392	30	50	JGEA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccccc3)C(C)=C2C(C)=O)cc1	12402731	DAUBOBYWXOEXEB-NRFANRHFSA-N	495.479	3.134	30	50	JGEA	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)/C=C/[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	103559230	UKQNIEMKORIOQM-JXYXERRISA-N	451.607	3.167	30	50	JGEA	
COC(=O)c1ccc(/C=N/n2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccccc3)c2=N)cc1	334158027	IPWQFQTWOJLKFT-NAFNFFKRSA-N	485.525	3.450	30	50	JGEA	
C#CCOc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC	13913940	IMJUXOHPAVGGJE-OAQYLSRUSA-N	484.350	3.414	30	50	JGEA	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	238900801	KCTBPHHYESJCDU-APUDOPIFSA-N	544.597	3.084	30	50	JGEA	
COc1cccc(CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1OC	253397557	BMMJICBWQRGTLI-OEJOPCPASA-N	493.512	3.376	30	50	JGEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9334988	BGNWWGILTAYLFK-ITICKHJUSA-N	452.557	3.035	30	50	JGEA	
C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCCOC)N(Cc2ccccc2Cl)C1	32590390	NEFDPZFCQBSLID-GMAHTHKFSA-N	458.002	3.400	30	50	JGEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)CCC(=O)N2CCSc3ccccc32)c1	1875350448	NIXRVYKGYZIKCD-UHFFFAOYSA-N	494.392	3.045	30	50	JGEA	
CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](NC)C1	1875388239	SBYHABQIMXIGDY-LJQANCHMSA-N	473.585	3.456	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	8871832	OPSDFMHWZWJPHA-HXUWFJFHSA-N	471.897	3.159	30	50	JGEA	
CCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	118923583	PRPXCRUSCCGVNS-YHPKJBARSA-N	462.558	3.247	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1	4787330	LSQLDXAFCUIEAR-WILYLXEWSA-N	492.366	3.252	30	50	JGEA	
O=C(O)C[C@@H]1SC(N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)=NC1=O	6974588	XVTHQBIOHKUHPS-CTJICSLTSA-N	462.325	3.424	30	50	JGEA	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(Cl)cc1	15857424	UNJQHQIWNFSPQE-HPMPDSITSA-N	475.910	3.354	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	20561151	ZIHPUMJJFHGKEO-VIZZQPHQSA-N	457.523	3.270	30	50	JGEA	
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C#N)cc3)c2)cc1	32573553	YNERORZAAJRYQB-MYYYXRDXSA-N	451.504	3.467	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCCO)c(OC)c1	2927540	GCBZVWOXSONIML-QFIPXVFZSA-N	461.580	3.331	30	50	JGEA	
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@@H](C(=O)OC)c1ccccc1	6458740	BBECXZSFJRUWCX-AZUAARDMSA-N	462.531	3.210	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	1772491798	RDTYFNDRVBLKAX-PLSGMTECSA-N	488.577	3.494	30	50	JGEA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)C2(CCC2)C1	1875350380	KGNDBGMMERIVCV-MRXNPFEDSA-N	498.399	3.163	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8779449	UOKHXDJXHCNDFL-HSZRJFAPSA-N	496.560	3.013	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1	17124561	XZKLZMWDZDSISO-JOCHJYFZSA-N	486.590	3.332	30	50	JGEA	
C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OCC)c(OC)c1	22229163	XDKZEEZCFNPJSG-UHFFFAOYSA-N	466.490	3.030	30	50	JGEA	
CCOC(=O)c1ccc(NC(=O)COc2ccc([C@@H]3NC(=S)NC(C)=C3C(C)=O)cc2OC)cc1	1123231	GAOMEOVWWRCICL-QHCPKHFHSA-N	497.573	3.271	30	50	JGEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8779515	WRZKWMJEDWXZOQ-JOCHJYFZSA-N	454.498	3.135	30	50	JGEA	
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21	11592905	KORNTPPJEAJQIU-UNWVZKJWSA-N	451.615	3.194	30	50	JGEA	biogenic
CC(C)(O)C#Cc1ccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2)[C@@H]3O)o1	14988806	DXZFUPGTVLLEAX-FTJBHMTQSA-N	498.579	3.422	30	50	JGEA	
COC1(OC)CC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)C1	148967848	QFXYVIUEQYBCKC-UHFFFAOYSA-N	484.592	3.184	30	50	JGEA	in-vitro
C[C@@H](NC(=O)N1CCN(c2c(C#N)cnc3ccccc23)CC1)c1ccc(N2CCN(C)CC2)cc1	2325706808	HEQGPDAFPZSAGK-OAQYLSRUSA-N	483.620	3.451	30	50	JGEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	9261073	WXVBXOGGBVFGIS-UHFFFAOYSA-N	490.633	3.143	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2	14731444	FANZHAYKMCZEJO-SFHVURJKSA-N	477.531	3.002	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(F)c1	20561365	DWXGLRQTENJLJN-JBYOLUDKSA-N	459.514	3.407	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O	1772492592	PFYUSWKCIDXZRV-RDRXLSOCSA-N	489.609	3.161	30	50	JGEA	
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCc1nc2ccccc2c(=O)[nH]1	18222547	UMNSPXZXHIFPFC-UHFFFAOYSA-N	462.535	3.183	30	50	JGEA	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO	53230773	OXPLANUPKBHPMS-FYSAVPLMSA-N	470.606	3.497	30	50	JGEA	
C=CCc1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c(OC)c1	1168848	GEISZMOQLQQZJH-UHFFFAOYSA-N	461.543	3.372	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@]12C(=O)Nc1ccccc12	10035322	BUPYECCNEBEBNK-QZXCRCNTSA-N	490.512	3.058	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C	253502219	RDTYFNDRVBLKAX-MUADMUKOSA-N	488.577	3.494	30	50	JGEA	
C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1ccc(N(CC)CC)cc1)C2	20452262	QYLOGISLLZPNQF-UHFFFAOYSA-N	477.652	3.404	30	50	JGEA	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	42876996	FAZIYUIDUNHZRG-PCTWTJKKSA-N	470.606	3.495	30	50	JGEA	biogenic,in-vitro
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc([N+](=O)[O-])cc1	12378777	UBUIFKBNUFVTFY-IMQYADFFSA-N	455.452	3.474	30	50	JGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20029651	GPQCNHPXHWIUEY-QHCPKHFHSA-N	466.534	3.004	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@@]21[C@H]1CC[C@H]3C1	257356653	JNGPLVGYJWOSQP-YPDCMIOASA-N	456.585	3.259	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	20135288	QSCRVPQGNCWQDF-XMMPIXPASA-N	478.545	3.171	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)CC2)C1=O	12151088	JZVJFCAYLOOUSF-MUUNZHRXSA-N	487.604	3.476	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)c1	14885544	KKJOCPCMLAQBDO-UHFFFAOYSA-N	485.588	3.398	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	20135285	QSCRVPQGNCWQDF-DEOSSOPVSA-N	478.545	3.171	30	50	JGEA	
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Br)cc1	198502299	QWGGBHGFMADIOT-AENJWHRMSA-N	466.328	3.208	30	50	JGEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccccc2)=C(O)C1=O)c1ccccc1	217979094	ZXGOQPARXVLTOY-QZTJIDSGSA-N	464.470	3.456	30	50	JGEA	biogenic
Cc1ccc([C@@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N(C)C)cc1	1857799809	DLRJFGAZGZQQQT-OAQYLSRUSA-N	453.568	3.487	30	50	JGEA	
C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11995466	MHZHQJZUESKGLJ-SFHVURJKSA-N	493.558	3.228	30	50	JGEA	
C=CCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3cccc(Cl)c3)c2C(=O)OC)C1	14967450	SHQDQFRLJVPYHH-UHFFFAOYSA-N	468.984	3.127	30	50	JGEA	
NC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	102299982	ZBNMKIWFOPKOGJ-IRZONMJZSA-N	468.465	3.104	30	50	JGEA	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccccc4)CC3)C(=O)C2)cc1	100424256	AGDZJBVKFAPHDQ-UHFFFAOYSA-N	476.646	3.499	30	50	JGEA	
O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCN1CCN(C(=O)c2ccccc2)CC1	100641915	ZCWYMRNLGXHFJA-UHFFFAOYSA-N	465.981	3.287	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1	4787322	LSQLDXAFCUIEAR-LLSQANQASA-N	492.366	3.252	30	50	JGEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1	20467876	WORBGXRWMAKPLS-QFBILLFUSA-N	458.628	3.032	30	50	JGEA	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253499870	QJQTUBVOEIHWIT-GKUNFDAGSA-N	459.583	3.437	30	50	JGEA	biogenic
N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N1CCN(c2ccc(F)cc2)CC1	1857800580	HAYVWIDLGSUJSU-UHFFFAOYSA-N	459.481	3.241	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1OC	16700269	SELJNAYUGRGJCL-YMFQVDJJSA-N	482.583	3.043	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1Cl	20263353	VHASZXXLFIYXCT-HXUWFJFHSA-N	460.914	3.161	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	2851160	SZQFVKFBGBQJPR-UHFFFAOYSA-N	465.535	3.132	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	19723357	GGMCUTIAFABYPX-ZAOYMGCJSA-N	471.550	3.278	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533961	VCFBNEFNDQSRKH-BILZMGRNSA-N	488.650	3.185	30	50	JGEA	biogenic
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@H](C(=O)OC)c1ccccc1	6458741	BBECXZSFJRUWCX-ICSRJNTNSA-N	462.531	3.210	30	50	JGEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O	12036773	WVMFITKOWANNHO-UHFFFAOYSA-N	462.594	3.274	30	50	JGEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@@H]1CC[C@]1(C)O[C@H]13	253488051	WANWSAWPRCZBGT-YWGDUMGHSA-N	468.594	3.058	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O	11965626	IZHPJEQCWAMWPL-MHZLTWQESA-N	476.577	3.019	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@@]21[C@H]1CC[C@H]3C1	257356652	JNGPLVGYJWOSQP-RBZQQUERSA-N	456.585	3.259	30	50	JGEA	
C#CCCCn1c(CSc2ccc(Cl)cc2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O	1748761901	CYQPXMVKAJZYPS-UHFFFAOYSA-N	473.002	3.158	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C	253502222	RDTYFNDRVBLKAX-YIIOOPRTSA-N	488.577	3.494	30	50	JGEA	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)cc1	5916591	VTWUOAPTBDHTIC-STBIYBPSSA-N	482.544	3.480	30	50	JGEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3cccc(F)c3)c2C(=O)OC)C1	14981872	DMQYQVKDRGRJMS-UHFFFAOYSA-N	466.556	3.003	30	50	JGEA	
COc1cccc(C[C@@]2(C3CCN(Cc4ccc(C#CC(C)(C)O)cc4)CC3)NC(=O)N(C)C2=O)c1	12040986	NEKKTMGEJJFXFN-LJAQVGFWSA-N	489.616	3.193	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccnc3)oc12	9157987	HHCWMDSOBFPFNP-QFIPXVFZSA-N	477.517	3.137	30	50	JGEA	
Cc1cccc(-c2nnc(N3CCC[C@](C)(C#N)C3)n2Cc2ccc(S(C)(=O)=O)cc2)n1	1751618464	SBSNCRJRVYKYDD-HSZRJFAPSA-N	450.568	3.230	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(F)cc3)oc12	9302172	OCJPGEFBKGJMAP-QFIPXVFZSA-N	480.492	3.491	30	50	JGEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C#N)cc1	230001309	JLPTWWKOPZQQFF-HKBOAZHASA-N	459.433	3.386	30	50	JGEA	
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253499874	QJQTUBVOEIHWIT-RWVSUVCLSA-N	459.583	3.437	30	50	JGEA	biogenic
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	19957018	VNHHTAOMTJTVJU-OAQYLSRUSA-N	472.513	3.382	30	50	JGEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c1=O	15004062	PMELUQWLNLJSRS-UHFFFAOYSA-N	462.594	3.458	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1	17972445	HLZCQVGOOFOINY-UHFFFAOYSA-N	464.526	3.105	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8779131	OICOIAQYSUDAIE-HSZRJFAPSA-N	495.532	3.293	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O	11786378	JKNPLXZWSZCWPS-MUUNZHRXSA-N	491.563	3.366	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)cc(C(F)(F)F)c1)C2	14531749	KNXKHRIXKISUFR-SFHVURJKSA-N	466.479	3.347	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1	20562128	YHMWXTIQPNOAHL-ZKYUUJBMSA-N	459.514	3.409	30	50	JGEA	
COc1ccc(OCCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	253414394	XJERMRRPBZPLMC-LZNHGYHVSA-N	493.512	3.246	30	50	JGEA	biogenic
COc1cc(OC)c([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1OC	717001	XOHGTLGSUMEDSM-NPMXOYFQSA-N	457.523	3.403	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)[C@]21C(C(=O)OC(C)(C)C)=C(N)Oc2ccc(Br)cc21	1050703	YKCFROVKTYTSQT-QHCPKHFHSA-N	489.366	3.364	30	50	JGEA	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)C1=O	9354952	CSEGKLXIADVYEE-RQZCQDPDSA-N	492.315	3.192	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1F	16729107	SNVHRIDJSGJQRJ-HSZRJFAPSA-N	468.525	3.443	30	50	JGEA	
C=CCN1C(=O)/C(=C2/C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccccc32)SC1=S	13810272	MSZXFAUXYDJPFZ-ZCXUNETKSA-N	472.569	3.188	30	50	JGEA	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)n(C[C@H]2CCCO2)c1C	240333437	FDFOQPGKDOFDRW-DENIHFKCSA-N	461.570	3.368	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	12382762	HFEFJIVYFXTQJF-OAQYLSRUSA-N	456.564	3.446	30	50	JGEA	
C=CCN1C[C@@H](C(=O)NCc2nc(-c3ccc(NC(=O)c4ccc(COC)o4)cc3)oc2C)CC1=O	15008385	JUIGVZDHISWPOT-SFHVURJKSA-N	492.532	3.292	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	253502221	RDTYFNDRVBLKAX-QAVRQNSASA-N	488.577	3.494	30	50	JGEA	
CC1=CN2C(=O)C(=Cc3sc(=S)n([C@H]4CCS(=O)(=O)C4)c3O)C(=NCC(C)C)N=C2C=C1	2082946034	SRXLYIQVSJCVNN-AWEZNQCLSA-N	492.648	3.496	30	50	JGEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1	334158176	VPKGRPLIIKOEHL-CMXDMXCQSA-N	463.537	3.255	30	50	JGEA	
N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N1CCN(Cc2ccccc2)CC1	1857800547	DLDCGVWVPJJBRB-UHFFFAOYSA-N	455.518	3.097	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OC(C)C	16944871	UCXIZONMXWKORX-DEOSSOPVSA-N	479.577	3.478	30	50	JGEA	
COc1cc([S@](=O)(O)=C2C=CC(=NC=C3C(=O)C=Cc4oc5c(c43)CCCC5)C=C2)nc(OC)n1	2083176136	ORPAMPRCNIIAKS-UHFFFAOYSA-N	493.541	3.458	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)C1=O	12036222	BKSGOPSLOWFREL-IRPSRAIASA-N	485.584	3.175	30	50	JGEA	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	2948227	JDPSUNWXKHKEKU-MHWRWJLKSA-N	469.291	3.445	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1cccc2ccccc12	6603491	XLJCOYLNKDONDE-ORBAKXMTSA-N	477.498	3.464	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	9353307	WKNPAULQLAMNDR-KZVLXBEFSA-N	489.597	3.039	30	50	JGEA	
COc1cc(OC)c([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1OC	717000	XOHGTLGSUMEDSM-CMJOXMDJSA-N	457.523	3.403	30	50	JGEA	
CC(C)=CCCN=C(NCc1cccc(S(=O)(=O)NC(C)C)c1)NC[C@@H]1CCCCO1	1875317445	XOKKGXUOFPZMAT-NRFANRHFSA-N	450.649	3.334	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	16448647	KIOIWFWFPBQWAE-UHFFFAOYSA-N	497.552	3.093	30	50	JGEA	
CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)CC1	14968932	FXOIBEDONLGTFN-XMMPIXPASA-N	481.637	3.148	30	50	JGEA	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)NC1=O	1159086	JREFKBGMNPOGND-PPAWOMOGSA-N	462.325	3.424	30	50	JGEA	
O=S(=O)(NCc1ccccc1)c1cccc(C(O)=NN=C(O)Cc2n[nH]c3ccccc23)c1	328591912	UOCJLPOUCKODLS-UHFFFAOYSA-N	463.519	3.460	30	50	JGEA	
CCOc1cc(Br)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1OCC	2325863801	XCTGGGMIKJEYPG-UHFFFAOYSA-N	450.318	3.141	30	50	JGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	1082012	XHPWSQRIWHAMLP-LRTDBIEQSA-N	456.451	3.014	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1	239321975	IZKUVSALUQSCAC-YIILKADPSA-N	457.523	3.268	30	50	JGEA	
C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1)C2	20272608	IKNCKGUDNRLJPL-UHFFFAOYSA-N	480.583	3.459	30	50	JGEA	
CC(=O)Nc1ccc(S(=O)(=O)N/C(=N\c2ccccc2C)Nc2nc(C)cc(C)n2)cc1	17161958	QKOOPLYEUSXHDG-UHFFFAOYSA-N	452.540	3.438	30	50	JGEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O	9851425	QSZKQDDYOLAPII-OAHLLOKOSA-N	450.292	3.012	30	50	JGEA	in-vitro
CN(C)/N=C(\C(=O)Nc1cccc([N+](=O)[O-])c1)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	102299741	GRVGPSVRMSDVRP-ZFIWINBISA-N	487.472	3.257	30	50	JGEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1	20135380	GJTDBUYJHQCWDY-QHCPKHFHSA-N	450.535	3.304	30	50	JGEA	
N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N1CCN(c2ccccc2F)CC1	1857800627	LOLZUMBVFZQZFA-UHFFFAOYSA-N	459.481	3.241	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)C1=O	12036215	BKSGOPSLOWFREL-SVEHJYQDSA-N	485.584	3.175	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	13552606	SZVZXGBNONFLBR-FQEVSTJZSA-N	458.511	3.226	30	50	JGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(C)cc1	15885095	BSOHFTLLNXLKIK-HSZRJFAPSA-N	498.601	3.394	30	50	JGEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264135	XMYQRICRQAJSNF-HSZRJFAPSA-N	466.509	3.301	30	50	JGEA	
COC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@]2(OC(C)=O)C(=O)COC(C)=O)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]12	252679633	PLXIRGXEHLMZNZ-AVZPIZCNSA-N	486.561	3.128	30	50	JGEA	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	13552639	ZACWDNSSVSHABZ-IBGZPJMESA-N	460.552	3.304	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1F	20561071	SLGPQTUFHNJITN-JBYOLUDKSA-N	459.514	3.407	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccs1	15911873	IJMPTDNFQANXPC-JCAJYURWSA-N	482.583	3.043	30	50	JGEA	
COc1ccc(/N=C2/S[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)CC(=O)N2C)cc1	83309688	XQKNVAZTTOOSDB-XMVGPFMNSA-N	456.543	3.135	30	50	JGEA	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	257345448	JWRMHDSINXPDHB-CBQKHRMPSA-N	494.575	3.441	30	50	JGEA	
COc1cc([C@@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)cc(OC)c1OC	12446010	ZFSAOEJXOKPROV-KRWDZBQOSA-N	477.517	3.022	30	50	JGEA	
Cc1ccc([C@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N(C)C)cc1	1857799808	DLRJFGAZGZQQQT-NRFANRHFSA-N	453.568	3.487	30	50	JGEA	
COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@](C#N)(C(=S)NC1=O)[C@H]2c1ccc(Cl)cc1	245255889	MEYFXNMFPWKJOQ-SXSPYAJSSA-N	453.951	3.066	30	50	JGEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2)OCO3)C1	252441318	PUHLJWSHZZYPOK-MXINKLCTSA-N	454.499	3.004	30	50	JGEA	biogenic
CN(CCN(C)C(=O)c1cn(CC#N)c2ccccc12)C(=O)c1cn(CC#N)c2ccccc12	2325721046	YDILTDFAOCFPJU-UHFFFAOYSA-N	452.518	3.487	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	33834264	BNUXFNHTTFDCHM-CFSSXQINSA-N	487.549	3.279	30	50	JGEA	
C=CCN1C[C@H](C(=O)NCc2nc(-c3ccc(NC(=O)c4ccc(COC)o4)cc3)oc2C)CC1=O	15008388	JUIGVZDHISWPOT-GOSISDBHSA-N	492.532	3.292	30	50	JGEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	20168192	PHSRZYLJCOZXQO-JOCHJYFZSA-N	465.506	3.122	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	169693480	LMUCNWJGKZINKC-ZPYPVQIUSA-N	455.507	3.370	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1	9580923	FTEWJHFZDDGNNY-HSZRJFAPSA-N	498.601	3.476	30	50	JGEA	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccccc1	1857795537	WFTRFWSEDHVVOE-GOSISDBHSA-N	496.010	3.394	30	50	JGEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20029652	GPQCNHPXHWIUEY-HSZRJFAPSA-N	466.534	3.004	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	227071654	PJRIWWJTFYODAK-ITEAAPOESA-N	457.552	3.105	30	50	JGEA	
C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(F)c1)C2	12279573	GADIZBIHZNCMTK-UHFFFAOYSA-N	480.583	3.459	30	50	JGEA	
C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O	14992337	UJPQKEMLJOTJRO-IBGZPJMESA-N	450.583	3.130	30	50	JGEA	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	18222549	BICKUDRLFNMJPO-UHFFFAOYSA-N	450.499	3.313	30	50	JGEA	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)NCc2ccc(-n3cnc4ccccc43)nc2)CC1	1318072127	GEPOCBCYUBEJSP-UHFFFAOYSA-N	468.521	3.189	30	50	JGEA	
C=CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NC1CCCCCC1	12245114	BUBWPSWWMDRPHU-GMAHTHKFSA-N	481.597	3.284	30	50	JGEA	
Cc1ccc(Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1	5356446	BLQVIPVABGPWQV-OPEKNORGSA-N	454.893	3.029	30	50	JGEA	
C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccccc1F)C2	12451562	KDEFIVZRGXYYKI-UHFFFAOYSA-N	480.583	3.459	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3cnc4ccccc43)C(=O)[C@@]12C	253411703	OZCJESFGYVCRDH-LZNHGYHVSA-N	487.512	3.208	30	50	JGEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	20233938	NQWCKQXVYTVVOY-DEOSSOPVSA-N	480.561	3.393	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1	8914967	YPEONUBMSLVFMS-QFIPXVFZSA-N	452.507	3.342	30	50	JGEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	16265861	KJCPLDSKENJRNB-JOCHJYFZSA-N	472.513	3.469	30	50	JGEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1=O	12201423	TZWBBTDYHNIBOY-UHFFFAOYSA-N	463.578	3.357	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	253534198	LUJZZFFXIAUOSC-PLSGMTECSA-N	486.561	3.270	30	50	JGEA	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	13945029	KYZGGJQYUCVQBZ-UHFFFAOYSA-N	490.633	3.395	30	50	JGEA	
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2/C(O)=N/Cc2ncccn2)cc1Cl	11677857	WEAJZXNPAWBCOA-INIZCTEOSA-N	483.960	3.007	30	50	JGEA	fda
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492213	XWTLPRSYBCVQIV-ZTDNOVMLSA-N	456.583	3.275	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492051	KHHOUARHSDWEKJ-AZLVNMAYSA-N	494.632	3.365	30	50	JGEA	
C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1c2ccccc2cc2ccccc12	9296509	CYDXHLPEFUKJOL-OVVQPSECSA-N	469.549	3.297	30	50	JGEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c1	15885087	GHYBULTUBLSRSM-UZUQRXQVSA-N	481.501	3.232	30	50	JGEA	
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253499875	QJQTUBVOEIHWIT-UPHNZZBFSA-N	459.583	3.437	30	50	JGEA	biogenic
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492014	FITFJYXJRDHVFM-MVNMYMMDSA-N	494.632	3.365	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	1772492528	BUWAVRAWKGFIAX-WPVTYWOESA-N	476.614	3.023	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1OC	1121351	UREYGGMYDYSRCB-JBZDTAIVSA-N	457.523	3.268	30	50	JGEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O	6492366	GCJIGMCXSBONMD-OAQYLSRUSA-N	473.529	3.500	30	50	JGEA	
C[C@H](O)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533159	BUWAVRAWKGFIAX-MYQQSPKWSA-N	476.614	3.023	30	50	JGEA	biogenic
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)OC	1176587	DVXMYCUOHVJJHH-UDWIEESQSA-N	478.501	3.259	30	50	JGEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	6227913	XWRRRDVHIVTLDJ-PDGQHHTCSA-N	467.499	3.320	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	19883794	AZIYUGAVXKDSFX-OAQYLSRUSA-N	469.469	3.035	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	33695250	VKVWMLFDDZENDF-DYHNYNMBSA-N	487.574	3.325	30	50	JGEA	
O=C(NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	100719378	FLHPCAVTMZPEEL-UHFFFAOYSA-N	466.169	3.275	30	50	JGEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20135997	UQBBCVIBSBGECU-QHCPKHFHSA-N	466.534	3.004	30	50	JGEA	
CCCCCCCCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	95551095	YCRKLRGWNWWHDA-UHFFFAOYSA-N	452.603	3.106	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(F)cc1	245235658	MVSMPYLKZFYAQY-XWRIVVANSA-N	459.514	3.407	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN([C@@H](C)Cc3ccccn3)CC2)C1=O	11791076	UUIABLIMBOIJKK-CCLHPLFOSA-N	462.569	3.420	30	50	JGEA	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)cc1	8445270	MGQPVISLQQWJLU-KZVLXBEFSA-N	490.581	3.372	30	50	JGEA	
CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)CC1	14968929	FXOIBEDONLGTFN-DEOSSOPVSA-N	481.637	3.148	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)oc12	2431107	RGEMXLAQLMGNEY-HXUWFJFHSA-N	468.531	3.413	30	50	JGEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	20167011	QUMQBLPMFNRSBK-QFIPXVFZSA-N	465.506	3.122	30	50	JGEA	
CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2	20406628	RDTMUNNWUHQQAT-UHFFFAOYSA-N	454.552	3.247	30	50	JGEA	
COc1cc(/C=C2/S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC	16677286	IDHIMPBOEXKUGL-POEAGTOVSA-N	477.520	3.211	30	50	JGEA	
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253499871	QJQTUBVOEIHWIT-KNNRPDFKSA-N	459.583	3.437	30	50	JGEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(CO)[nH]c4c3)C(=O)[C@@]12C	828836720	GJQHRMGBIFIQGV-UXSCPUMKSA-N	489.484	3.049	30	50	JGEA	biogenic
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1	2807656	OTHYGSKTKZWTJH-HZHRSRAPSA-N	487.559	3.034	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	16361544	RARADIWKHJWQSB-UHFFFAOYSA-N	480.550	3.384	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br	17837737	KIQSPOBPEDAXME-QHLBDZCJSA-N	492.366	3.252	30	50	JGEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	253390425	HYDBVERIPJGJBI-PMHUYKBPSA-N	484.525	3.013	30	50	JGEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccc(C(=O)O)c3)C(=O)[C@@]12C	253405279	IEVAIABZJPICBW-ICCXZJDVSA-N	477.469	3.057	30	50	JGEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	8926655	SOCWPSCVYLWQAW-VWLOTQADSA-N	493.604	3.370	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1	17179889	LMYOBCKRXFKSON-OAQYLSRUSA-N	490.553	3.081	30	50	JGEA	
C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1	11912983	GVAWFRSQSFTVJF-NRFANRHFSA-N	461.562	3.349	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OCCO)cc3)CC2)C1=O	12037589	LKRVRGRORGLTQZ-LJAQVGFWSA-N	489.616	3.216	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC	16345718	HUDXMJQZAVOTBN-XFPJRNFQSA-N	457.523	3.268	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1cccnc1	35354310	CWXPYJZDUHNKJV-MAODMQOUSA-N	450.491	3.389	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1	13552608	SZVZXGBNONFLBR-HXUWFJFHSA-N	458.511	3.226	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	20190459	BPKRQVIVOCMHJV-NQZBTDCJSA-N	489.590	3.310	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	8926846	AIVFHACDUIMIDL-QHCPKHFHSA-N	468.525	3.443	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Cl)c1	17209287	KUMQENSWBXCQDK-FQEVSTJZSA-N	492.981	3.205	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1=O	19791381	NLJQECZCCMWMLS-SANMLTNESA-N	495.576	3.499	30	50	JGEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O	827806	XWGTXWYDTUWMDJ-HNNXBMFYSA-N	450.292	3.012	30	50	JGEA	
CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc([N+](=O)[O-])cc3)NC2=O)c1	12378811	CJNRPGHXRFFOFL-AMAFCZHPSA-N	453.480	3.138	30	50	JGEA	
CCOC(=O)c1ccc(-c2ccc(/C=N\NS(=O)(=O)c3ccc(OC)c(OC)c3)o2)cc1	20568821	LZZXVTFNXQIBJW-UCQKPKSFSA-N	458.492	3.453	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	169693571	NIKGDTUCQBHUSZ-ZPYPVQIUSA-N	457.523	3.356	30	50	JGEA	
C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	2861884	SCRGMQJNFJMITI-UHFFFAOYSA-N	472.552	3.403	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccncc1	20192988	PZSVPPMIRGGJRT-HSZRJFAPSA-N	459.550	3.496	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1Cl	20262796	MNXLTQMYAXDUNC-JOCHJYFZSA-N	486.952	3.268	30	50	JGEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@H]13	253488049	WANWSAWPRCZBGT-NIQYBIRWSA-N	468.594	3.058	30	50	JGEA	
COc1ccc(NC(=O)CC/C(CC(=O)c2ccccc2Cl)=N\Nc2nnc(C)n2N)cc1	5890996	FNEHDOOYTYSNPD-JVWAILMASA-N	469.933	3.422	30	50	JGEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4786914	OTXOXUMYXPLRDN-UPKQVVFYSA-N	471.550	3.278	30	50	JGEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)cc1OC	1475980	SFHQUMUTAHVADT-SSDVNMTOSA-N	458.496	3.450	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)cc1	2704360	HEENAFQYFUZNPU-FBHQFGEZSA-N	464.518	3.112	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc2ccccc2s1	2860895	PUMDPTAMMSJAMW-UHFFFAOYSA-N	454.537	3.328	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C(=O)c3ccccc3)CC2)C1=O	299769610	QRPBYWPMYUNECP-NDEPHWFRSA-N	471.557	3.055	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	1464146	MKELARCGVKVMGN-HXUWFJFHSA-N	451.479	3.470	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1=O	19791382	NLJQECZCCMWMLS-AREMUKBSSA-N	495.576	3.499	30	50	JGEA	
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)C1=O	101793961	LAJXCUNOQSHRJO-NBLIFKQNSA-N	495.572	3.089	30	50	JGEA	in-vitro
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	229940239	WFYVXASYNUSJTP-UMYPPIJSSA-N	457.523	3.356	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	252677949	BKULYGKWNYMZML-YSBULBLGSA-N	490.597	3.117	30	50	JGEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3ccccn3)C(=O)C[C@H]1C)C2=O	1848442692	GATIFIPCFUDLAS-POFUFJBZSA-N	470.909	3.308	30	50	JGEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(Cc5cc6ccncc6s5)CC4)cccc3C2=O)C(=O)N1	2325896615	BGUVNQDZPCRUST-DEOSSOPVSA-N	498.608	3.321	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Br)c1	2881806	PFYWGXRZYLXVDH-UHFFFAOYSA-N	476.356	3.480	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8779132	OICOIAQYSUDAIE-QHCPKHFHSA-N	495.532	3.293	30	50	JGEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1ccc(COC)s1)CC2	12455344	CPMHBQNZSYBLGR-RPWUZVMVSA-N	484.618	3.457	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	248217245	GTAAQHYWQCKRKT-QSAXNBNMSA-N	461.587	3.335	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@]21[C@H]1C=C[C@H]3C1	257357671	PINQFTXGLPSWHX-IPHBXQBISA-N	454.569	3.035	30	50	JGEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](SCCC(=O)ON4C(=O)CCC4=O)[C@H]3[C@@H]1CC[C@@H]2O	306147525	KUHPCTPVWHBMRF-OXJFEZPQSA-N	473.591	3.318	30	50	JGEA	
C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccccc4F)c(=O)n32)cc1OC	254532514	GWRQBYBQFPWDCO-QHCPKHFHSA-N	494.544	3.121	30	50	JGEA	
COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)c1c(-c2ccccc2)noc1C	744991176	XOIBILWCRVVQEE-UHFFFAOYSA-N	472.457	3.187	30	50	JGEA	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1	9601537	NFKNRHAHMPUIPD-UHFFFAOYSA-N	464.551	3.480	30	50	JGEA	
COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=NC3CCCCC3)[nH]2)c1O	334161161	VHMYKRRQFHKFJH-ZVHZXABRSA-N	478.513	3.272	30	50	JGEA	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)cc1	8445268	MGQPVISLQQWJLU-GOOXQAOHSA-N	490.581	3.372	30	50	JGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8779516	WRZKWMJEDWXZOQ-QFIPXVFZSA-N	454.498	3.135	30	50	JGEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)NCc3cccs3)c(OC)cc(=O)n2CC1	23129525	QLTGHODMPFOZMY-UHFFFAOYSA-N	479.602	3.472	30	50	JGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(I)cc1	9370785	GXTQFXXNKNYZKD-MRXNPFEDSA-N	467.259	3.417	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834361	QCNZUIHJFRXXQC-MMACOIQUSA-N	486.521	3.178	30	50	JGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492190	QMHLPEHSTBFMGO-GHPQSCKUSA-N	474.598	3.231	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1Cl	13750787	SAUKPBXDKHTZFZ-IBGZPJMESA-N	462.955	3.321	30	50	JGEA	
C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)NCCOC)N(Cc2cccc(Cl)c2)C1	32507911	WTWMCKXTLVOAQS-PKTZIBPZSA-N	458.002	3.400	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1	1848443864	WKLRZGYAAPJBIA-WRHHZNFSSA-N	467.562	3.041	30	50	JGEA	
CCOC(=O)[C@H](C)Oc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	13153174	SWLOYFGJXURNAN-SJCJKPOMSA-N	469.332	3.395	30	50	JGEA	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)C1	226516145	OHLXSUNGCLHRSI-VAMGGRTRSA-N	485.698	3.338	30	50	JGEA	
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	3800008	KORNTPPJEAJQIU-KJXAQDMKSA-N	451.615	3.194	30	50	JGEA	biogenic,fda
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccccc1OC(F)(F)F)C2	14732843	QEUGLZOXCKSASI-KRWDZBQOSA-N	464.488	3.087	30	50	JGEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1	334158177	VPKGRPLIIKOEHL-HXGWWSGUSA-N	463.537	3.255	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	12575298	XQOWLTLRXONREL-OAQYLSRUSA-N	454.523	3.242	30	50	JGEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1O	253411257	OKEPATGMMKUORV-NLIBPXKJSA-N	487.464	3.322	30	50	JGEA	biogenic
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	8234189	DBRXOUCRJQVYJQ-CKNDUULBSA-N	470.606	3.353	30	50	JGEA	biogenic,in-vivo
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	8904428	FQAUAVAMGIHDNZ-HSZRJFAPSA-N	495.532	3.212	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	8926809	KZJKCRZHQSUKOT-HSZRJFAPSA-N	466.534	3.004	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	20561033	BNUXFNHTTFDCHM-VIZZQPHQSA-N	487.549	3.279	30	50	JGEA	
C[C@@H](CC(=O)Nc1ccccc1NC(=O)C[C@H]1C=CCC1)N=C1NS(=O)(=O)c2ccccc21	2325850637	DCUTVLPTKFZQJH-IRXDYDNUSA-N	466.563	3.437	30	50	JGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	20258938	NWAYBMGAUOHTIJ-DZGCQCFKSA-N	468.462	3.331	30	50	JGEA	
COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1CN1CCOCC1	32573654	OOKNANVKDOSBBA-UUYOSTAYSA-N	458.367	3.147	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35877289	BPKRQVIVOCMHJV-WHIIXXIBSA-N	489.590	3.310	30	50	JGEA	
CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O	219994730	WWRBGSQRXAZXAM-UHFFFAOYSA-N	479.386	3.031	30	50	JGEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795540	IZXLCYMACJSUJK-LJQANCHMSA-N	473.576	3.207	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	35898364	RKGTTWCPKNBJOY-MMACOIQUSA-N	486.521	3.096	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	227250255	LCIDZYAQRUXBPK-JJEOQYAHSA-N	485.034	3.421	30	50	JGEA	
COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC	253487690	ODXRMYXJGOGYEL-LBMASSGKSA-N	473.610	3.415	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1	2806181	XJDWAWHFTQNWGF-VIZZQPHQSA-N	459.564	3.302	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	13597644	DXCIULXZECUPTG-QHCPKHFHSA-N	495.532	3.212	30	50	JGEA	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1	20193174	KPTCVEWBEKATRF-JOCHJYFZSA-N	450.491	3.120	30	50	JGEA	
C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1	952878991	FLKMYLNNTGGHAP-OAHLLOKOSA-N	496.395	3.180	30	50	JGEA	
COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1OCc1ccc(Br)cc1	6674409	NZLOSWGPXWXARY-CPHRPENTSA-N	492.351	3.433	30	50	JGEA	
CC(C)(C)OC(=O)/N=C(\N=C(/O)OC(C)(C)C)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	15721594	BGOFOVHACSQSIE-ZDUSSCGKSA-N	474.555	3.354	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F	2399433	KPHYDLMOXLKURN-QRQCRPRQSA-N	450.457	3.382	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1	2885316	IFNCGENOKCHIHH-UHFFFAOYSA-N	455.515	3.273	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@]21[C@H]1C=C[C@H]3C1	257357669	PINQFTXGLPSWHX-BGCWUQKOSA-N	454.569	3.035	30	50	JGEA	
Cn1c(=O)nc(O)c2nc(C/C(=N/c3ccc(Cl)cc3Cl)c3ccccc3)c(=O)[nH]c21	1775971648	XTECSXWCIBPOOY-IWIPYMOSSA-N	456.289	3.393	30	50	JGEA	
N#Cc1ccc(N2CCC(C(=O)NS(=O)(=O)c3ccc(OC(F)F)cc3)CC2)c(F)c1	2325829190	BMJKRGKFBRYDQW-UHFFFAOYSA-N	453.442	3.020	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccccc1	1177444	IMLZNRVZDGQILF-FQEVSTJZSA-N	471.351	3.360	30	50	JGEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1	9340011	BEIUFWYCHJICTE-FQEVSTJZSA-N	452.463	3.256	30	50	JGEA	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1O	13899162	OGHZURSYTPUFBA-WSDLNYQXSA-N	470.877	3.165	30	50	JGEA	
CCOC(=O)[C@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	8680979	SWLOYFGJXURNAN-YVEFUNNKSA-N	469.332	3.395	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccco1	19884224	JNSVKOOUCZYTHP-LJQANCHMSA-N	475.339	3.343	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C	9086033	ATXGNUKOKJCJTB-DEOSSOPVSA-N	480.561	3.398	30	50	JGEA	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc([N+](=O)[O-])cc3)NC2=O)cc1	15767493	LNMRHOVIZCGFEY-QJTDOHDFSA-N	455.496	3.334	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccc(Br)cc1	16115360	NIVMXVMNPCRKJG-KQFRHJRUSA-N	492.351	3.433	30	50	JGEA	
COc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(/N=C/c3cccc(O)c3)c2=N)cc1	334158306	FQVIWHHBTVIZRN-LGSQXRGXSA-N	473.514	3.378	30	50	JGEA	
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	2586456	JMNHDQNVPUOLIH-UHFFFAOYSA-N	458.569	3.001	30	50	JGEA	
O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1	100035725	TWOKNYRPKCLMAR-UHFFFAOYSA-N	473.393	3.189	30	50	JGEA	in-vitro
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	20561018	OMOVMRSKTGXQRV-DRWCTHJISA-N	457.523	3.270	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@H]1CC[C@H]2O	252693364	CXHGWWJVUPMWKJ-AVYZJUFOSA-N	471.642	3.468	30	50	JGEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	8837707	FXTKERIRSGENCJ-OAQYLSRUSA-N	453.495	3.442	30	50	JGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492191	QMHLPEHSTBFMGO-GWWKDUDWSA-N	474.598	3.231	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1	8779213	WQRNXPLFLWVZCJ-JOCHJYFZSA-N	454.523	3.367	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br	4788315	KIQSPOBPEDAXME-LLSQANQASA-N	492.366	3.252	30	50	JGEA	
C=CCOc1ccccc1CN1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1	11913026	XSOPXJDSYGAUBN-QDPGVEIFSA-N	490.604	3.485	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)N[C@H]3CC[C@H](O)CC3)C(=O)C[C@H]1C)C2=O	1848442997	RJNIGPXYRWXCOW-AZWJHZEESA-N	477.941	3.016	30	50	JGEA	
C=C(C)COc1ccc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC	253409886	MOVZHTTYYVYYDR-IBGZPJMESA-N	456.539	3.302	30	50	JGEA	biogenic
CC1=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CC(C)C)N=C2C=C1	334158520	SRXLYIQVSJCVNN-YRQJUJRMSA-N	492.648	3.496	30	50	JGEA	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	3977985	JWRMHDSINXPDHB-OJAGFMMFSA-N	494.575	3.441	30	50	JGEA	biogenic,world
Cc1ccc(S(=O)(=O)OC2CC(C)(C)N(OC(=O)c3ccc(-n4cnnn4)cc3)C(C)(C)C2)cc1	12461877	NJKSCJZNFUUKSS-UHFFFAOYSA-N	499.593	3.470	30	50	JGEA	
C=CCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	33678071	NTTBKFVIIBWXRJ-UAFQZRAQSA-N	456.593	3.004	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	33834232	UBYLLCXTICKNRO-WHIIXXIBSA-N	457.523	3.357	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	96024117	UGQKREDPIFIIRA-OAQYLSRUSA-N	462.462	3.469	30	50	JGEA	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1	5220921	GGSYMLVISIGXIP-OGLMXYFKSA-N	464.529	3.439	30	50	JGEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20065693	METWAADUAGFEBK-DEOSSOPVSA-N	464.562	3.477	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	9275556	XGCCEYZENVMYRP-QHCPKHFHSA-N	468.525	3.443	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	12379126	WLVMDIULPMFJTO-UHFFFAOYSA-N	470.486	3.172	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccccn1	55551820	VLBJVBYTTSZLHB-IPHXSNPTSA-N	450.491	3.389	30	50	JGEA	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1OC	13894654	LWGNUDZGOVVWTR-WJDWOHSUSA-N	481.452	3.256	30	50	JGEA	
CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)C[C@H]3C	100079938	PUEQEMDTFPYCDY-OAHLLOKOSA-N	498.532	3.449	30	50	JGEA	in-vitro
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	2083857063	RDTYFNDRVBLKAX-UBMLSRJSSA-N	488.577	3.494	30	50	JGEA	
C#Cc1cccc(CNC(=O)c2cc(S(=O)(=O)NC(=O)[C@@H]3CC[C@@]34CCCO4)sc2Cl)c1	1875342612	ZTVKEIIAVYRYNW-JTSKRJEESA-N	493.006	3.077	30	50	JGEA	
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	208774715	WDENQIQQYWYTPO-IBGZPJMESA-N	465.517	3.313	30	50	JGEA	world
COc1ccccc1CCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253405095	IBXOQQLGXABXIV-LZNHGYHVSA-N	477.513	3.410	30	50	JGEA	biogenic
C=CCSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1	13749246	MNNBSWLGYGJBNI-UHFFFAOYSA-N	474.539	3.140	30	50	JGEA	
C=C(C)[C@@H]1CC=C(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)CC1	14746280	CEMDIUIUHVJIQW-HSZRJFAPSA-N	473.621	3.164	30	50	JGEA	
C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)C2	14755875	ZMAFQUIRIPYOMS-UHFFFAOYSA-N	496.615	3.355	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1	239038746	DVQVKZAYPXBBLE-GJULWVSJSA-N	471.550	3.276	30	50	JGEA	
O=C(CN1C(C(=O)c2ccccc2)=C(N2CCOCC2)c2ccccc2S1(=O)=O)c1ccccc1	1186806	SBQBUWTZGJYMQO-UHFFFAOYSA-N	488.565	3.458	30	50	JGEA	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	8829848	ZANJFXCNXVPZKX-KTCKORJGSA-N	456.499	3.243	30	50	JGEA	
CC(C)(C)[C@@H](CO)/N=C/c1cc(I)cc(I)c1O	100079304	WVBNUUNXQNMMOB-OHUUDMDPSA-N	473.092	3.427	30	50	JGEA	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C(O)=NC1=S	1153209	JFCYQAOGXDVVMY-SFQUDFHCSA-N	451.504	3.366	30	50	JGEA	
C#CCOc1c(I)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC	2188837	XZPRVIDXNDVRJR-GZTJUZNOSA-N	488.306	3.082	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1	15023908	YFJZSOYNYPSQLN-TTZMFTMZSA-N	450.498	3.336	30	50	JGEA	
COc1ccc(NC(=O)C(=O)[C@@H](C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1	25574081	RFFLIPPCWUANLL-CQSZACIVSA-N	467.419	3.450	30	50	JGEA	
COc1ccc(S(=O)(=O)N2CCN(c3oc([C@@H]4C[C@@H]4c4ccccc4)nc3C#N)CC2)cc1	170623637	YNQWOWWYGQNPGY-NHCUHLMSSA-N	464.547	3.337	30	50	JGEA	
CC(C)OCCCN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1	1875390627	OQCLDFSLNSSBHH-UHFFFAOYSA-N	464.580	3.356	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3cc(CC)on3)CC2)C1=O	12330909	GVAWWLDQMBVHTF-HHHXNRCGSA-N	476.577	3.426	30	50	JGEA	
CCOc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OC	245227086	YTNXODAIHFCHJH-YBQFRYHPSA-N	492.313	3.086	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN([C@H](C)CCn3cccn3)CC2)C1=O	12218595	BOVOIARPIQDLGB-FQRUVTKNSA-N	465.573	3.069	30	50	JGEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C#N)cc1	230001299	JLPTWWKOPZQQFF-QHAWAJNXSA-N	459.433	3.386	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1F	20561076	SLGPQTUFHNJITN-RFVSGWPVSA-N	459.514	3.407	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	8818085	DXCIULXZECUPTG-HSZRJFAPSA-N	495.532	3.212	30	50	JGEA	
C=C(C)CN(CC)C(=O)c1cn(CCOC)cc(C(=O)NCCc2cccc(Cl)c2)c1=O	11782378	GYZMOLMWMCWWMU-UHFFFAOYSA-N	459.974	3.159	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	20029424	XIDLNCSYYHQSMR-OAQYLSRUSA-N	486.952	3.268	30	50	JGEA	
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC	65364901	IJAFVRJIDPXPIO-GOSISDBHSA-N	458.522	3.066	30	50	JGEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1O	253411255	OKEPATGMMKUORV-CIQOZVAXSA-N	487.464	3.322	30	50	JGEA	biogenic
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	8858197	YECHBMWXVFAABQ-QFIPXVFZSA-N	454.523	3.287	30	50	JGEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1	20467875	WORBGXRWMAKPLS-VQIMIIECSA-N	458.628	3.032	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)cc1	254414322	HEENAFQYFUZNPU-JOCHJYFZSA-N	464.518	3.112	30	50	JGEA	
COC(=O)[C@@](F)(OC(F)(F)C(F)(F)O[C@](F)(C(=O)OC)C(F)(F)F)C(F)(F)F	670422567	YMCLVZUBWLUXID-PHDIDXHHSA-N	450.128	3.007	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1C	9086321	YIQXGGPUBXTNCC-XMMPIXPASA-N	496.560	3.018	30	50	JGEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	13583007	LVPUXVOTGHFUAA-XMMPIXPASA-N	464.562	3.477	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2881507	IELPIUCANIMFFD-UHFFFAOYSA-N	455.471	3.416	30	50	JGEA	
N#CC1(C#N)[C@H](c2ccccc2)O[C@]2(I)CCCC[C@@H]2[C@@]1(C#N)C(N)=O	257540407	OEHLGWRGSLLPFK-LVFSCSRESA-N	460.275	3.108	30	50	JGEA	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8779450	UOKHXDJXHCNDFL-QHCPKHFHSA-N	496.560	3.013	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	9086068	WUGBCEZNFWREFF-NRFANRHFSA-N	456.926	3.259	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(C(=O)O)ccc3O)C(=O)[C@@]12C	828552901	FLINLDKQLNWGPY-LWMHEAGWSA-N	479.441	3.085	30	50	JGEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccs1	2678679	RKLXORJKURWZAL-PHJXOXRPSA-N	465.600	3.092	30	50	JGEA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccc(O)c(O)c3)c2=N)cc1	334158193	XJLKUIBQUKNTJD-UHFFFAOYSA-N	473.514	3.383	30	50	JGEA	
C=CCSCc1nc([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)nn1-c1cccc(C(N)=O)c1	1875348395	PNNQAKLVJOQBAA-KRWDZBQOSA-N	459.572	3.094	30	50	JGEA	
C[C@](O)(c1cn([C@H]2CCN(c3sccc3C#N)C2=O)nn1)c1ccccc1Br	2325776513	UENVCEPIZQQBGV-HNAYVOBHSA-N	458.341	3.208	30	50	JGEA	
COc1ccc(NC(=O)C(=O)[C@H](C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1	25574087	RFFLIPPCWUANLL-AWEZNQCLSA-N	467.419	3.450	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1	9261780	OKDLKWVTQLRQOO-UHFFFAOYSA-N	465.579	3.484	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1F)C2	14748296	LEPYHHJRZHSNQN-QGZVFWFLSA-N	466.479	3.347	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	19885675	WJYPMZDZKKLKMW-JOCHJYFZSA-N	454.523	3.242	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(F)c1	239038768	DWXGLRQTENJLJN-ONTRVFCTSA-N	459.514	3.407	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccccc1O	2874523	QTESBPUANSATBP-UHFFFAOYSA-N	482.518	3.141	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	8926826	NIBSCKLSLOLWHX-HSZRJFAPSA-N	468.525	3.443	30	50	JGEA	
COc1ccc(-c2csc(C3=C(N)N(CCNC(=O)c4cc5ccccc5n4C)CC3=O)n2)cc1	218475056	SEJMGSRSJSTESA-UHFFFAOYSA-N	487.585	3.252	30	50	JGEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795539	IZXLCYMACJSUJK-IBGZPJMESA-N	473.576	3.207	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	12384920	FEUMTANEDFRDHS-BTZCDPCDSA-N	459.571	3.030	30	50	JGEA	
O=C(O)CN(CC(=O)O)[C@@H](CCCCNC(=O)CCCCCCCCCCCS)C(=O)O	44069000	DFNBCRSGLOPDAH-SFHVURJKSA-N	476.636	3.028	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCc3c(sc(S(=O)(=O)N(CC)CC)c3C(=O)OC)C2)c1	12134588	XOAYWNYKHDRTKD-UHFFFAOYSA-N	492.619	3.329	30	50	JGEA	
CCOc1ccc(OCc2ccc(/C=N\n3cnnc3SCn3ccc(C(=O)OC)n3)o2)cc1	2733789	OTQFDKBVXINCFE-MSXFZWOLSA-N	482.522	3.464	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	8779394	XCNXCWNJBGKHJO-QFIPXVFZSA-N	466.534	3.004	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	20561030	BNUXFNHTTFDCHM-CYFNAFFESA-N	487.549	3.279	30	50	JGEA	
COC(=O)C1=c2/c(=C/c3ccccc3Cl)c(N)c(C#N)n2C(=O)[C@@H](c2ccccc2Cl)S1	4395921	ZWBNPSVHMFAQLA-YNEJIKTKSA-N	484.364	3.487	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	100673386	UYWLSMCQPCLZDG-WTOYTKOKSA-N	462.502	3.024	30	50	JGEA	
COc1ccc([C@@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N(C)C)cc1OC	1857800046	XWGBJNRAPPARKM-HXUWFJFHSA-N	499.593	3.196	30	50	JGEA	
C#Cc1cccc(CNC(=O)c2cc(S(=O)(=O)NC(=O)[C@@H]3CC[C@]34CCCO4)sc2Cl)c1	1875342611	ZTVKEIIAVYRYNW-HTAPYJJXSA-N	493.006	3.077	30	50	JGEA	
O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1	100309812	SBKVKPPOSRIHQD-UHFFFAOYSA-N	480.609	3.329	30	50	JGEA	
N#Cc1ccc(-c2cc(N3CCN(c4nn5cc(-c6cccnc6)nc5s4)CC3)n[nH]2)cc1	1875352480	IUMPSFQBIYEAAE-UHFFFAOYSA-N	453.535	3.441	30	50	JGEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)c(OC)cc4C)c(=O)n32)c(OC)c1	1168445	CPCBVKKBMLFZQK-VPVLBGOXSA-N	492.597	3.467	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1C	9086322	YIQXGGPUBXTNCC-DEOSSOPVSA-N	496.560	3.018	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C(=O)c3ccccc3)CC2)C1=O	299769605	QRPBYWPMYUNECP-MUUNZHRXSA-N	471.557	3.055	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1	8871732	GGPWXBZUFHAQFJ-OAQYLSRUSA-N	469.469	3.035	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	19885677	WJYPMZDZKKLKMW-QFIPXVFZSA-N	454.523	3.242	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	252679874	SIRRXTGEADRPMY-RVKRTHMXSA-N	495.664	3.471	30	50	JGEA	biogenic
CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	6393765	WBGUMDRKKYOTLY-FQEVSTJZSA-N	453.451	3.104	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(F)c3)oc12	8834974	JVJYDNAHUNCVAN-JOCHJYFZSA-N	480.492	3.491	30	50	JGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	15769672	ZZDGOFGTCMHARL-OAQYLSRUSA-N	493.497	3.334	30	50	JGEA	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2cc(Br)ccc21	12343762	LZIRQPJKWVOGKM-YPKPFQOOSA-N	453.339	3.028	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Br)cc1	19883303	RCZNEHNUUWHCRX-HXUWFJFHSA-N	471.351	3.360	30	50	JGEA	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252680242	XWTLPRSYBCVQIV-LJNQAQOXSA-N	456.583	3.275	30	50	JGEA	biogenic
C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)CC1	11912984	GVAWFRSQSFTVJF-OAQYLSRUSA-N	461.562	3.349	30	50	JGEA	
C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11995465	MHZHQJZUESKGLJ-GOSISDBHSA-N	493.558	3.228	30	50	JGEA	
Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(c4ccc(C)cc4)CC3=O)CC2)cc1	100593780	KNRGCVLSKYBOPU-UHFFFAOYSA-N	488.632	3.049	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)c2cc(C)n(Cc3ccccn3)c2C)nc1	1875252813	HHAIIOCONKAIGH-QFIPXVFZSA-N	465.579	3.464	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	16730986	TZPWOWFSABKCFV-JOCHJYFZSA-N	499.495	3.043	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	19723370	RKGTTWCPKNBJOY-ZKYUUJBMSA-N	486.521	3.096	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	19770337	RGZGSDOFSZZFGR-VFNWGFHPSA-N	457.523	3.403	30	50	JGEA	
O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	101475562	VIQSBJOMLQLAKC-BSYVCWPDSA-N	465.447	3.061	30	50	JGEA	in-vitro
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)cc1	334158219	YPABLQQVPSLFBZ-XNQWGTPPSA-P	470.600	3.091	30	50	JGEA	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)NCCNc2ccc(C#N)cn2)c1	915312606	VHAIIMBTCCROSB-UHFFFAOYSA-N	450.524	3.012	30	50	JGEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)c1C	20193278	KULMDBCRKWTAGI-OAQYLSRUSA-N	468.554	3.123	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	239426001	VOWKUCQUORMZSR-CGROQTEOSA-N	465.502	3.482	30	50	JGEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679745	QMHLPEHSTBFMGO-YNHUVAJESA-N	474.598	3.231	30	50	JGEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3ccco3)C(=O)[C@@]12C	253411872	PFKGPKMTVSZTND-WVZPCHHUSA-N	451.475	3.384	30	50	JGEA	biogenic
CN(CC(=O)O/N=C(\N)c1ccccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl	6574665	XQVBTWAVKMKAKR-UHFFFAOYSA-N	450.731	3.131	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2880750	WEGRTGQVRBZZFO-UHFFFAOYSA-N	469.498	3.459	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1Cl	8892693	JEJQZUXIYAGSFK-FQEVSTJZSA-N	460.914	3.242	30	50	JGEA	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1	2189695	VTKOKGDILMIBBA-FQWPPLDYSA-N	476.554	3.069	30	50	JGEA	
Cc1c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C	6016803	CQFSKEQQQOHMIN-UHFFFAOYSA-N	472.530	3.250	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8926635	GGQQDPLGABITGE-XMMPIXPASA-N	480.561	3.313	30	50	JGEA	
C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1=O	12002905	UZWXTHSIRFCMGO-AOXVDABRSA-N	480.653	3.462	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	12575306	XQOWLTLRXONREL-NRFANRHFSA-N	454.523	3.242	30	50	JGEA	
CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14535387	SJLAQSSNRMHPNO-UHFFFAOYSA-N	459.590	3.280	30	50	JGEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	20168195	PHSRZYLJCOZXQO-QFIPXVFZSA-N	465.506	3.122	30	50	JGEA	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	253487415	KBDSLGBFQAGHBE-QIOCTAMGSA-N	470.518	3.137	30	50	JGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(I)cc1	9370786	GXTQFXXNKNYZKD-INIZCTEOSA-N	467.259	3.417	30	50	JGEA	
CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	95393725	RKLJFTMXRLCRAG-YCRPNKLZSA-N	472.494	3.389	30	50	JGEA	biogenic
C=CCOCCCC(=O)N[C@H](CNC(=O)[C@@]1(CC=C)CN(C(=O)OC(C)(C)C)CCO1)CC(C)C	1875294870	PHNNSZWFKTUXNT-HFZDXXHNSA-N	495.661	3.199	30	50	JGEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9991889	ZJTWYEUEAKUMEW-DEOSSOPVSA-N	478.545	3.171	30	50	JGEA	
CCCC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	1772491645	PRPXCRUSCCGVNS-IOBNLFHASA-N	462.558	3.247	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	8858173	OEKNGLXHJUBCJI-NRFANRHFSA-N	454.548	3.223	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9334975	WKNPAULQLAMNDR-GOOXQAOHSA-N	489.597	3.039	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	35877320	IILJPGZHKBFMEV-DYHNYNMBSA-N	465.502	3.278	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13122405	BMPGHOHXZIGGTD-QFIPXVFZSA-N	454.498	3.135	30	50	JGEA	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C)C	18059195	SEXSBGFPNSOKKX-PJJVEECESA-N	463.625	3.399	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1	8779214	WQRNXPLFLWVZCJ-QFIPXVFZSA-N	454.523	3.367	30	50	JGEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859291	YWTUKRGHFQGFGB-QHCPKHFHSA-N	484.524	3.144	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1F	16265448	IHXVRLLGECERLH-JOCHJYFZSA-N	472.488	3.274	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	20562125	YHMWXTIQPNOAHL-UQIDSAAFSA-N	459.514	3.409	30	50	JGEA	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)cc1	25783495	MROHMVOUIWUZEM-VULFUBBASA-N	454.490	3.079	30	50	JGEA	
CC1=CC=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CC(C)C)N=C12	334158191	XIWQJJVRNASKHP-SLVWTDHZSA-N	492.648	3.496	30	50	JGEA	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1	1215609	FHFHGFXJHGKRRS-KEBDBYFISA-N	455.321	3.436	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	35202710	AELYXPHVQBVSNR-DYHNYNMBSA-N	465.502	3.359	30	50	JGEA	
CCOC(=O)C1=C(C(=O)C2CC2)[C@@H](c2n[nH]c3ccc(C(=O)OC)cc23)NC(=O)N1CCC(C)C	1875359815	QNSPLSONECEDTA-FQEVSTJZSA-N	482.537	3.258	30	50	JGEA	
CN(CCOc1ccccc1C#N)C(=O)c1cncc(C(=O)N(C)CCOc2ccccc2C#N)c1	2325723359	WOCQNFPZNJGNCE-UHFFFAOYSA-N	483.528	3.127	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	253531337	PDHOCZMPAGFXIP-RRBZMOCTSA-N	488.625	3.477	30	50	JGEA	
CN1CCN(c2nc(N/N=C/c3cc(Cl)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	334160599	ILNWIVRFCNHMDA-YDZHTSKRSA-N	483.920	3.080	30	50	JGEA	
CC1=CC=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CC(C)C)N=C12	334158192	XIWQJJVRNASKHP-UJDXFJQYSA-N	492.648	3.496	30	50	JGEA	
CC1(C)OB(c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)OC1(C)C	1857777684	UMUHVDZWEAZSRP-UHFFFAOYSA-N	462.474	3.363	30	50	JGEA	
COc1ccc(/N=C2\S[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC(=O)N2C)cc1	8857497	SXNOXGZMXFCXAJ-AGHKFTSRSA-N	468.579	3.004	30	50	JGEA	
CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc([N+](=O)[O-])cc3)NC2=O)c1	12342994	CJNRPGHXRFFOFL-SZMVHAFZSA-N	453.480	3.138	30	50	JGEA	
COC(=O)COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br	12379300	CZLGAIBOTMFVDJ-HXUWFJFHSA-N	459.296	3.355	30	50	JGEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	216474767	NWYAZOGVBHKENY-FNAHDJPLSA-N	466.577	3.208	30	50	JGEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NC1CCN(Cc3ccccc3)CC1)C2	14742848	VQUJKYSNMMCFJB-HSZRJFAPSA-N	479.694	3.370	30	50	JGEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	239248127	YCVXBBKFPLJMEB-SYQHCUMBSA-N	487.324	3.500	30	50	JGEA	
COc1cc([S@](=O)(O)=C2C=CC(=N/C=C3/C(=O)C=Cc4oc5c(c43)CCCC5)C=C2)nc(OC)n1	334158977	ORPAMPRCNIIAKS-JXAWBTAJSA-N	493.541	3.458	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1sc(N)nc1C	2396008	CUWYOWPQRPASGN-UHFFFAOYSA-N	458.569	3.386	30	50	JGEA	
C=CCN(CC=C)C(=O)c1c(COc2ccc(C)cc2)n(CCN2CCOCC2)c(C)cc1=O	14998081	BEMFEFUJHQGUER-UHFFFAOYSA-N	465.594	3.191	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	19858550	QPMHNDBVAUWGJQ-SZFUDVHCSA-N	483.542	3.396	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1	12155723	QNMIVLPYSJFBNL-UHFFFAOYSA-N	493.585	3.112	30	50	JGEA	
C=C(C)[C@@H]1CC=C(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)CC1	824220753	ZILCVWGMJIMQGB-PFATUAPWSA-N	495.599	3.481	30	50	JGEA	
COc1cccc(C[C@]2(C3CCN(Cc4ccc(C#CC(C)(C)O)cc4)CC3)NC(=O)N(C)C2=O)c1	12040988	NEKKTMGEJJFXFN-GDLZYMKVSA-N	489.616	3.193	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Cl)c1	17209290	KUMQENSWBXCQDK-HXUWFJFHSA-N	492.981	3.205	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	20351133	IILJPGZHKBFMEV-NQZBTDCJSA-N	465.502	3.278	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	33834229	INXFHOLYOCHHAN-YHBQJITHSA-N	456.495	3.469	30	50	JGEA	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O	8872579	SCEFNIQQVFHSEN-SSZFMOIBSA-N	472.592	3.447	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1C	9271667	GKJCEWCYEBJFKE-OAQYLSRUSA-N	454.523	3.161	30	50	JGEA	biogenic
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20561894	YLTGYIUETPWPMK-UQIDSAAFSA-N	459.514	3.409	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	25581237	HPOVGEUYVIVCCQ-XOYGFPHKSA-N	492.528	3.029	30	50	JGEA	
C[C@@H](Oc1ccccc1C#N)C(=O)NC1(CN(C)C(=O)c2cn(-c3cccc(Cl)c3F)nn2)CC1	2325827936	UTIVBXHTMHNQKI-OAHLLOKOSA-N	496.930	3.120	30	50	JGEA	
C#C[C@H](COC(C)=O)N(CCN(Cc1ccccc1)[C@H](C#C)COC(C)=O)Cc1ccccc1	22916792	JISYVUUJSZQLTO-VSGBNLITSA-N	460.574	3.121	30	50	JGEA	
COC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@]2(OC(C)=O)C(=O)COC(C)=O)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	253534207	PLXIRGXEHLMZNZ-AEXNCHJTSA-N	486.561	3.128	30	50	JGEA	
C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1=O	12210131	QEIZNHQCEUPYQA-QGZVFWFLSA-N	479.606	3.307	30	50	JGEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)cc1	334158347	IIGIPPNQDIACAE-QMFLXTPQSA-P	454.601	3.391	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491629	OJYHNRLTVOVODH-RVLRSFOESA-N	464.558	3.422	30	50	JGEA	
C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	8426578	ZDIAFYPVYGYJNY-UHFFFAOYSA-N	453.904	3.063	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	19770334	RGZGSDOFSZZFGR-YCRPNKLZSA-N	457.523	3.403	30	50	JGEA	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1	20193171	KPTCVEWBEKATRF-QFIPXVFZSA-N	450.491	3.120	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	35898300	YLTGYIUETPWPMK-YFZFPPMRSA-N	459.514	3.409	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccs1	15911877	HJMSAACBDNLEMK-FNGUVFISSA-N	482.583	3.043	30	50	JGEA	
O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(I)cc1	8834393	INDAFMSJZZURKK-UHFFFAOYSA-N	479.251	3.361	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	17162320	PHRLYEOPEOAOLK-JOCHJYFZSA-N	454.523	3.161	30	50	JGEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCOc3ccccc3)C(=O)[C@@]12C	253403151	GYRNAOAOAVIPDZ-DPYYHXFJSA-N	463.486	3.237	30	50	JGEA	biogenic
Cc1nc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3)nc2)nn1-c1n[nH]c(C(F)(F)F)n1	2325875815	CMEBQTSLGRWOFP-UHFFFAOYSA-N	455.360	3.024	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)cc1	33470590	HEENAFQYFUZNPU-FGGAIWKESA-N	464.518	3.112	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	9261385	AAGHKSQPQOCVDK-UHFFFAOYSA-N	483.550	3.283	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2OC)cc1	20606213	DBSFEUIAPMGJFO-LAUBAEHRSA-N	453.491	3.470	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCC([C@@]3(CCC)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1	14886020	XCHBFIUQPDCHLY-BKMJKUGQSA-N	469.582	3.373	30	50	JGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2	15934933	UUMQWWKNOLBOGO-OAQYLSRUSA-N	459.414	3.497	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	20561484	AVOLXWSXHSTXCX-JBYOLUDKSA-N	486.521	3.176	30	50	JGEA	
COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4C)ccc3C2=O)c1OC	263586401	UBXGDQAHPAVKHU-XKZIYDEJSA-N	463.490	3.020	30	50	JGEA	biogenic
C=CCOc1cccc(C(=O)N2CCc3c(sc(S(=O)(=O)NCC(C)C)c3C(=O)OC)C2)c1	14963802	NLEFLZCBMZWYTO-UHFFFAOYSA-N	492.619	3.232	30	50	JGEA	
COc1cc(Br)c([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC	1145937	NNQGWAUXSRBNGQ-NRFANRHFSA-N	491.382	3.293	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492052	KHHOUARHSDWEKJ-MVNMYMMDSA-N	494.632	3.365	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(N(C)C)cc1	239439068	ZJRYYEYHYBXSAF-JFJYTDJESA-N	484.593	3.334	30	50	JGEA	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533651	PDHOCZMPAGFXIP-BWLAJZDRSA-N	488.625	3.477	30	50	JGEA	biogenic
C=C(Cl)COc1cc(CN(C(=O)c2cnn3cccnc23)[C@H]2CCCCNC2=O)ccc1OC	12218819	XDXYHEHQVONAPP-IBGZPJMESA-N	483.956	3.180	30	50	JGEA	
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1OC	65365313	SDHWVQZPTKHNSD-LJQANCHMSA-N	472.549	3.456	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccccc1	1177445	IMLZNRVZDGQILF-HXUWFJFHSA-N	471.351	3.360	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	8858144	KAPAKANAXLSCAL-HSZRJFAPSA-N	465.550	3.171	30	50	JGEA	
C=CCOc1cccc(C(=O)N2CCC([C@]3(CCC)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c1	14886023	XCHBFIUQPDCHLY-GJZUVCINSA-N	469.582	3.373	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OC(C)C	16944868	UCXIZONMXWKORX-XMMPIXPASA-N	479.577	3.478	30	50	JGEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1	19794710	JBTWRVWDORPGLH-INIZCTEOSA-N	461.224	3.020	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20057864	ZACWDNSSVSHABZ-LJQANCHMSA-N	460.552	3.304	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)c(OC)c1	239287423	CTIRFMRWNXVNFA-YIILKADPSA-N	487.549	3.277	30	50	JGEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2OC)OCO3)C1	252441242	LULUNCWNMKVNJG-NRXURXQESA-N	484.525	3.013	30	50	JGEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(C)c1	17162325	PHRLYEOPEOAOLK-QFIPXVFZSA-N	454.523	3.161	30	50	JGEA	biogenic
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)cc1	17245785	LUNYIDMMDSDDCF-JFLMPSFJSA-N	452.518	3.390	30	50	JGEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(CN2CCOCC2)c1	20606220	PVZSAMQLPDJKRB-DEOSSOPVSA-N	478.545	3.300	30	50	JGEA	
N#Cc1cn(-c2ccc(NC(=O)[C@@H]3CCO[C@@H]3c3cnn(-c4ccccc4F)c3)cc2)[nH]c1=N	1875352698	ASIUILHWNSKEMU-DENIHFKCSA-N	457.469	3.198	30	50	JGEA	
CC1=CN2C(=O)C(=Cc3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)C(=NCC(C)C)N=C2C=C1	2082946035	SRXLYIQVSJCVNN-CQSZACIVSA-N	492.648	3.496	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C	9086032	ATXGNUKOKJCJTB-XMMPIXPASA-N	480.561	3.398	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1cccc2ccccc12	16115375	XLJCOYLNKDONDE-HMHIXTCJSA-N	477.498	3.464	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	16265255	ZZISQHWOSRDLHI-OAQYLSRUSA-N	458.486	3.079	30	50	JGEA	
O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	225750847	YCVXBBKFPLJMEB-MQYQWHSLSA-N	487.324	3.500	30	50	JGEA	
CCOC(=O)/C(=N\Nc1ccc(Cc2ccc(N/N=C(/C(C)=O)C(=O)OCC)cc2)cc1)C(C)=O	8398450	LMYAXCOSZKGTCC-UNVYMFJTSA-N	480.521	3.117	30	50	JGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(I)cc1	9272500	FGYZJWVZPSWEII-OAHLLOKOSA-N	453.232	3.109	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33834404	YHMWXTIQPNOAHL-YFZFPPMRSA-N	459.514	3.409	30	50	JGEA	
CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	2539229	AQHGGWPKXOCXAB-FQEVSTJZSA-N	468.531	3.254	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1	19723419	JJOBZQJBQLUDJB-ZKYUUJBMSA-N	459.514	3.409	30	50	JGEA	
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	100059363	JWNVEWPCHLOLHW-GJGWFLCUSA-N	479.562	3.430	30	50	JGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3cccnc3)C2)c1	14534175	MPPWSSCWJLCZQT-HHHXNRCGSA-N	497.595	3.274	30	50	JGEA	
CCCCCCCCCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	100692591	MKUHVHSTZXRJRD-UHFFFAOYSA-N	466.630	3.496	30	50	JGEA	
COc1cc(OC)c([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1OC	716999	XOHGTLGSUMEDSM-IQMFZBJNSA-N	457.523	3.403	30	50	JGEA	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	9262312	KXTQCNDRMOZNIH-UHFFFAOYSA-N	470.486	3.423	30	50	JGEA	
C=CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)c3cccc(OC)c3)n2CC1	11973177	RWPZDQFOMMOZGK-LJQANCHMSA-N	461.566	3.401	30	50	JGEA	
O=C(C#Cc1ccccc1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1	12151678	QJYGJSHLJRMOBI-MUUNZHRXSA-N	498.608	3.423	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	19884232	SAYRWGPMIXNJLM-JOCHJYFZSA-N	486.952	3.268	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C	253502217	RDTYFNDRVBLKAX-MGZRCBFXSA-N	488.577	3.494	30	50	JGEA	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	3789788	XFILPEOLDIKJHX-QYZOEREBSA-N	477.652	3.098	30	50	JGEA	in-man
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	19957014	VNHHTAOMTJTVJU-NRFANRHFSA-N	472.513	3.382	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccs2)cc1	22802018	KWLPZMHKRHGRBM-NRFANRHFSA-N	455.580	3.019	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3ccc(O)cc3)C(=O)C[C@H]1C)C2=O	824567110	LTBCVIRJHGFUEQ-GCDIKMDFSA-N	485.920	3.271	30	50	JGEA	biogenic
CCOC(=O)[C@H](C)Oc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC	16382620	MELIBFBBHNHQIY-ZBEGNZNMSA-N	471.373	3.170	30	50	JGEA	
C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2879832	GHYKGSRSTVMMLM-UHFFFAOYSA-N	457.537	3.381	30	50	JGEA	
Cc1c(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)c(=O)n(-c2ccccc2)n1C	6492272	OGJGQQZGZDSKDO-QGZVFWFLSA-N	469.954	3.386	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	33834224	OMOVMRSKTGXQRV-WHIIXXIBSA-N	457.523	3.270	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3cn(C)nc3C)CC2)C1=O	11868981	WEIHOLGGDHLIPG-HHHXNRCGSA-N	461.610	3.277	30	50	JGEA	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	257345449	JWRMHDSINXPDHB-XTXXGLNSSA-N	494.575	3.441	30	50	JGEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	2838683	KLIADGIUZKYAMT-UHFFFAOYSA-N	456.351	3.314	30	50	JGEA	
COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]32)cc1OC	253487689	ODXRMYXJGOGYEL-DZEVBEBXSA-N	473.610	3.415	30	50	JGEA	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O	253529465	ZNZHLTOTLDWWGW-USQVXJIFSA-N	490.641	3.271	30	50	JGEA	biogenic
C[C@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(Sc3ccc(C#N)cn3)n2)C[C@@H](C)O1	1875391188	PGTUTAXJRWAOPZ-OKILXGFUSA-N	462.564	3.321	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	35898289	WODLHXOBZNBHGL-RBQRDFNRSA-N	471.550	3.278	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(F)c1	239038769	DWXGLRQTENJLJN-XWRIVVANSA-N	459.514	3.407	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C	9270761	FHMVEUBTZROZNV-QFIPXVFZSA-N	454.523	3.248	30	50	JGEA	biogenic
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br	15722469	PGUIRACBVLQZRI-LFIBNONCSA-N	455.264	3.136	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(C)c(O)c(C(=O)O)c3)C(=O)[C@@]12C	820386091	WGMAGQZTZPMZTI-LJZAYONRSA-N	493.468	3.393	30	50	JGEA	biogenic
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795544	LYOWQIKNJFPZGW-SFHVURJKSA-N	461.540	3.338	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccco1	8834750	PMOSVOJDOBMEGK-GOSISDBHSA-N	451.306	3.497	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(F)c1	20561369	DWXGLRQTENJLJN-RFVSGWPVSA-N	459.514	3.407	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C	253531336	PDHOCZMPAGFXIP-QQCAIEMRSA-N	488.625	3.477	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1	239402829	RFFABSVRIIQNAI-DLQQFWPKSA-N	469.534	3.500	30	50	JGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492193	QMHLPEHSTBFMGO-VGVQVQFBSA-N	474.598	3.231	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1	4787309	LSQLDXAFCUIEAR-QHLBDZCJSA-N	492.366	3.252	30	50	JGEA	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(Br)cc2)NC1=O	9763194	PHUAURSOLNJUSX-PPAWOMOGSA-N	462.325	3.424	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nn[nH]n3)C[C@@H]1C)C2=O	888089925	PWFLALVIKWXRTL-RULNZOCKSA-N	481.896	3.456	30	50	JGEA	
Cc1c(C(=O)N(C)C)sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1C#N	2780932	RYAOZGGKERBKTN-UHFFFAOYSA-N	464.267	3.397	30	50	JGEA	
CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)C)ccc1-2	3077754	YEVHGIMPIBGPJG-UHFFFAOYSA-N	465.597	3.047	30	50	JGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20057731	CSLTWAMPXHGZSU-QHCPKHFHSA-N	450.535	3.386	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253531338	PDHOCZMPAGFXIP-UYJNRJMHSA-N	488.625	3.477	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)C2	96851291	DBXUOFHTINJTEI-LJQANCHMSA-N	479.522	3.262	30	50	JGEA	
COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@](C#N)(C(=S)NC1=O)[C@@H]2c1ccc(Cl)cc1	227133164	MEYFXNMFPWKJOQ-CDNPAEQRSA-N	453.951	3.066	30	50	JGEA	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC	2988818	XCTASCWOQNQLRO-MHWRWJLKSA-N	468.849	3.115	30	50	JGEA	
CN1C[C@H](OS(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1CNS(=O)(=O)c1ccc(F)cc1Cl	240555658	GWZIKXCXJUFRQW-UONOGXRCSA-N	515.387	3.028	30	50	JGEA	
CC(=O)N1CCc2nc(SCC(=O)Nc3cccc(C#N)c3)c(C#N)c(C(F)(F)F)c2C1	664052	KSZQPDCJJPLBEO-UHFFFAOYSA-N	459.453	3.479	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	95346319	GVXLQXWSPIBKGS-JOCHJYFZSA-N	492.488	3.477	30	50	JGEA	
CC(C)n1c([C@H](C)Nc2ncnc(N)c2C#N)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O	205957551	OBHAYOJCPNWKBL-HNNXBMFYSA-N	455.522	3.365	30	50	JGEA	in-vitro
C=CCN(c1ccc(C(=O)Nc2ccc(I)cc2)cc1)S(C)(=O)=O	1111262	INRGIIRCRNAWGJ-UHFFFAOYSA-N	456.305	3.496	30	50	JGEA	
COc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1OC	20159678	FRCVHQRNIAAGON-XQNSMLJCSA-N	489.575	3.207	30	50	JGEA	
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O	299760563	HSIYSDQOFJRCMI-MHZLTWQESA-N	455.514	3.232	30	50	JGEA	
COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C[C@@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)c1	2872388	DAHSBNSMLWOEBL-HJPURHCSSA-N	480.483	3.391	30	50	JGEA	
C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(OC)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12	72099153	AYSHRBCEMWANHR-KMWHABIXSA-N	456.491	3.416	30	50	JGEA	in-vitro
C[C@H](Cc1ccc([N+](=O)[O-])cc1)[n+]1cc(/N=C(\O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])on1	135914496	AAAUFNDHYBYDKK-LLVKDONJSA-O	458.367	3.148	30	50	JGEA	
COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)cc1OC	253487691	ODXRMYXJGOGYEL-OZMPTSGRSA-N	473.610	3.415	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	13583601	FQAUAVAMGIHDNZ-QHCPKHFHSA-N	495.532	3.212	30	50	JGEA	
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC	65364902	IJAFVRJIDPXPIO-SFHVURJKSA-N	458.522	3.066	30	50	JGEA	
CCOC(=O)c1ccc(NC(=O)COc2ccccc2[C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1	15932077	LXIYECOMRZWUML-QFIPXVFZSA-N	451.479	3.098	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN([C@@H](C)CCn3cccn3)CC2)C1=O	12218592	BOVOIARPIQDLGB-FNZWTVRRSA-N	465.573	3.069	30	50	JGEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)C1=O	20211854	WUPPYNKSFHTVIP-XMMPIXPASA-N	455.534	3.150	30	50	JGEA	
CC1=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CC(C)C)N=C2C=C1	334158521	SRXLYIQVSJCVNN-ZTEXPGAHSA-N	492.648	3.496	30	50	JGEA	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1OCC	16192369	DKTDOPZCWVWAPP-ATVHPVEESA-N	493.463	3.093	30	50	JGEA	
COc1ccc(/N=C2/S[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)CC(=O)N2C)cc1	83309689	XQKNVAZTTOOSDB-XUKXGFMLSA-N	456.543	3.135	30	50	JGEA	
O=C(N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(F)cc1	2192508	SEWLSQCBQWMMFN-MRXNPFEDSA-N	465.281	3.469	30	50	JGEA	
COc1ccc([C@@H](CNS(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)N(C)C)cc1OC	1857799547	JMWJWEDHQJTSBY-LJQANCHMSA-N	470.551	3.120	30	50	JGEA	
N#Cc1ccc(-c2cc(N3CCN(C(=O)NCc4ccc(-n5ccnc5)c(F)c4)CC3)n[nH]2)cc1	1875328195	FFMRDQIDWAYWIJ-UHFFFAOYSA-N	470.512	3.305	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl	8859384	DIXAUGHDOSTKSG-OAQYLSRUSA-N	474.916	3.398	30	50	JGEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1	8858551	ZLUATGOHFWWACT-JOCHJYFZSA-N	454.498	3.135	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC	19723359	GGMCUTIAFABYPX-GNSUPJDDSA-N	471.550	3.278	30	50	JGEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	2837707	CTDLUFZJBVFFNX-UHFFFAOYSA-N	455.458	3.026	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Br	4788336	KIQSPOBPEDAXME-WILYLXEWSA-N	492.366	3.252	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1	13536622	OWJRNQWWFGEPMU-NRFANRHFSA-N	469.494	3.229	30	50	JGEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1	16212930	VFXUYZIUFIYGDO-XMMPIXPASA-N	496.560	3.344	30	50	JGEA	
N#Cc1ccncc1N1CCN(C(=O)NC[C@@H](C(=O)OCc2ccccc2)c2ccccc2)CC1	1875345892	LVOOVTFYROQFBM-XMMPIXPASA-N	469.545	3.312	30	50	JGEA	
CCN/C(=N\CCc1ccc(OC)c(OC)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	8854565	CCWAZUDJXXWRCT-HXUWFJFHSA-N	459.543	3.416	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)CC2)C1=O	12151087	JZVJFCAYLOOUSF-NDEPHWFRSA-N	487.604	3.476	30	50	JGEA	
Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1[N+](=O)[O-]	917748738	VLKHNAIMHLYPDZ-UZYVYHOESA-N	486.959	3.170	30	50	JGEA	
N#Cc1cn(-c2ccc(NC(=O)c3csc(-c4cnn(-c5ccccc5)n4)n3)cc2)[nH]c1=N	1875353499	VDMGCGDRFISJSV-UHFFFAOYSA-N	453.491	3.113	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(CCO)CC1)[C@H]2c1ccco1	20019551	MXJQTTAKFQKFOI-SANMLTNESA-N	478.593	3.033	30	50	JGEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)n1	2970422	ZYMUPVLIXBQFGR-UHFFFAOYSA-N	494.602	3.380	30	50	JGEA	
CN(C)C(=O)c1cncc(C(=O)NC[C@H]2CN(c3cccc(F)c3C#N)Cc3ccccc32)c1	1875360956	NXBAZWUDMCVJEM-FQEVSTJZSA-N	457.509	3.328	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	15319801	LJQKSAIRVJCXHL-POHGFMBCSA-N	475.614	3.331	30	50	JGEA	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3cccc(NC(C)=O)c3)NC2=O)cc1	15767608	UCLYDQVYBLSZEP-SODVTCOWSA-N	467.551	3.384	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C	9270764	FHMVEUBTZROZNV-JOCHJYFZSA-N	454.523	3.248	30	50	JGEA	biogenic
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	1082013	XHPWSQRIWHAMLP-ASSNKEHSSA-N	456.451	3.014	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1	2678677	RKLXORJKURWZAL-LUDQZLGDSA-N	465.600	3.092	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1C	9271666	GKJCEWCYEBJFKE-NRFANRHFSA-N	454.523	3.161	30	50	JGEA	biogenic
C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	33678072	NTTBKFVIIBWXRJ-SBSYXSKNSA-N	456.593	3.004	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1	1848443863	WKLRZGYAAPJBIA-BIWZQEAASA-N	467.562	3.041	30	50	JGEA	
CCOC(=O)/C(=N/Nc1ccc(C(C)=O)cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1	12562186	HHZWQGLWOMELGS-YZSQISJMSA-N	497.920	3.374	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1	16731801	YFQOPJQWZUJZPA-QFIPXVFZSA-N	453.491	3.493	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	16426636	QUWMKIYLGIGRKI-UHFFFAOYSA-N	496.549	3.350	30	50	JGEA	
NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1	253471789	ZTXRAAOYZWCNSZ-JOCHJYFZSA-N	498.507	3.433	30	50	JGEA	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253499873	QJQTUBVOEIHWIT-PJIOFBRASA-N	459.583	3.437	30	50	JGEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492210	XWTLPRSYBCVQIV-STAHXUEISA-N	456.583	3.275	30	50	JGEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(Cc5cccc6cnccc56)CC4)cccc3C2=O)C(=O)N1	2325897003	MCSILUYMWKVEEV-HHHXNRCGSA-N	492.579	3.260	30	50	JGEA	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc(Cl)cc3nc2O)[C@H](O)c2ccccc2O)cc1	5315652	LIHRPKOSEVISQS-FILJVYHVSA-N	498.948	3.419	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1	2055126	JKARNFYYDVTNBI-SFHVURJKSA-N	466.328	3.321	30	50	JGEA	biogenic,in-vitro
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9991888	ZJTWYEUEAKUMEW-XMMPIXPASA-N	478.545	3.171	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCO)c(OC)c1	2927545	GCBZVWOXSONIML-JOCHJYFZSA-N	461.580	3.331	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1Cl	20262799	MNXLTQMYAXDUNC-QFIPXVFZSA-N	486.952	3.268	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	35898363	RKGTTWCPKNBJOY-YFZFPPMRSA-N	486.521	3.096	30	50	JGEA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)ON1C(=O)CCC1=O	888104173	KRDYRAOPWWJERD-INIZCTEOSA-N	478.498	3.044	30	50	JGEA	
C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	2342336	RJXKNAUJSJAXEV-WOJGMQOQSA-N	478.555	3.423	30	50	JGEA	
Cc1cccc(NC(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)c1	2325896596	ATPXDGZGEFVPOI-XMMPIXPASA-N	484.556	3.052	30	50	JGEA	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	2807679	YTMQIZQPJSISQA-PXLXIMEGSA-N	460.533	3.084	30	50	JGEA	
COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCN1CCOCC1	8859483	GSZIMUQCYXFHEU-FQEVSTJZSA-N	471.579	3.069	30	50	JGEA	
Cc1c(NC2=C(C(=O)c3ccccc3)NS(=O)(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	8985808	ROAOPYGOYBCASE-UHFFFAOYSA-N	486.553	3.440	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	35202707	AELYXPHVQBVSNR-WHIIXXIBSA-N	465.502	3.359	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	35898301	YLTGYIUETPWPMK-MMACOIQUSA-N	459.514	3.409	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H]3Cc4ccccc4O3)C(=O)[C@@]12C	253397435	BKXQDHDVVQIJRU-WTTVNHAESA-N	475.497	3.162	30	50	JGEA	biogenic
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2	14540465	OQGQWGQCPNZMHI-LJQANCHMSA-N	463.607	3.312	30	50	JGEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1	20135375	GJTDBUYJHQCWDY-HSZRJFAPSA-N	450.535	3.304	30	50	JGEA	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20262999	IMYRNZUAMVZWFZ-QFIPXVFZSA-N	454.523	3.367	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3-c3nn[nH]n3)C[C@H]1C)C2=O	888089924	PWFLALVIKWXRTL-QVQLBTGDSA-N	481.896	3.456	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1OC	8836331	SCSYJXQEBQIXEO-NRFANRHFSA-N	472.563	3.066	30	50	JGEA	
CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1NC(=O)c1nn(CC)cc1Br	2836730	XWADTJFBKBXSON-UHFFFAOYSA-N	457.288	3.152	30	50	JGEA	
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(C#CC(C)(C)O)c2)CCO3)CC1	12338068	SMOZUNLNKKSISS-UHFFFAOYSA-N	490.600	3.229	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	22942215	ACRVGYBREMVTQN-OAQYLSRUSA-N	490.387	3.486	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492013	FITFJYXJRDHVFM-AZLVNMAYSA-N	494.632	3.365	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	16730989	TZPWOWFSABKCFV-QFIPXVFZSA-N	499.495	3.043	30	50	JGEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	13583004	LVPUXVOTGHFUAA-DEOSSOPVSA-N	464.562	3.477	30	50	JGEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264138	XMYQRICRQAJSNF-QHCPKHFHSA-N	466.509	3.301	30	50	JGEA	
Cc1cccc(-c2nnc(N3CCC[C@@](C)(C#N)C3)n2Cc2ccc(S(C)(=O)=O)cc2)n1	1751618465	SBSNCRJRVYKYDD-QHCPKHFHSA-N	450.568	3.230	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8779426	IFSVTLYIXKTIKL-QHCPKHFHSA-N	450.535	3.304	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@]12C(=O)Nc1ccccc12	9234344	BUPYECCNEBEBNK-YVORESIASA-N	490.512	3.058	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccccc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	226818403	WIXGEDWAWMYIHU-QTLGCAHFSA-N	479.627	3.381	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	20561148	ZIHPUMJJFHGKEO-CYFNAFFESA-N	457.523	3.270	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(C(F)(F)F)cc1F)C2	14748297	LEPYHHJRZHSNQN-KRWDZBQOSA-N	466.479	3.347	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	19883796	AZIYUGAVXKDSFX-NRFANRHFSA-N	469.469	3.035	30	50	JGEA	
CCOC(=O)[C@@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2	137913110	IICTUWQEJNGWCU-PNOKTZNYSA-N	482.533	3.480	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3cn4c(n3)SCC4)C[C@H]1C)C2=O	824566906	GTAGBVXWMJOQDK-XFNZEKPQSA-N	475.954	3.256	30	50	JGEA	biogenic
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795543	LYOWQIKNJFPZGW-GOSISDBHSA-N	461.540	3.338	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2880222	DRLKTJMMSDDHAA-UHFFFAOYSA-N	467.507	3.286	30	50	JGEA	
COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCCO5)CC3=O)n2)cc1OC	13552684	WVKZLIPUINMBNY-UHFFFAOYSA-N	451.504	3.315	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	19800477	UNWZRQMAYPRWKL-YJADQXIJSA-N	494.544	3.121	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC	20561724	WODLHXOBZNBHGL-GNSUPJDDSA-N	471.550	3.278	30	50	JGEA	
C[C@@](O)(c1cn([C@H]2CCN(c3sccc3C#N)C2=O)nn1)c1ccccc1Br	2325776514	UENVCEPIZQQBGV-KXBFYZLASA-N	458.341	3.208	30	50	JGEA	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1	8827086	QYKATHOVRHVQNG-HSZRJFAPSA-N	478.524	3.082	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccccc1C(F)(F)F)C2	14733589	HURCVOZJDNBGIS-GOSISDBHSA-N	461.532	3.123	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8779134	FCFBRDAKUSXICX-QHCPKHFHSA-N	495.532	3.293	30	50	JGEA	
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	19799128	FDSNUFNWXGMMFV-OAHLLOKOSA-N	488.683	3.462	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C	1772491797	RDTYFNDRVBLKAX-HPJFAXBUSA-N	488.577	3.494	30	50	JGEA	
COc1ccccc1N1CCN(c2oc(CCCN3C(=O)c4ccccc4C3=O)nc2C#N)CC1	1857800663	PFSNZLQSJLOZAT-UHFFFAOYSA-N	471.517	3.110	30	50	JGEA	
CCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	1772491646	PRPXCRUSCCGVNS-XKNZURQXSA-N	462.558	3.247	30	50	JGEA	
N#Cc1cn(-c2ccc(NC(=O)[C@@H]3CCO[C@H]3c3cnn(-c4ccccc4F)c3)cc2)[nH]c1=N	1875352699	ASIUILHWNSKEMU-KNQAVFIVSA-N	457.469	3.198	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(F)c3)oc12	8834975	JVJYDNAHUNCVAN-QFIPXVFZSA-N	480.492	3.491	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	8897819	CYJIITSUMIYUJJ-HSZRJFAPSA-N	495.532	3.212	30	50	JGEA	
O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2	19944679	QWORYGHUGWRASO-UHFFFAOYSA-N	462.281	3.450	30	50	JGEA	
Cc1c(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)c(=O)n(-c2ccccc2)n1C	6492271	OGJGQQZGZDSKDO-KRWDZBQOSA-N	469.954	3.386	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@]12C(=O)Nc1ccccc12	9266663	YLFHRVNKKNASFO-HAWMADMCSA-N	460.486	3.050	30	50	JGEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)n1	100114415	KFGYFSCUXXZTOS-KTKRTIGZSA-N	452.492	3.431	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1	230060822	DARMLEKYZGGPMD-IPVQETTRSA-N	450.498	3.336	30	50	JGEA	
COC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@]2(OC(C)=O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]21	253534209	PLXIRGXEHLMZNZ-ZROISQIGSA-N	486.561	3.128	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	9007842	NBZCETKTIYDGIZ-NRFANRHFSA-N	453.495	3.442	30	50	JGEA	
Cc1nonc1/N=C\c1cc(I)cc(I)c1O	100151971	JAUPBQPGQMPEAD-PQMHYQBVSA-N	454.993	3.043	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	239009576	AVOLXWSXHSTXCX-ONTRVFCTSA-N	486.521	3.176	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	4788301	KIQSPOBPEDAXME-OEPMTFCVSA-N	492.366	3.252	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	8926810	KZJKCRZHQSUKOT-QHCPKHFHSA-N	466.534	3.004	30	50	JGEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(F)cc3)c2C(=O)OC)C1	14995009	GHJYXQBPVQGNDG-UHFFFAOYSA-N	466.556	3.003	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(F)c1	16393054	GSEIZMLWQZZBRV-UHFFFAOYSA-N	485.541	3.281	30	50	JGEA	
CCOC(=O)COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	8828874	BBQFNTOCZUUUKC-SFHVURJKSA-N	455.305	3.007	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC	101925808	UGLSUCKRRFVCHF-ORPRQENYSA-N	457.523	3.268	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc4ccccc4[nH]3)C(=O)[C@@]12C	253411691	OYMARCYMUBSPET-CTSWPSOHSA-N	473.485	3.235	30	50	JGEA	biogenic
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CSc2nnnn2C)cs1	12412769	OJPXXNBBEROJGM-MRXNPFEDSA-N	475.596	3.054	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	2678683	AJFVMCNJNBUCEW-FNGUVFISSA-N	482.583	3.043	30	50	JGEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(CC(=O)OCC)cs1	20167790	IDPZJHOJTCHDRM-UHFFFAOYSA-N	457.581	3.348	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3-c3nn[nH]n3)C[C@@H]1C)C2=O	888089923	PWFLALVIKWXRTL-BSNNYGBQSA-N	481.896	3.456	30	50	JGEA	
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc2c(c1)OCO2	1425728	LYLFHLRNUWVKBN-FQEVSTJZSA-N	466.519	3.262	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	8859343	WDGNCKRDJYBKLP-XMMPIXPASA-N	496.560	3.013	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492535	ZLCYIEHMEHJOFC-SBKUPDRLSA-N	474.598	3.089	30	50	JGEA	
O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)NC[C@H]1CC[C@H](C(=O)O)CC1	245324894	BVRAUGOZWGUPSD-UAKBNXIOSA-N	479.485	3.418	30	50	JGEA	
Cc1cccc(NC(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)c1	2325896595	ATPXDGZGEFVPOI-DEOSSOPVSA-N	484.556	3.052	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	8926840	KBFJEZTYTRJZLN-XMMPIXPASA-N	462.546	3.470	30	50	JGEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)CC1	14539646	BXHLMTZVDDWWAY-HSZRJFAPSA-N	464.610	3.116	30	50	JGEA	
CN(C(=O)CO/N=C(/c1ccccc1)c1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1	146117303	VHDUUXNHZLBGHQ-GNVQSUKOSA-N	459.550	3.180	30	50	JGEA	
CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	208774746	WDENQIQQYWYTPO-LJQANCHMSA-N	465.517	3.313	30	50	JGEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccncc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	229877067	WRXHDFOIONYSGJ-HSALFYBXSA-N	463.515	3.492	30	50	JGEA	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	238809114	JTSDBFGMPLKDCD-ARFDTMHISA-N	869.147	3.341	30	50	JGEA	biogenic,investigational
CCOC(=O)c1ccc(NC(=O)COc2ccccc2[C@H]2NC(=O)NC(C)=C2C(C)=O)cc1	15932079	LXIYECOMRZWUML-JOCHJYFZSA-N	451.479	3.098	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC	20561045	VZPWBHZLDXJJGH-NQZBTDCJSA-N	457.523	3.270	30	50	JGEA	
O=C(COc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1)ON1C(=O)CCC1=O	103609421	FGUGYEPDPJYHAU-UHFFFAOYSA-N	487.420	3.249	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	229938534	NIKGDTUCQBHUSZ-UMYPPIJSSA-N	457.523	3.356	30	50	JGEA	
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	254311182	QWGGBHGFMADIOT-JSDVHBNOSA-N	466.328	3.208	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C	8926889	YQEVUANAAFXQNF-XMMPIXPASA-N	479.577	3.335	30	50	JGEA	
O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21	724640	VLSSKHUPIUKHKR-UHFFFAOYSA-N	451.331	3.176	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F	2399434	KPHYDLMOXLKURN-IVZQSRNASA-N	450.457	3.382	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	2846996	JKBUEKVENUVMNU-UHFFFAOYSA-N	484.513	3.481	30	50	JGEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)CCCC2	6229145	SGLMRGDKZNAENH-UHFFFAOYSA-N	480.575	3.154	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1	20561566	JCXBDSNHGBWWID-GNSUPJDDSA-N	471.550	3.278	30	50	JGEA	
CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)C#Cc1ccccc1)CC2	12456847	WUNNKKHCSBIVBT-SXOMAYOGSA-N	465.553	3.493	30	50	JGEA	
N#Cc1ccc(-c2csc([C@H](C#N)C(=O)C3CCN(c4cccc(C(N)=O)n4)CC3)n2)cc1	1875351363	TUXNSIBTXULETI-GOSISDBHSA-N	456.531	3.269	30	50	JGEA	
C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	8828883	CDOMCOPCMGZESS-OAQYLSRUSA-N	484.578	3.116	30	50	JGEA	
CC#CCN(C(=O)CC(C)(C)n1cc(CN(C)S(=O)(=O)c2ccc(C)cc2)nn1)C1CCCC1	1875360876	MZTPFHHAINGHEO-UHFFFAOYSA-N	485.654	3.327	30	50	JGEA	
O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)NC1=O	12466228	XVTHQBIOHKUHPS-PPAWOMOGSA-N	462.325	3.424	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)ccc1OC	101914160	HUDXMJQZAVOTBN-JBZDTAIVSA-N	457.523	3.268	30	50	JGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1	908092	RAKXHCKAFMIWGI-JOCHJYFZSA-N	477.542	3.110	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1	2057157	YWONZHJBQOFYIN-GOSISDBHSA-N	467.303	3.449	30	50	JGEA	
COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C[C@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)c1	2872386	DAHSBNSMLWOEBL-MWTRTKDXSA-N	480.483	3.391	30	50	JGEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O	9327460	WOGBHHBRXFTZJM-BHGWPJFGSA-N	457.321	3.235	30	50	JGEA	
NC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	102299976	ZBNMKIWFOPKOGJ-ZMDBSYECSA-N	468.465	3.104	30	50	JGEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2OC)OCO3)C1	252441074	DLCGTRRSJFARFD-OGJPMFGRSA-N	454.499	3.004	30	50	JGEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3nc(C(C)C)no3)C(=O)[C@@]12C	253413681	VKMMKIYIAGFGIK-FPNTXNJKSA-N	495.532	3.297	30	50	JGEA	biogenic
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1	9262004	IESHSPRPHQSQDW-UHFFFAOYSA-N	469.542	3.315	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	20231328	TWDYZPNKJPIVGQ-IBGZPJMESA-N	459.886	3.397	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(O)c2)cc1F	95875801	QTECXMUKOYAGID-NRFANRHFSA-N	451.454	3.405	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	8738695	HFEFJIVYFXTQJF-NRFANRHFSA-N	456.564	3.446	30	50	JGEA	
CC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	16310036	DKCBNEJNHZPIEH-FYVWFZHESA-N	484.603	3.340	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)cc1	16805457	XVWMTVUWSARLLY-GFCAVMEOSA-N	496.610	3.051	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3OCCc4ccccc43)C(=O)[C@@]12C	253414669	YEDQZACDTGASLV-KXPHBCHPSA-N	489.524	3.472	30	50	JGEA	biogenic
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	20189181	ALYHXPPXLLOMNU-DEOSSOPVSA-N	479.577	3.478	30	50	JGEA	
COc1ccc(S(=O)(=O)N2CCN(c3oc([C@H]4C[C@H]4c4ccccc4)nc3C#N)CC2)cc1	170623641	YNQWOWWYGQNPGY-SFTDATJTSA-N	464.547	3.337	30	50	JGEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	9239926	QHPXDCDFPBGSJM-NRFANRHFSA-N	481.505	3.479	30	50	JGEA	
NC(=O)C1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)CC1	21722063	MQHFNDZQCNBRTK-DEOSSOPVSA-N	464.591	3.452	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1C	8836983	LOJSEJCBZUWIIB-XMMPIXPASA-N	480.561	3.313	30	50	JGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8892327	WLIIDEMGUZJDRW-OAQYLSRUSA-N	493.497	3.334	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cn(CC)nc3C)CC2)C1=O	11786917	UJZDMMLLXYPGEF-MHZLTWQESA-N	461.610	3.370	30	50	JGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(c3ccccc3)C(=O)C1)C2	14538453	FVSFXECAYFKECN-QFIPXVFZSA-N	461.610	3.291	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1cccnc1	16399983	CWXPYJZDUHNKJV-TYCQWZJGSA-N	450.491	3.389	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	19723368	RKGTTWCPKNBJOY-UQIDSAAFSA-N	486.521	3.096	30	50	JGEA	
N#CCN1C(=O)[C@]2(Nc3ccccc3-c3nc(=O)c(-c4ccc(F)cc4)nn32)c2ccccc21	952963817	KWDPQUNAOPNHJU-VWLOTQADSA-N	450.433	3.108	30	50	JGEA	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN1CCOCC1	9019566	BQHRBRWTYIDDBP-DEOSSOPVSA-N	480.561	3.313	30	50	JGEA	
C=CCOc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1	11913023	XSOPXJDSYGAUBN-FIPFOOKPSA-N	490.604	3.485	30	50	JGEA	
CCCCOc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1	16677863	ARJUJMDLHUOXTQ-UHFFFAOYSA-N	452.330	3.263	30	50	JGEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccccc2)=C(O)C1=O)c1ccccc1	217979171	ZXGOQPARXVLTOY-HDICACEKSA-N	464.470	3.456	30	50	JGEA	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	2838026	GLOXBAMMXXTTTH-UHFFFAOYSA-N	494.529	3.345	30	50	JGEA	
C=CCc1ccccc1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	95863072	YRMGKUZRKWDWIE-XMMPIXPASA-N	499.611	3.222	30	50	JGEA	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252680241	XWTLPRSYBCVQIV-KPUBRDRKSA-N	456.583	3.275	30	50	JGEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	8926654	SOCWPSCVYLWQAW-RUZDIDTESA-N	493.604	3.370	30	50	JGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)cc1	8442707	IEMRDKILTIUGPZ-UHFFFAOYSA-N	459.593	3.114	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	8836900	CYJIITSUMIYUJJ-QHCPKHFHSA-N	495.532	3.212	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1	9042805	DYVHHNWCBGWTHT-QFIPXVFZSA-N	454.523	3.161	30	50	JGEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	15885083	GHYBULTUBLSRSM-GAJHUEQPSA-N	481.501	3.232	30	50	JGEA	
O=S(=O)(O)c1ccc(N/N=C/c2cccc(/C=N/Nc3ccc(S(=O)(=O)O)cc3)c2)cc1	16133834	TVJLTRPGCGTRTQ-JFMUQQRKSA-N	474.520	3.072	30	50	JGEA	
COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCCOc2ncccc2C#N)cc1	2049513334	BILYRODVBOPWDT-UHFFFAOYSA-N	459.458	3.374	30	50	JGEA	
C=CCN(C(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1)[C@@H]1CCS(=O)(=O)C1	12281977	ODSMKCSYLVQEDD-XMMPIXPASA-N	492.601	3.177	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c(C)c1	19929373	YVAIAENQMJEDKZ-NRFANRHFSA-N	454.523	3.161	30	50	JGEA	
N#Cc1ccc(-c2csc([C@@H](C#N)C(=O)C3CCN(c4cccc(C(N)=O)n4)CC3)n2)cc1	1875351364	TUXNSIBTXULETI-SFHVURJKSA-N	456.531	3.269	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F	2399435	KPHYDLMOXLKURN-NYHFZMIOSA-N	450.457	3.382	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	12615873	XGCCEYZENVMYRP-HSZRJFAPSA-N	468.525	3.443	30	50	JGEA	
O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1	2082926598	VPKGRPLIIKOEHL-ZDUSSCGKSA-N	463.537	3.255	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	33939205	KGJXGMXOTREQKC-KZVLXBEFSA-N	490.581	3.372	30	50	JGEA	
CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)ON2C(=O)CCC2=O)cc1	71788214	UQLJTOVTUWDKCW-FQEVSTJZSA-N	468.506	3.309	30	50	JGEA	in-vitro
CN(C)C(=O)c1cncc(C(=O)NC[C@@H]2CN(c3cccc(F)c3C#N)Cc3ccccc32)c1	1875360957	NXBAZWUDMCVJEM-HXUWFJFHSA-N	457.509	3.328	30	50	JGEA	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20352252	XOWMPOFWFILYHM-YMGMXPECSA-N	489.572	3.061	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	257372724	BFZQLSPWJPPRJJ-MENBFPDCSA-N	464.628	3.182	30	50	JGEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c(OC(C)=O)c(OC)c1	217854982	QFWWLGYKBGTCAF-INIZCTEOSA-N	454.431	3.167	30	50	JGEA	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	33834317	IKVKCCJSKVHMFR-DYHNYNMBSA-N	487.549	3.279	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	33834377	CKSSBJZTFUVEOX-QPJICYPMSA-N	471.550	3.278	30	50	JGEA	
C=CCc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	6245368	XZJWVJVMVKFWNO-DJCXZETLSA-N	482.543	3.440	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1	17162544	JQXMMGSXNSTQMI-FQEVSTJZSA-N	492.981	3.205	30	50	JGEA	
COc1ccccc1[C@@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCN1CCOCC1	20168345	MMBZUTBSVRGWGB-HSZRJFAPSA-N	450.535	3.223	30	50	JGEA	
COc1cc(OC)c([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1OC	717002	XOHGTLGSUMEDSM-WNSKOXEYSA-N	457.523	3.403	30	50	JGEA	
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCCCCC1	1421762	DVQACKPKZRBBEG-UHFFFAOYSA-N	457.508	3.113	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl	8859385	DIXAUGHDOSTKSG-NRFANRHFSA-N	474.916	3.398	30	50	JGEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c(C)c2)cc1COc1ccccc1C(N)=O	20394978	SJYNQCFMSUWDSI-VULFUBBASA-N	467.547	3.302	30	50	JGEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O	14988414	ORTXPGHSWOZZIB-UHFFFAOYSA-N	458.518	3.168	30	50	JGEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859290	YWTUKRGHFQGFGB-HSZRJFAPSA-N	484.524	3.144	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	22942218	ACRVGYBREMVTQN-NRFANRHFSA-N	490.387	3.486	30	50	JGEA	
C=CCOCCCC(=O)N1CCC(=O)NCCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1	952878940	FGJRCUKVJCUSPT-UHFFFAOYSA-N	484.544	3.453	30	50	JGEA	
N#Cc1cnn(-c2cccc(C(=O)NCc3ccc(NC(=O)c4ccccc4O)cc3)c2)c1N	1875351616	CGBCSYVHURYIIJ-UHFFFAOYSA-N	452.474	3.214	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	33729048	JJOBZQJBQLUDJB-YFZFPPMRSA-N	459.514	3.409	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	35880478	MDYWTHSTWBMXGU-DYHNYNMBSA-N	457.523	3.270	30	50	JGEA	
C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S	13124850	HAAJPIJKVHMFJR-ZAORYEFMSA-N	478.665	3.375	30	50	JGEA	
C=CCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	39948101	MYXCEBCMHHBQMH-GHRIWEEISA-N	466.592	3.089	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1	3105208	RQNRZAKKFBEBLQ-UHFFFAOYSA-N	460.560	3.071	30	50	JGEA	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(I)c1	16226939	PYWZVKOIYTYLGX-UHFFFAOYSA-N	472.304	3.016	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	19911899	KQXPLHXBSWAPAE-QFIPXVFZSA-N	454.498	3.135	30	50	JGEA	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccccc1	2077059	OYIBHZBVQOMNHR-HYARGMPZSA-N	480.951	3.429	30	50	JGEA	
COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OS(=O)(=O)c1ccc(C)cc1	2775755	XRGXITWMEHATGL-HZHRSRAPSA-N	474.560	3.392	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN([C@@H](C)Cc3ccccn3)CC2)C1=O	11791075	UUIABLIMBOIJKK-DCFHFQCYSA-N	462.569	3.420	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	1772492590	PFYUSWKCIDXZRV-IARPGMJHSA-N	489.609	3.161	30	50	JGEA	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	16286364	WVWMAJVVHNAGCN-NYHFZMIOSA-N	465.506	3.448	30	50	JGEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1	19794711	JBTWRVWDORPGLH-MRXNPFEDSA-N	461.224	3.020	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(CCO)CC1)[C@@H]2c1ccccc1	20019555	BHCXFRDXJHPSLB-MUUNZHRXSA-N	488.632	3.440	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1OC	20363680	UREYGGMYDYSRCB-XFPJRNFQSA-N	457.523	3.268	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1	22185114	PDXKVWDNEQBJJW-OAQYLSRUSA-N	482.489	3.265	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3Cc3nn[nH]n3)C[C@H]1C)C2=O	888089716	AVWBNNXWVHPBGU-OIRASMEMSA-N	495.923	3.380	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc([N+](=O)[O-])c1	20193182	JKSQJDANYDWVOH-NRFANRHFSA-N	467.478	3.244	30	50	JGEA	
CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14540451	YDEFDJPBXZLGLM-UHFFFAOYSA-N	488.632	3.456	30	50	JGEA	
COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2=O)c1	14540548	KIRCDWKEAMHEEJ-SANMLTNESA-N	490.600	3.097	30	50	JGEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20136001	UQBBCVIBSBGECU-HSZRJFAPSA-N	466.534	3.004	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	257372730	BKULYGKWNYMZML-YDPSOPAUSA-N	490.597	3.117	30	50	JGEA	
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O	8915541	JIHOCCRDESSXRS-SQFISAMPSA-N	458.565	3.139	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	20561381	QCNZUIHJFRXXQC-ZKYUUJBMSA-N	486.521	3.178	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OC)cc1	2704125	ZTTVPIPUEADZNH-KZVLXBEFSA-N	490.581	3.372	30	50	JGEA	
CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)C[N@+](C)(CC(=O)OC)CC3)cc1OC	253390585	XZJFUHGPHLJXLY-SASRDABRSA-N	498.552	3.403	30	50	JGEA	biogenic
C[C@H](CC(=O)Nc1ccccc1NC(=O)C[C@@H]1C=CCC1)N=C1NS(=O)(=O)c2ccccc21	2325850636	DCUTVLPTKFZQJH-IAGOWNOFSA-N	466.563	3.437	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834360	QCNZUIHJFRXXQC-YFZFPPMRSA-N	486.521	3.178	30	50	JGEA	
COc1ccc(S(=O)(=O)N2CCN(c3oc([C@H]4C[C@@H]4c4ccccc4)nc3C#N)CC2)cc1	170623639	YNQWOWWYGQNPGY-RTWAWAEBSA-N	464.547	3.337	30	50	JGEA	
O=[N+]([O-])c1cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=NC3CCCCC3)[nH]2)c(O)c([N+](=O)[O-])c1	334161258	XJUOPYYTYDZIGE-YDZHTSKRSA-N	493.484	3.172	30	50	JGEA	
C[C@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(Sc3ccc(C#N)cn3)n2)C[C@H](C)O1	1875391187	PGTUTAXJRWAOPZ-KBPBESRZSA-N	462.564	3.321	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1Cl	13750786	SAUKPBXDKHTZFZ-LJQANCHMSA-N	462.955	3.321	30	50	JGEA	
COc1cc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	16265259	ZZISQHWOSRDLHI-NRFANRHFSA-N	458.486	3.079	30	50	JGEA	
COc1cc(S(=O)(=O)NC(=O)NCc2ccc(SC)c(C#N)c2)c(OC)cc1Cl	1875335486	ODAASFJBXQNIMS-UHFFFAOYSA-N	455.945	3.139	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	20561378	QCNZUIHJFRXXQC-UQIDSAAFSA-N	486.521	3.178	30	50	JGEA	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O	2828687	WATVURBPOUXYLJ-MDWZMJQESA-N	489.287	3.376	30	50	JGEA	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	17835451	ZANJFXCNXVPZKX-HUHXJTTESA-N	456.499	3.243	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C	253501591	LUJZZFFXIAUOSC-MUADMUKOSA-N	486.561	3.270	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1Cl	8892689	JEJQZUXIYAGSFK-HXUWFJFHSA-N	460.914	3.242	30	50	JGEA	
COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCN1CCOCC1	8859482	GSZIMUQCYXFHEU-HXUWFJFHSA-N	471.579	3.069	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccs2)cc1	22802013	KWLPZMHKRHGRBM-OAQYLSRUSA-N	455.580	3.019	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	8926819	RVUCVSQYHYLLMA-DEOSSOPVSA-N	479.577	3.062	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	4767662	NQJFZVVIOZDKDO-ZAOYMGCJSA-N	471.550	3.276	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1	104297955	PINQFTXGLPSWHX-PLSUDTJJSA-N	454.569	3.035	30	50	JGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492054	KHHOUARHSDWEKJ-XOGXLFQXSA-N	494.632	3.365	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F	2399436	KPHYDLMOXLKURN-OYHNWAKOSA-N	450.457	3.382	30	50	JGEA	
Cc1nn(CSc2nnc(C)n2/N=C/c2cc(O)ccc2Br)c(C)c1[N+](=O)[O-]	2733194	USOKNPGPWBRLAN-CNHKJKLMSA-N	466.321	3.408	30	50	JGEA	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253498194	KHHOUARHSDWEKJ-SLFZDRHWSA-N	494.632	3.365	30	50	JGEA	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	334160339	BHPLBFBPPMWNNJ-WKULSOCRSA-N	491.512	3.155	30	50	JGEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(Cc5cc6ccncc6s5)CC4)cccc3C2=O)C(=O)N1	2325896616	BGUVNQDZPCRUST-XMMPIXPASA-N	498.608	3.321	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1	18219733	ZCVYMLOIDHUJEE-UHFFFAOYSA-N	450.499	3.062	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C3(CC3)[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1	257357131	MFJJWZXBJXPXEW-SYEKYIBFSA-N	480.607	3.425	30	50	JGEA	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	9240191	TVQSYVIKBZLCLM-FQEVSTJZSA-N	450.447	3.479	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	33782065	MGFBNJMQROFRIL-YIKPVDIZSA-N	487.549	3.279	30	50	JGEA	
COc1cccc(CO[C@H]2CN(CC(C)C)C(=O)CN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1	14746194	HQIDUXGGYPZEQK-SANMLTNESA-N	492.616	3.343	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1cccnc1	35354306	CWXPYJZDUHNKJV-ZLGUVYLKSA-N	450.491	3.389	30	50	JGEA	
Cn1c(=O)c2c(nc(N/N=C/C(Br)=C/c3ccccc3)n2Cc2ccccc2)n(C)c1=O	2281715	HYOYMOOTKWJFTC-UTJVQRMUSA-N	493.365	3.316	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	16248111	ZJMKFFUTJRFNFV-FQEVSTJZSA-N	457.458	3.273	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	33709033	VDMZRWLMHIFZFH-VOSMRYOYSA-N	496.610	3.433	30	50	JGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	1082015	XHPWSQRIWHAMLP-ZSEKCTLFSA-N	456.451	3.014	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	6530742	VPIDTZUYMPWVNW-HSZRJFAPSA-N	465.550	3.169	30	50	JGEA	
C=C(C)COc1c(OC)cccc1[C@@H](CC(=O)OC)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	888090140	FAPJQRDVCDXZCJ-HXUWFJFHSA-N	481.549	3.487	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491627	OJYHNRLTVOVODH-ACFYTKLQSA-N	464.558	3.422	30	50	JGEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)c(OC)c1	1168340	LJXLOAJNRHEBOY-VMOHIOPYSA-N	468.962	3.495	30	50	JGEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1	334158178	VPKGRPLIIKOEHL-KWOOLARXSA-N	463.537	3.255	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1Cl	8859542	KONKOJVUTUZTTH-OAQYLSRUSA-N	471.941	3.044	30	50	JGEA	
C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(C(F)(F)F)c1)C2	14977535	WZDCEMCZPWCTNN-UHFFFAOYSA-N	488.509	3.216	30	50	JGEA	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	2784883	MPQMHZMDMCWFME-HZHRSRAPSA-N	487.559	3.034	30	50	JGEA	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20233911	RYRBUUHSWOLPCC-QFIPXVFZSA-N	486.590	3.456	30	50	JGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccccc2)cc1	13569107	JSCGIQSDFKGWRP-HSZRJFAPSA-N	497.617	3.001	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cc(F)cc(C(F)(F)F)c1)C2	96851290	DBXUOFHTINJTEI-IBGZPJMESA-N	479.522	3.262	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	20135447	UHCUQRWUXNBVDU-NRFANRHFSA-N	451.479	3.300	30	50	JGEA	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1OC	245227084	YTNXODAIHFCHJH-UFGVWKBYSA-N	492.313	3.086	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	253534417	GTECTIGXIMGLJQ-PGMJQFFSSA-N	476.541	3.037	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O	11786377	JKNPLXZWSZCWPS-NDEPHWFRSA-N	491.563	3.366	30	50	JGEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O	19956299	IOTVOKRKQUWHNZ-JOCHJYFZSA-N	454.523	3.248	30	50	JGEA	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20263002	IMYRNZUAMVZWFZ-JOCHJYFZSA-N	454.523	3.367	30	50	JGEA	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O	253529464	ZNZHLTOTLDWWGW-FYTAQFJCSA-N	490.641	3.271	30	50	JGEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1C	13451192	LOJSEJCBZUWIIB-DEOSSOPVSA-N	480.561	3.313	30	50	JGEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	13451284	MYOODCPUAWPMOH-DEOSSOPVSA-N	496.560	3.018	30	50	JGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)c1	14534174	MPPWSSCWJLCZQT-MHZLTWQESA-N	497.595	3.274	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	20561181	MDYWTHSTWBMXGU-DRWCTHJISA-N	457.523	3.270	30	50	JGEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13	253488050	WANWSAWPRCZBGT-PKFJQWBNSA-N	468.594	3.058	30	50	JGEA	
COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N	640556	HUVOMLJWPASEPZ-NUGSKGIGSA-N	459.247	3.224	30	50	JGEA	
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c2ccccc21	169620706	FCXAHKJGOQUZIQ-CWMLTSOLSA-N	480.362	3.365	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3ccncc3)C(=O)C[C@H]1C)C2=O	1857526298	YBRAVOGHFVQTFG-POFUFJBZSA-N	470.909	3.308	30	50	JGEA	
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NC3CCC(C)CC3)cc2)C1=O	537791	WIGIZIANZCJQQY-UHFFFAOYSA-N	490.626	3.278	30	50	JGEA	biogenic,fda
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccccc1	5295050	ULXAEBLDIRYEAY-MXAYSNPKSA-N	467.327	3.070	30	50	JGEA	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1	36132220	VAGJNKTZCCLEJQ-WSDLNYQXSA-N	470.877	3.165	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533970	VCFBNEFNDQSRKH-XTTUVGGNSA-N	488.650	3.185	30	50	JGEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	13427134	AAACZVOGYDEDSC-DEOSSOPVSA-N	480.561	3.313	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc(Br)c1OC	16115090	BBFIPLNDLSRUMA-RSFOSLOZSA-N	491.367	3.417	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	33834225	OMOVMRSKTGXQRV-DYHNYNMBSA-N	457.523	3.270	30	50	JGEA	
COc1ccc(N/C(=N\S(=O)(=O)c2ccc(NC(C)=O)cc2)Nc2nc(C)cc(C)n2)cc1OC	6101706	PFSHMXYJWNFCCI-UHFFFAOYSA-N	498.565	3.338	30	50	JGEA	
CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(B3OC(C)(C)C(C)(C)O3)cnc21	169746268	FPUMXGFVYQHELH-UHFFFAOYSA-N	470.184	3.418	30	50	JGEA	in-vitro
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)O	2947474	HGHKYSHJCSOORX-LICLKQGHSA-N	470.865	3.207	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1OC	20135185	YLEQMVIIOAMOAA-DEOSSOPVSA-N	480.561	3.313	30	50	JGEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c(OC(C)=O)c(OC)c1	217854915	QFWWLGYKBGTCAF-MRXNPFEDSA-N	454.431	3.167	30	50	JGEA	biogenic
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	9262323	ZRUYOOAFXXIMNF-UHFFFAOYSA-N	496.549	3.084	30	50	JGEA	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20029267	UXXPUPPBDCRHMI-OAQYLSRUSA-N	456.564	3.447	30	50	JGEA	
CC1=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CC(C)C)N=C2C=C1	334158519	SRXLYIQVSJCVNN-VVVAIOFOSA-N	492.648	3.496	30	50	JGEA	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1OC	13372208	NSRQBLDTVZEREK-ZHACJKMWSA-N	470.507	3.112	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	19955953	ILOCARWTRSNGOR-QFIPXVFZSA-N	484.549	3.251	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8858198	FTXYDSZYPBQXQZ-HSZRJFAPSA-N	495.532	3.294	30	50	JGEA	
CCOc1ccc(Cn2c(SCCCCC#N)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	12412224	BXEMEFJBLWPSKU-UHFFFAOYSA-N	471.583	3.065	30	50	JGEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	19723417	JJOBZQJBQLUDJB-UQIDSAAFSA-N	459.514	3.409	30	50	JGEA	
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@H]4CCS(=O)(=O)C4)c3O)C(=NCC(C)C)N=C12	2082931204	XIWQJJVRNASKHP-AWEZNQCLSA-N	492.648	3.496	30	50	JGEA	
CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)C[C@@H]3C	100079936	PUEQEMDTFPYCDY-HNNXBMFYSA-N	498.532	3.449	30	50	JGEA	in-vitro
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1	16649566	MFDYWKASFWEIDS-UHFFFAOYSA-N	459.593	3.361	30	50	JGEA	
C=CCc1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	95863073	YRMGKUZRKWDWIE-DEOSSOPVSA-N	499.611	3.222	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19884709	ZCUMIWPPKUYESR-OAQYLSRUSA-N	456.926	3.259	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	20190794	XJDWAWHFTQNWGF-CYFNAFFESA-N	459.564	3.302	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1	33834328	QUHPXANAAXFIJS-RBQRDFNRSA-N	471.550	3.278	30	50	JGEA	
CN(C)/N=C(\C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	102299746	GRVGPSVRMSDVRP-WTLNKKDZSA-N	487.472	3.257	30	50	JGEA	
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)C(=NCC(C)C)N=C12	2082931205	XIWQJJVRNASKHP-CQSZACIVSA-N	492.648	3.496	30	50	JGEA	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC(=O)O	2979301	HZDDPFLBASSZAM-XDHOZWIPSA-N	496.541	3.117	30	50	JGEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1	8858552	ZLUATGOHFWWACT-QFIPXVFZSA-N	454.498	3.135	30	50	JGEA	
C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCCOC)N(Cc2ccc(Cl)cc2)C1	32529703	OHVWQBASTMZBIW-GOTSBHOMSA-N	458.002	3.400	30	50	JGEA	
COC(=O)COc1cc(Cl)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC	1129294	HDKGSMIFKBQGER-NRFANRHFSA-N	460.939	3.420	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccc(C(F)(F)F)cc1)C2	14747039	HIQJRNVSQIVDMA-IBGZPJMESA-N	461.532	3.123	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	16266318	PNBUCLKLMNVMAS-JOCHJYFZSA-N	499.495	3.043	30	50	JGEA	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)[C@H]1c1cnn(C)c1C	252430920	SWRZOIVIYJFANO-RSQVHZFPSA-N	451.571	3.482	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491630	OJYHNRLTVOVODH-YXPJYEENSA-N	464.558	3.422	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35898336	WFYVXASYNUSJTP-ZMGZOTOVSA-N	457.523	3.356	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	8858196	YECHBMWXVFAABQ-JOCHJYFZSA-N	454.523	3.287	30	50	JGEA	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C1=O	1164646	SJGUULQQMIIUHM-XNTDXEJSSA-N	468.325	3.459	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(OC)c2OC)cc1	20606216	DBSFEUIAPMGJFO-UWJYYQICSA-N	453.491	3.470	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)cc1	2704364	HEENAFQYFUZNPU-PZHBDVNGSA-N	464.518	3.112	30	50	JGEA	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN1CCOCC1	13427514	BQHRBRWTYIDDBP-XMMPIXPASA-N	480.561	3.313	30	50	JGEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Br)=C\c1ccccc1)n2Cc1ccccc1	33336424	PKZURQVRZPRZKF-KBQPJMNWSA-N	479.338	3.305	30	50	JGEA	
Cc1ccc(S(=O)(=O)/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2C)cc1	100074431	WHUHEAYVVHFNOA-RLGXYTBFSA-N	492.376	3.371	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	9240189	TVQSYVIKBZLCLM-HXUWFJFHSA-N	450.447	3.479	30	50	JGEA	
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3ccco3)n2)sc2c1CCC2	20168357	JDVOPCLPAFEUQT-AWQFTUOYSA-N	460.541	3.301	30	50	JGEA	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3	628462	KEDOWFPVCXBVMR-UHFFFAOYSA-N	455.561	3.270	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](CO)NC(=O)c1ccccc1	2877923	VZWJAPISYTXSQD-FQEVSTJZSA-N	465.579	3.275	30	50	JGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1	17138531	PUVYBCNPHUIISR-JOCHJYFZSA-N	495.532	3.250	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(C(=O)OC)cc1	20193191	RHORHKIWYWUPJT-JOCHJYFZSA-N	480.517	3.122	30	50	JGEA	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(C2C3CC4CC(C3)CC2C4)[C@H]1c1cnn(C)c1C	20606406	TWAOMNWOFDTPQG-VXCXHNOLSA-N	463.582	3.482	30	50	JGEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(F)c(F)c3)c2C(=O)OC)C1	12279959	JCEGGCHEJGBAHC-UHFFFAOYSA-N	484.546	3.142	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	19858553	HIBTZXAZKZYBSE-PUCZYUMASA-N	481.526	3.411	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	17537218	UYWLSMCQPCLZDG-YHYVQYDKSA-N	462.502	3.024	30	50	JGEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c2C#N)C1	20467873	WORBGXRWMAKPLS-APWZRJJASA-N	458.628	3.032	30	50	JGEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1=O	12041971	DMEKEOYORIHNQZ-UHFFFAOYSA-N	488.588	3.293	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccs1	15911875	HJMSAACBDNLEMK-CNSVBDKNSA-N	482.583	3.043	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	248232699	LJQKSAIRVJCXHL-BYQMVHIGSA-N	475.614	3.331	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)cc1	20169179	QUHPXANAAXFIJS-GNSUPJDDSA-N	471.550	3.278	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	20171645	WYGMKTWVAOYBQV-QHCPKHFHSA-N	466.534	3.409	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	1461053	LMUCNWJGKZINKC-JWBPIPTGSA-N	455.507	3.370	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	8859829	KAPAKANAXLSCAL-QHCPKHFHSA-N	465.550	3.171	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1	19883183	IDBYJMWHSYUCDA-HXUWFJFHSA-N	489.341	3.499	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(O)c(C(=O)O)c3)C(=O)[C@@]12C	828238014	TUZOTPRPYWVSKW-LWMHEAGWSA-N	479.441	3.085	30	50	JGEA	biogenic
CCOc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(C)cc1	2910804	WMSSPNGHKUXSHC-BYWZACNXSA-N	455.492	3.009	30	50	JGEA	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C(\O)c3ccccc3)cc2)cc1OC	1119238	HIMNYPYYSIZUPJ-UHFFFAOYSA-N	476.532	3.198	30	50	JGEA	
CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)NC(=O)N[C@@H]1c1cnn(CC)c1	20607444	GUECWMNDCGGLLH-QGZVFWFLSA-N	476.509	3.379	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	34854314	BCBCZNKTXUNTIB-YHBQJITHSA-N	459.564	3.302	30	50	JGEA	
N#CC1(C#N)[C@H](c2ccccc2)O[C@]2(I)CCCC[C@H]2[C@]1(C#N)C(N)=O	257540406	OEHLGWRGSLLPFK-ILRDRHFLSA-N	460.275	3.108	30	50	JGEA	
C#CCCC1(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)N=N1	2325900105	KYDJRZVPYZQGAM-SFHVURJKSA-N	456.547	3.437	30	50	JGEA	
CS(=O)(=O)c1ccc([S@](=O)CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])c1	6023477	WYIWBUQYCIGUFK-YTTGMZPUSA-N	484.511	3.250	30	50	JGEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	9304631	UJTDUNGZDNWNGP-UHFFFAOYSA-N	497.552	3.093	30	50	JGEA	
C=CCCC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1	11790612	LBEYKXVHIZCTDM-XMMPIXPASA-N	452.580	3.338	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccco1	19884226	JNSVKOOUCZYTHP-IBGZPJMESA-N	475.339	3.343	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	19956164	ZIXUFXQCLVBIDC-FQEVSTJZSA-N	472.563	3.066	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	4787315	LSQLDXAFCUIEAR-OEPMTFCVSA-N	492.366	3.252	30	50	JGEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](SCCC(=O)ON4C(=O)CCC4=O)[C@H]3[C@@H]1CC[C@@H]2O	306147524	KUHPCTPVWHBMRF-FPBIYGNFSA-N	473.591	3.318	30	50	JGEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(CC)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(CC)cc1	3117510	NJVYBZDDPROLIW-AMCKHAKVSA-N	485.609	3.025	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1	15023896	DARMLEKYZGGPMD-TTZMFTMZSA-N	450.498	3.336	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1	17124565	XZKLZMWDZDSISO-QFIPXVFZSA-N	486.590	3.332	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccccn1	101933802	VLBJVBYTTSZLHB-RVHYNSKXSA-N	450.491	3.389	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	169693444	WFYVXASYNUSJTP-ZPYPVQIUSA-N	457.523	3.356	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@@]21[C@H]1C=C[C@H]3C1	257357673	PINQFTXGLPSWHX-YPDCMIOASA-N	454.569	3.035	30	50	JGEA	
C#C[C@@H](COC(C)=O)N(CCN(Cc1ccccc1)[C@H](C#C)COC(C)=O)Cc1ccccc1	22936044	JISYVUUJSZQLTO-HNRBIFIRSA-N	460.574	3.121	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	217634046	HIBTZXAZKZYBSE-LVXYXVKQSA-N	481.526	3.411	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253498195	KHHOUARHSDWEKJ-XZKNVRLVSA-N	494.632	3.365	30	50	JGEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)nc21	12363721	LHWAODRTMLBTQD-UHFFFAOYSA-N	488.573	3.369	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1	239164817	MZAWYRBJJLNWCF-ZTHZXAOBSA-N	469.534	3.500	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	6530744	VPIDTZUYMPWVNW-QHCPKHFHSA-N	465.550	3.169	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccnc1	13124731	XABGIUWFIXYGKW-HSZRJFAPSA-N	459.550	3.496	30	50	JGEA	
COc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccc(O)c(O)c3)c2=N)cc1	334158284	DGJMKLGUPMPZHM-UHFFFAOYSA-N	489.513	3.083	30	50	JGEA	
COc1cc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)cc(OC)c1OC	12446012	ZFSAOEJXOKPROV-QGZVFWFLSA-N	477.517	3.022	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	4767658	NQJFZVVIOZDKDO-RBQRDFNRSA-N	471.550	3.276	30	50	JGEA	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccccc1	1857795538	WFTRFWSEDHVVOE-SFHVURJKSA-N	496.010	3.394	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCCN3CCOCC3)nc(=O)c1[C@H]2c1cccs1	20181716	DSAYTXRZFMFOAN-SFHVURJKSA-N	472.636	3.456	30	50	JGEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2OC)OCO3)C1	252441075	DLCGTRRSJFARFD-ZMXFDXOUSA-N	454.499	3.004	30	50	JGEA	biogenic
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	8779705	XBNBPSYVWVZXST-QHCPKHFHSA-N	465.550	3.169	30	50	JGEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccncc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	229877077	WRXHDFOIONYSGJ-AABGKKOBSA-N	463.515	3.492	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	12371525	YFJZSOYNYPSQLN-HKQJZWTQSA-N	450.498	3.336	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccccc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	226818393	WIXGEDWAWMYIHU-UKDVSSAZSA-N	479.627	3.381	30	50	JGEA	
N#Cc1c(SCC(=O)Nc2nccs2)nsc1SCC(=O)Nc1nccs1	2269437	CUIPLPVSEYODCD-UHFFFAOYSA-N	454.609	3.389	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8858199	FTXYDSZYPBQXQZ-QHCPKHFHSA-N	495.532	3.294	30	50	JGEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253534123	ZLCYIEHMEHJOFC-HHNQPZQHSA-N	474.598	3.089	30	50	JGEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	33939206	KGJXGMXOTREQKC-GOOXQAOHSA-N	490.581	3.372	30	50	JGEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OC(C)C	8926896	KULCGQLWHGXKES-DEOSSOPVSA-N	479.577	3.478	30	50	JGEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)C1=O	20211851	WUPPYNKSFHTVIP-DEOSSOPVSA-N	455.534	3.150	30	50	JGEA	
CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CC2	14532253	YJPMXFRPQWAJTN-UHFFFAOYSA-N	477.483	3.333	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccnc3)oc12	9157986	HHCWMDSOBFPFNP-JOCHJYFZSA-N	477.517	3.137	30	50	JGEA	
COC(=O)c1c(S(=O)(=O)N2CCCCCC2)sc2c1CCN(C(=O)C#Cc1ccccc1)C2	11966418	XPWXSSOKEFCDOB-UHFFFAOYSA-N	486.615	3.036	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	20561021	OMOVMRSKTGXQRV-NQZBTDCJSA-N	457.523	3.270	30	50	JGEA	
COc1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(c4ccccc4)CC3=O)CC2)cc1	100666403	BEIOARKNERSWPO-UHFFFAOYSA-N	492.645	3.199	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc4ccccc4[nH]3)C(=O)[C@@]12C	253412493	RECOXTMKTLSCNR-PGSXWIQSSA-N	487.512	3.277	30	50	JGEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	35877290	BPKRQVIVOCMHJV-DYHNYNMBSA-N	489.590	3.310	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@]12C(=O)Nc1ccccc12	2211904	YLFHRVNKKNASFO-QWXGXRTQSA-N	460.486	3.050	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	96024118	UGQKREDPIFIIRA-NRFANRHFSA-N	462.462	3.469	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@]12C(=O)Nc1ccccc12	9234340	BUPYECCNEBEBNK-KUNJGFBQSA-N	490.512	3.058	30	50	JGEA	
Cc1ccc(CN2CCN(C[C@H](O)Cn3c4ccccc4n4c(=O)cc(C)c(C#N)c34)CC2)c(C)c1	20479191	WRJBHHPQSZPKNN-DEOSSOPVSA-N	483.616	3.230	30	50	JGEA	
CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	95393724	RKLJFTMXRLCRAG-BTYIYWSLSA-N	472.494	3.389	30	50	JGEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	263585367	HVHFMHDZEZGVOE-PHZXFRFISA-N	499.475	3.395	30	50	JGEA	biogenic
CC1=CC=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CC(C)C)N=C12	334158189	XIWQJJVRNASKHP-QVOPOXMUSA-N	492.648	3.496	30	50	JGEA	
COc1cc(/C=N/n2cnnc2)cc(I)c1OCCOc1ccccc1	2961083	KXHUMNBCLAPJHL-SSDVNMTOSA-N	464.263	3.231	30	50	JGEA	
CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=O	1207537	QPSZPADZDFKDLS-UHFFFAOYSA-N	454.280	3.334	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533855	SIRRXTGEADRPMY-XBXDLVKGSA-N	495.664	3.471	30	50	JGEA	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8926634	KZYGVOFBFULWOY-QHCPKHFHSA-N	484.524	3.144	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(O)cc1	16730931	QMVDOISJDRZOMN-QFIPXVFZSA-N	454.523	3.330	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC	12320029	UGLSUCKRRFVCHF-GMVOTWDCSA-N	457.523	3.268	30	50	JGEA	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2Cc2ccccc2)cc1	5295145	HHACWHHLCXQIGU-STBIYBPSSA-N	494.555	3.448	30	50	JGEA	
O=C1Cc2c(nc(OCC(F)(F)C(F)(F)F)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1	68246648	NGUQGJZXDBRNOL-UHFFFAOYSA-N	473.276	3.245	30	50	JGEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1	908192	LSEJKJDMKIHRRT-NRFANRHFSA-N	481.530	3.012	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1	9580924	FTEWJHFZDDGNNY-QHCPKHFHSA-N	498.601	3.476	30	50	JGEA	
C=C(C)CN(CC)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O	12190219	REIYOLQYKFZNIG-OAQYLSRUSA-N	469.557	3.177	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	35898338	WFYVXASYNUSJTP-JWBPIPTGSA-N	457.523	3.356	30	50	JGEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795548	XJPMWQWOASKCFU-IBGZPJMESA-N	473.576	3.207	30	50	JGEA	
CCOC(=O)c1ccc(NC(=O)COc2ccc([C@H]3NC(=S)NC(C)=C3C(C)=O)cc2OC)cc1	1123235	GAOMEOVWWRCICL-HSZRJFAPSA-N	497.573	3.271	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccnc1	13124730	XABGIUWFIXYGKW-QHCPKHFHSA-N	459.550	3.496	30	50	JGEA	
C=CCN(CC=C)C(=O)c1ccc(NC(=O)c2cc(-c3ccco3)n3cnc(C(N)=O)c3n2)cc1	1875350266	GYWJBGZWQIJYLX-UHFFFAOYSA-N	470.489	3.155	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	9993568	POSBNWYATANAEJ-QHCPKHFHSA-N	468.525	3.443	30	50	JGEA	
C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(OC)c1)C2	15002684	RUGSGVGVTHCTLY-UHFFFAOYSA-N	492.619	3.329	30	50	JGEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	6227914	XBYKCSBFCKXHAL-UYRXBGFRSA-N	481.526	3.408	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	9993567	POSBNWYATANAEJ-HSZRJFAPSA-N	468.525	3.443	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	8779704	XBNBPSYVWVZXST-HSZRJFAPSA-N	465.550	3.169	30	50	JGEA	
COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1OCc1ccc(Br)cc1	9762839	NZLOSWGPXWXARY-YJCKXXIQSA-N	492.351	3.433	30	50	JGEA	
O=C(O)C[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OCc2ccccc2)NC1=O	9762827	SDAWUTURMGHPMP-CTJICSLTSA-N	462.325	3.424	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	34854313	BCBCZNKTXUNTIB-CFSSXQINSA-N	459.564	3.302	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	253534419	GTECTIGXIMGLJQ-XDGJUKOHSA-N	476.541	3.037	30	50	JGEA	
COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2=O)c1	14540547	KIRCDWKEAMHEEJ-AREMUKBSSA-N	490.600	3.097	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCCN3CCOCC3)nc(=O)c1[C@@H]2c1cccs1	20181714	DSAYTXRZFMFOAN-GOSISDBHSA-N	472.636	3.456	30	50	JGEA	
CC(=O)/C=C(/C)O[Sn](Br)(Br)O/C(C)=C/C(C)=O	170173167	KVKLTXKAUBLTRX-UZUXQKAQSA-J	476.737	3.231	30	50	JGEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(OC)cc1	1113224	NMCMIIFIPZLFRL-UHFFFAOYSA-N	451.552	3.442	30	50	JGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	20057776	JCTIPXUOFHYOPG-HSZRJFAPSA-N	496.560	3.013	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492536	ZLCYIEHMEHJOFC-SZBLELBGSA-N	474.598	3.089	30	50	JGEA	
O=C1C(=NNc2ccc(CS(=O)(=O)O)cc2)C(c2ccc(C[N+](=O)[O-])cc2)=NN1c1ccccc1	255982565	KBLJIIAXVBCEHO-UHFFFAOYSA-N	493.501	3.070	30	50	JGEA	
C[C@](O)(c1cn([C@@H]2CCN(c3sccc3C#N)C2=O)nn1)c1ccccc1Br	2325776512	UENVCEPIZQQBGV-DNVCBOLYSA-N	458.341	3.208	30	50	JGEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCCc3ccc(F)cc3)c2C(=O)OC)C1	14997203	NXEKDIDQJCMKGC-UHFFFAOYSA-N	480.583	3.046	30	50	JGEA	
C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21	2776457	BNGWHACUDYEECS-GOSISDBHSA-N	482.591	3.322	30	50	JGEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(F)cc3)oc12	9308622	OCJPGEFBKGJMAP-JOCHJYFZSA-N	480.492	3.491	30	50	JGEA	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(Br)cc2)NC1=O	9763193	PHUAURSOLNJUSX-CTJICSLTSA-N	462.325	3.424	30	50	JGEA	
C#CC(C)(C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	13371861	SDBNKWGIIZCFAT-UHFFFAOYSA-N	479.942	3.289	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)ccc1OC	101914165	HUDXMJQZAVOTBN-YIILKADPSA-N	457.523	3.268	30	50	JGEA	
O=c1c2c3c(sc2ncn1/N=C/c1cc(I)c(O)c([N+](=O)[O-])c1)CCCC3	2311090	YAIPMYZPEGIJID-IFRROFPPSA-N	496.286	3.437	30	50	JGEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=S)NC2CCCCC2)CC1	100424254	FRDBPDDQWPSQHA-UHFFFAOYSA-N	468.667	3.001	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	19770336	RGZGSDOFSZZFGR-QVKFZJNVSA-N	457.523	3.403	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533958	VCFBNEFNDQSRKH-AIIDQFJJSA-N	488.650	3.185	30	50	JGEA	biogenic
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@@H](C(=O)OC)c1ccccc1	6458751	BBECXZSFJRUWCX-UYAOXDASSA-N	462.531	3.210	30	50	JGEA	
Cc1ccc(C(=O)N2CCC[C@H](OC(C)C)C2)c(-n2cc(CNC(=O)c3cccc(C#N)c3)nn2)c1	1875343634	PDZATHNKVUWEOL-QHCPKHFHSA-N	486.576	3.407	30	50	JGEA	
O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\N=c1ccc(-n2cccn2)n[nH]1	1875258947	VAKCLKQBOLEDSE-YUMHPJSZSA-N	474.484	3.489	30	50	JGEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(CCO)CC1)[C@@H]2c1ccco1	20019547	MXJQTTAKFQKFOI-AREMUKBSSA-N	478.593	3.033	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1	12320263	DVQVKZAYPXBBLE-LVWPNOBMSA-N	471.550	3.276	30	50	JGEA	
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O	14954320	VKKXRNFPCISEEB-NTEUORMPSA-N	496.611	3.284	30	50	JGEA	
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1	2835305	YSZBLOZPNFNRKQ-UHFFFAOYSA-N	457.288	3.152	30	50	JGEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3cccnc3)CC2)C1=O	11790236	QUPKTXFSGHGICO-NRXURXQESA-N	474.536	3.029	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N1CCC(Cc3ccccc3)CC1)C2	14749680	YJIXDFGOARLZAB-XMMPIXPASA-N	461.654	3.269	30	50	JGEA	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(C2C3CC4CC(C3)CC2C4)[C@@H]1c1cnn(C)c1C	20606405	TWAOMNWOFDTPQG-RZZXHHIXSA-N	463.582	3.482	30	50	JGEA	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O	4475274	AJBBEYXFRYFVNM-UHFFFAOYSA-N	486.532	3.262	30	50	JGEA	biogenic,in-vivo
C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)CC1	14958474	VHYDSUPIFDDXLC-SLSDLSHTSA-N	493.608	3.308	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccnc(Cl)c3)CC2)C1=O	299785903	MBSSTCAFSJOPID-RUZDIDTESA-N	482.943	3.283	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Br)c1OCc1ccccc1	6603462	IEKURFJLVHJBRJ-YJCKXXIQSA-N	492.351	3.433	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1C	8926841	KBFJEZTYTRJZLN-DEOSSOPVSA-N	462.546	3.470	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(OC)c2OC)cc1	20606215	DBSFEUIAPMGJFO-DYESRHJHSA-N	453.491	3.470	30	50	JGEA	
Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1	1777699099	VJXAWOQPYMAEFQ-UHFFFAOYSA-N	485.299	3.337	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	19883849	SJDMYINDRRAMGM-HXUWFJFHSA-N	471.897	3.159	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O	20561603	AELYXPHVQBVSNR-NQZBTDCJSA-N	465.502	3.359	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	217633747	QPMHNDBVAUWGJQ-XMDBHEJHSA-N	483.542	3.396	30	50	JGEA	
NC(=O)C1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)CC1	21722065	MQHFNDZQCNBRTK-XMMPIXPASA-N	464.591	3.452	30	50	JGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1	17138532	PUVYBCNPHUIISR-QFIPXVFZSA-N	495.532	3.250	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	20561140	INXFHOLYOCHHAN-VIZZQPHQSA-N	456.495	3.469	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	252677928	BFZQLSPWJPPRJJ-FRTLKMCASA-N	464.628	3.182	30	50	JGEA	biogenic
COc1cc([S@](=O)(O)=C2C=CC(=N/C=C3\C(=O)C=Cc4oc5c(c43)CCCC5)C=C2)nc(OC)n1	334158978	ORPAMPRCNIIAKS-NBVRZTHBSA-N	493.541	3.458	30	50	JGEA	
COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C[C@@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)c1	2872389	DAHSBNSMLWOEBL-QMHKHESXSA-N	480.483	3.391	30	50	JGEA	
CCOc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1OC	245227085	YTNXODAIHFCHJH-XIJHVXPASA-N	492.313	3.086	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)C2	14531748	KNXKHRIXKISUFR-GOSISDBHSA-N	466.479	3.347	30	50	JGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1	17162549	JQXMMGSXNSTQMI-HXUWFJFHSA-N	492.981	3.205	30	50	JGEA	
C=CCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	39716320	NTTBKFVIIBWXRJ-VOSWBJTRSA-N	456.593	3.004	30	50	JGEA	
C=CCOCCCC(=O)N[C@@H](CNC(=O)[C@@]1(CC=C)CN(C(=O)OC(C)(C)C)CCO1)CC(C)C	1875294874	PHNNSZWFKTUXNT-QFQXNSOFSA-N	495.661	3.199	30	50	JGEA	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	1153622	GFANTCMKWTZALI-FQEVSTJZSA-N	467.478	3.171	30	50	JGEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1832066	CQZYCMNDSNQYSG-DLBLZJNESA-N	488.565	3.198	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)c(OC)c1	13451146	VTNACDIGHXSZJP-JOCHJYFZSA-N	454.523	3.161	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2	100492114	AQIXWWDWJXGUMS-IBGZPJMESA-N	464.312	3.335	30	50	JGEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC	2849374	OFNZRJWKRCJMCY-UHFFFAOYSA-N	455.515	3.273	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2	14538954	INXABJXRCFOCHX-QGZVFWFLSA-N	464.488	3.087	30	50	JGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@]12C(=O)Nc1ccccc12	9266666	YLFHRVNKKNASFO-PVPMGCCUSA-N	460.486	3.050	30	50	JGEA	
CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1	299888520	MREBEPTUUMTTIA-UHFFFAOYSA-N	457.962	3.226	30	50	JGEA	investigational
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O	9086882	QSZKQDDYOLAPII-HNNXBMFYSA-N	450.292	3.012	30	50	JGEA	in-vitro
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN([C@H](C)Cc3ccccn3)CC2)C1=O	11791078	UUIABLIMBOIJKK-NFQMXDRXSA-N	462.569	3.420	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1F	16729475	DPFZRILXDNADEZ-QFIPXVFZSA-N	454.498	3.135	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	20560979	UBYLLCXTICKNRO-NQZBTDCJSA-N	457.523	3.357	30	50	JGEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCCO	2105053	JVVLNDYCMPKTAQ-UHFFFAOYSA-N	450.228	3.134	30	50	JGEA	
N=C(N/N=C/c1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	2975474	HHPMODHUUZBQNJ-SBUZPKSBSA-N	476.312	3.281	30	50	JGEA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccccc3)C(C)=C2C(C)=O)cc1	12402730	DAUBOBYWXOEXEB-OAQYLSRUSA-N	495.479	3.134	30	50	JGEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679744	QMHLPEHSTBFMGO-TYXPEQSZSA-N	474.598	3.231	30	50	JGEA	biogenic
N#Cc1cccc(NC(=O)C2CCN(C(=O)NCCc3ccn(-c4cccc(F)c4)n3)CC2)c1	1875253030	RIBYURMIKZVEOU-UHFFFAOYSA-N	460.513	3.486	30	50	JGEA	
C=CCn1c(SCC(=O)N2CCCCC2)nc2ccc(I)cc2c1=O	1069814	FTHKAJGCAPVALK-UHFFFAOYSA-N	469.348	3.292	30	50	JGEA	
C=CCN1C(=O)/C(=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c2cc(Br)ccc21	8433200	ZLMOPHZVMQCPAV-FDZSXSGJSA-N	462.369	3.431	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8779417	RIVVCANGGJWFKH-OAQYLSRUSA-N	456.926	3.259	30	50	JGEA	
COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F	1777699070	NBAIXBAUHIQQGF-UHFFFAOYSA-N	451.477	3.200	30	50	JGEA	
C[C@@H]1CN(c2nc(Sc3ccc(C#N)cn3)nc(Sc3ccc(C#N)cn3)n2)C[C@@H](C)O1	1875391189	PGTUTAXJRWAOPZ-ZIAGYGMSSA-N	462.564	3.321	30	50	JGEA	
CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	95393726	RKLJFTMXRLCRAG-VFNWGFHPSA-N	472.494	3.389	30	50	JGEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H]3OCCc4ccccc43)C(=O)[C@@]12C	253414670	YEDQZACDTGASLV-MKPCDZAKSA-N	489.524	3.472	30	50	JGEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	257372723	BFZQLSPWJPPRJJ-CKRWEVBBSA-N	464.628	3.182	30	50	JGEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1	12371527	DARMLEKYZGGPMD-HKQJZWTQSA-N	450.498	3.336	30	50	JGEA	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20352254	XOWMPOFWFILYHM-HPGBDJQBSA-N	489.572	3.061	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	8858172	OEKNGLXHJUBCJI-OAQYLSRUSA-N	454.548	3.223	30	50	JGEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O	19939632	ADSJSPVJTVDGOX-DHZHZOJOSA-N	474.605	3.350	30	50	JGEA	
C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OC	248135644	NMMNZXMOACJXTP-JTDSTZFVSA-N	456.442	3.425	30	50	JGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	12574666	XIDLNCSYYHQSMR-NRFANRHFSA-N	486.952	3.268	30	50	JGEA	
COc1ccc(/N=C(\Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	18044443	SDZGGMFTYRAHGJ-UHFFFAOYSA-N	455.540	3.497	30	50	JGEA	
C[C@@](O)(c1cn([C@@H]2CCN(c3sccc3C#N)C2=O)nn1)c1ccccc1Br	2325776511	UENVCEPIZQQBGV-BEFAXECRSA-N	458.341	3.208	30	50	JGEA	
CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	916069163	JDARAXGOVLNIIU-UHFFFAOYSA-N	456.524	3.166	30	50	JGEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)c(OC)cc4C)c(=O)n32)c(OC)c1	1168443	CPCBVKKBMLFZQK-UTWPHBJQSA-N	492.597	3.467	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1OC	8836334	SCSYJXQEBQIXEO-OAQYLSRUSA-N	472.563	3.066	30	50	JGEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3cn(C)nc3C)CC2)C1=O	11868979	WEIHOLGGDHLIPG-MHZLTWQESA-N	461.610	3.277	30	50	JGEA	
CC(C)CCNS(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)NCCC(C)C)ccc1-2	2998796	UQLYXHSELSEALH-UHFFFAOYSA-N	492.667	3.027	30	50	JGEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)cc(OC)c1OC	9380171	JSRNTVRENDMVGN-FOKLQQMPSA-N	488.522	3.458	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1	19884903	XKLCQGSVJGQJEH-FQEVSTJZSA-N	489.341	3.499	30	50	JGEA	
CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC3=CC(=O)CC(C)(C)C3)CC2)cc1	95394546	HDSHKTNJVRMPHJ-UHFFFAOYSA-N	458.628	3.040	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1OC	101916409	UREYGGMYDYSRCB-YIILKADPSA-N	457.523	3.268	30	50	JGEA	
N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	104162055	DPHNLLBRICXOID-DTVDJLOLSA-N	464.225	3.116	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C	253501590	LUJZZFFXIAUOSC-MGZRCBFXSA-N	486.561	3.270	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	20190448	NDEIPTGPBLIWOR-NQZBTDCJSA-N	489.590	3.310	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C	2080833106	RDTYFNDRVBLKAX-JFDOCLFGSA-N	488.577	3.494	30	50	JGEA	
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCCC2	866136	AWMITEMETMYCPN-UHFFFAOYSA-N	465.984	3.425	30	50	JGEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O	253839016	GBOGMAARMMDZGR-BKRFDJOMSA-N	479.617	3.492	30	50	JGEA	biogenic,in-vitro
Cc1cc(C(=O)CCC(=O)ON2C(=O)CCC2=O)cc(C)c1OCc1ccc([N+](=O)[O-])cc1	100026622	CUTCHWUKZOOSRX-UHFFFAOYSA-N	454.435	3.361	30	50	JGEA	in-vitro
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253531339	PDHOCZMPAGFXIP-YFXMZPMVSA-N	488.625	3.477	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cccs1	19883052	DGLNDXQHWOYCCF-GOSISDBHSA-N	477.380	3.421	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3Cc4ccccc4O3)C(=O)[C@@]12C	253397428	BKXQDHDVVQIJRU-QYONTTNCSA-N	475.497	3.162	30	50	JGEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	239009577	AVOLXWSXHSTXCX-XWRIVVANSA-N	486.521	3.176	30	50	JGEA	
O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21	100133395	OHPHDPYJEHZGDE-UHFFFAOYSA-N	452.102	3.407	30	50	JGEA	in-vitro
C=C(C)CN(CC)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O	12190218	REIYOLQYKFZNIG-NRFANRHFSA-N	469.557	3.177	30	50	JGEA	
COCc1cc(=O)[nH]c(/N=C(/NC(=O)c2cc(OC)cc(OC)c2)Nc2cccc(Cl)c2)n1	2353161	GBMVTHSXEHHQMR-UHFFFAOYSA-N	471.901	3.117	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl	8859416	LWIJLVAUBSLLKJ-NRFANRHFSA-N	456.926	3.259	30	50	JGEA	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NCCc1ccccc1	9305347	CNKPUEFDJSIRJO-UHFFFAOYSA-N	465.579	3.105	30	50	JGEA	
CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	14806791	QEJRGURBLQWEOU-FKBYEOEOSA-N	461.603	3.342	30	50	JGEA	in-vitro
COc1ccc(Nc2nc(N)nc(CSc3nc(-c4ccc(C)cc4)c(C#N)c(=O)[nH]3)n2)cc1	18087639	UVMKGISMSRLFIJ-UHFFFAOYSA-N	472.534	3.429	30	50	JGEA	
CCO[C@@H](C)OC1=C(C)C[C@@H]2C[C@](C)(C(=O)OC)C[C@]2(S(=O)(=O)c2ccccc2)C1=O	71786365	XFCCHQUDUOFWPY-ROEJJBDBSA-N	450.553	3.434	30	50	JGEA	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)n(C[C@H]2CCCO2)c1C	195536372	FDFOQPGKDOFDRW-SIKLNZKXSA-N	461.570	3.368	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1	239321974	IZKUVSALUQSCAC-JBZDTAIVSA-N	457.523	3.268	30	50	JGEA	
C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1=O	12210136	QEIZNHQCEUPYQA-KRWDZBQOSA-N	479.606	3.307	30	50	JGEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2CNCc3c2cccc3C(F)(F)F)c1	1875350316	IJNGZWLSDUYXDR-HNNXBMFYSA-N	488.285	3.031	30	50	JGEA	
C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1OCC	4470949	DGFMMARWTQDGRW-CPNJWEJPSA-N	459.549	3.189	30	50	JGEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3Cc3nn[nH]n3)C[C@@H]1C)C2=O	888089714	AVWBNNXWVHPBGU-FNODVLLQSA-N	495.923	3.380	30	50	JGEA	
Cn1cc(N2CCN(C(=O)Nc3ncc(Cc4ccc(C#N)cc4C(F)(F)F)s3)CC2=O)cn1	1875316242	DBONQOUMXBZRKZ-UHFFFAOYSA-N	489.483	3.239	30	50	JGEA	
C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccccc4F)c(=O)n32)cc1OC	2811735	GWRQBYBQFPWDCO-LJJBLSSYSA-N	494.544	3.121	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	217596525	GTAAQHYWQCKRKT-MRESPNAKSA-N	461.587	3.335	30	50	JGEA	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	2988845	FCJLCQJQBQEOFN-OQLLNIDSSA-N	456.838	3.278	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	19911902	KQXPLHXBSWAPAE-JOCHJYFZSA-N	454.498	3.135	30	50	JGEA	
COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]32)cc1OC	253487692	ODXRMYXJGOGYEL-ZUOLGDFJSA-N	473.610	3.415	30	50	JGEA	
C=CCOCC(=O)NC[C@@H]1CC(C)(C)CN1C(=O)[C@@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1776003740	ADDLGYHIASPEGJ-UQBPGWFLSA-N	463.619	3.278	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1	19883185	IDBYJMWHSYUCDA-FQEVSTJZSA-N	489.341	3.499	30	50	JGEA	
CCc1ccc(S(=O)(=O)N/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)cc1	20212394	RUJCLHHHOMBQPE-CVKSISIWSA-N	467.547	3.248	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	257372729	BKULYGKWNYMZML-OQXGGNODSA-N	490.597	3.117	30	50	JGEA	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20352256	XOWMPOFWFILYHM-JYRCXFKTSA-N	489.572	3.061	30	50	JGEA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3/CCc4ccccc4C3=O)cc2)nc(OC)n1	100374209	JNPAEJNBAAXZPQ-PEZBUJJGSA-N	466.519	3.420	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	215926677	UYWLSMCQPCLZDG-ZPMCFJSWSA-N	462.502	3.024	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1	9374396	KDZPKKWIPQZJTC-NRFANRHFSA-N	490.553	3.081	30	50	JGEA	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OCC(F)(F)F)cc2)cc1	921262351	UZFAXPNKNLVUKG-XCVCLJGOSA-N	457.426	3.277	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	9065813	QHPXDCDFPBGSJM-OAQYLSRUSA-N	481.505	3.479	30	50	JGEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c1=O	15067763	KTTUAVITLYVCFJ-UHFFFAOYSA-N	476.621	3.489	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1	33834329	QUHPXANAAXFIJS-QPJICYPMSA-N	471.550	3.278	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C	2080833105	RDTYFNDRVBLKAX-CXAPNOLBSA-N	488.577	3.494	30	50	JGEA	
CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)cc1	20176926	DFKQIKMOXLXGKQ-CVKSISIWSA-N	483.546	3.084	30	50	JGEA	
Cc1[nH]n(-c2ccc(Br)cc2Br)c(=O)c1/C=N/CCCN1CCOCC1	2996161	ATYHFBLVGYCXTC-CIAFOILYSA-N	486.208	3.140	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(F)cc1	245235657	MVSMPYLKZFYAQY-ONTRVFCTSA-N	459.514	3.407	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C3(CC3)[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@@]21[C@H]1C=C[C@H]3C1	257357128	MFJJWZXBJXPXEW-BXWPCJROSA-N	480.607	3.425	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8926636	GGQQDPLGABITGE-DEOSSOPVSA-N	480.561	3.313	30	50	JGEA	
CC(C)CC[C@@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(Cc2ccccn2)C1=O	14980051	FWUXSHOCCVTXQB-MHZLTWQESA-N	496.608	3.199	30	50	JGEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccccc3Cl)n2Cc2ccc(Cl)cc2)n(C)c1=O	33609663	JBECQDNILKTOEA-MYKKPKGFSA-N	457.321	3.235	30	50	JGEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	3932776	GBOGMAARMMDZGR-TYHYBEHESA-N	479.617	3.492	30	50	JGEA	in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(CCO)CC1)[C@H]2c1ccccc1	20019559	BHCXFRDXJHPSLB-NDEPHWFRSA-N	488.632	3.440	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3cccs3)C(=O)[C@@]12C	253402722	GQFXKPAWCDBPCF-JYFCICGUSA-N	453.516	3.462	30	50	JGEA	biogenic
N#Cc1cccc(-n2ccc(C(=O)Nc3nc(CN4CCN(c5ccccn5)CC4)cs3)n2)c1	1875329941	LUAPKGXYVZVXDK-UHFFFAOYSA-N	470.562	3.170	30	50	JGEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)NC1=S	12343705	DOFFYCGQSHVQIL-LCYFTJDESA-N	462.281	3.430	30	50	JGEA	
CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)NC(=O)N[C@H]1c1cnn(CC)c1	20607446	GUECWMNDCGGLLH-KRWDZBQOSA-N	476.509	3.379	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1OC	20135181	YLEQMVIIOAMOAA-XMMPIXPASA-N	480.561	3.313	30	50	JGEA	
COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	1209606	NMDBIRLBEGSVLE-BUVRLJJBSA-N	453.520	3.334	30	50	JGEA	
Cc1cc(C)nc(/N=C(\NCc2ccc(Cl)cc2)NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)n1	2282114	VIQWLJZWTMADFE-MRXNPFEDSA-N	490.951	3.325	30	50	JGEA	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](CO)NC(=O)c1ccccc1	2877922	VZWJAPISYTXSQD-HXUWFJFHSA-N	465.579	3.275	30	50	JGEA	
C=CCCC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1	12247513	SMEDAJGHYJLRKW-XMMPIXPASA-N	452.580	3.338	30	50	JGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8858201	XTDJKSFKORDSIK-QHCPKHFHSA-N	495.532	3.294	30	50	JGEA	
O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1	60272336	LXFOCXWFKJWFEP-UHFFFAOYSA-N	473.393	3.189	30	50	JGEA	
COc1ccc(S(=O)(=O)/N=C2/C=C/C(=N\S(=O)(=O)c3ccc(OC)cc3)C=C2Cl)cc1	828920	AYAUNIJXPVMOMX-IPHSUPRDSA-N	480.951	3.356	30	50	JGEA	
COc1ccc(N2CCN(/C(=N\S(=O)(=O)c3ccccc3)Nc3nc(C)cc(C)n3)CC2)cc1	18141221	YCZDTZKSPWPZPP-UHFFFAOYSA-N	480.594	3.081	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1	19792866	OWJRNQWWFGEPMU-OAQYLSRUSA-N	469.494	3.229	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	19883379	CEDPHFKAKFLFSI-NRFANRHFSA-N	472.563	3.066	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC	20561184	MDYWTHSTWBMXGU-NQZBTDCJSA-N	457.523	3.270	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@]21[C@H]1C=C[C@H]3C1	257357672	PINQFTXGLPSWHX-WYUOVZMBSA-N	454.569	3.035	30	50	JGEA	
Cc1nc(C#N)c(N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)o1	1857799438	CIBGXGMNCPWOCG-UHFFFAOYSA-N	451.224	3.486	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	257372728	BKULYGKWNYMZML-HEZBJWHGSA-N	490.597	3.117	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2	100492116	AQIXWWDWJXGUMS-LJQANCHMSA-N	464.312	3.335	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	33709034	VDMZRWLMHIFZFH-FGGAIWKESA-N	496.610	3.433	30	50	JGEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2)OCO3)C1	252441180	JNIQKAMZVVFCTH-GYAHLDOBSA-N	454.499	3.004	30	50	JGEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(F)cc1	20561336	MVSMPYLKZFYAQY-RFVSGWPVSA-N	459.514	3.407	30	50	JGEA	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533652	PDHOCZMPAGFXIP-HWCFWGCBSA-N	488.625	3.477	30	50	JGEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	9086067	WUGBCEZNFWREFF-OAQYLSRUSA-N	456.926	3.259	30	50	JGEA	
C[C@]12C=C/C(=N/OCC(=O)ON3C(=O)CCC3=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253499502	IREBKXOFZMQZNO-JLCDXWAFSA-N	470.566	3.456	30	50	JGEA	biogenic
CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	13153173	SWLOYFGJXURNAN-PXAZEXFGSA-N	469.332	3.395	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	20561042	VZPWBHZLDXJJGH-DRWCTHJISA-N	457.523	3.270	30	50	JGEA	
C[C@@H](O)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533157	BUWAVRAWKGFIAX-FATWEMJWSA-N	476.614	3.023	30	50	JGEA	biogenic
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)OCC(=O)N3)=C2	263585447	ITELSHCDBNGODP-UHFFFAOYSA-N	487.306	3.229	30	50	JGEA	biogenic
COC(=O)COc1cc(Cl)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC	1129296	HDKGSMIFKBQGER-OAQYLSRUSA-N	460.939	3.420	30	50	JGEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccccc2)=C(O)C1=O)c1ccccc1	217979246	ZXGOQPARXVLTOY-ROUUACIJSA-N	464.470	3.456	30	50	JGEA	biogenic
C=C(Cl)COc1cc(CN(C(=O)c2cc3ncccn3n2)[C@H]2CCCCNC2=O)ccc1OC	12457187	RUFRPPDKXKMAKT-IBGZPJMESA-N	483.956	3.180	30	50	JGEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)N(C)CCc3ccccc3)c2C(=O)OC)C1	14957440	SOPVSBVBJBBWAJ-UHFFFAOYSA-N	476.620	3.249	30	50	JGEA	
CC(C)CC[C@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(Cc2ccccn2)C1=O	14980055	FWUXSHOCCVTXQB-HHHXNRCGSA-N	496.608	3.199	30	50	JGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O	15004949	PFHFADBFICDFGL-KYTVRQNUSA-N	454.567	3.240	30	50	JGEA	
N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1N=Cc1ccc(O)c(O)c1	334158309	FTSRNOBBLOGPMR-UHFFFAOYSA-N	459.487	3.075	30	50	JGEA	
COC(=O)[C@](F)(OC(F)(F)C(F)(F)O[C@@](F)(C(=O)OC)C(F)(F)F)C(F)(F)F	670422568	YMCLVZUBWLUXID-WDSKDSINSA-N	450.128	3.007	30	50	JGEA	
COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1ccccc1C(N)=O	32575538	SBXXIPBBBLRUQQ-MXAYSNPKSA-N	473.938	3.339	30	50	JGEA	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(N5CCCCS5(=O)=O)cc4)CC3=O)n2)cc1	218346072	WVOXBGJACFCNLK-UHFFFAOYSA-N	496.614	3.465	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	12575249	OPSDFMHWZWJPHA-FQEVSTJZSA-N	471.897	3.159	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c(C)c1	19929371	YVAIAENQMJEDKZ-OAQYLSRUSA-N	454.523	3.161	30	50	JGEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)cc([N+](=O)[O-])c4[C@@H]3[C@@H](O[N+](=O)[O-])C[C@]21C	254631743	KSOCXEHLXLUHMS-PNINPULQSA-N	486.477	3.498	30	50	JGEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	37216850	BJIJPOWCUBPRIF-BOPFTXTBSA-N	454.460	3.470	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	13564508	KCYZZLXZBAUPEN-HSZRJFAPSA-N	495.532	3.212	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	8740620	XLTFWRRZGRLING-DEOSSOPVSA-N	496.560	3.013	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1	1848443862	WKLRZGYAAPJBIA-BHGUKICWSA-N	467.562	3.041	30	50	JGEA	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	42833794	AWVMHXZWAKRDGG-MEBIVHGNSA-N	470.606	3.353	30	50	JGEA	biogenic,in-vitro
CCCc1cc(=O)[nH]c(N/C(=N/C(=O)c2ccc(OC)cc2)Nc2ccc3c(c2)OCCO3)n1	1075511	YDFGBIHLMPFCTF-UHFFFAOYSA-N	463.494	3.223	30	50	JGEA	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2301090	YJDQDAVOEYEDRL-FOOJEKODSA-N	490.581	3.372	30	50	JGEA	
C[C@H](Oc1ccccc1C#N)C(=O)NC1(CN(C)C(=O)c2cn(-c3cccc(Cl)c3F)nn2)CC1	2325827935	UTIVBXHTMHNQKI-HNNXBMFYSA-N	496.930	3.120	30	50	JGEA	
C=CCN1C(=O)/C(=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c2cc(Br)ccc21	8433201	ZLMOPHZVMQCPAV-KBQZLJMJSA-N	462.369	3.431	30	50	JGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8695046	DJSPULYEDNFYEM-JOCHJYFZSA-N	465.506	3.204	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	95346320	GVXLQXWSPIBKGS-QFIPXVFZSA-N	492.488	3.477	30	50	JGEA	
CCCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCCC)ccc1-2	3010367	WJJKYWSUPDVCNE-UHFFFAOYSA-N	465.597	3.050	30	50	JGEA	biogenic
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(C)cc3)c2C(=O)OC)C1	14991557	MTHVJOMJLJOREB-UHFFFAOYSA-N	462.593	3.173	30	50	JGEA	
C=[S@@](=O)(OCC1(COS(=O)(=O)c2ccc(C)cc2)CC(OC)(OC)C1)c1ccc(C)cc1	575447664	IZGCTPWWWMDYNI-WJOKGBTCSA-N	482.620	3.485	30	50	JGEA	
CCOC(=O)C1=C(C(=O)C2CC2)[C@H](c2n[nH]c3ccc(C(=O)OC)cc23)NC(=O)N1CCC(C)C	1875359816	QNSPLSONECEDTA-HXUWFJFHSA-N	482.537	3.258	30	50	JGEA	
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	707730	AXKVZDNOVKDKAD-GAJHUEQPSA-N	455.507	3.311	30	50	JGEA	biogenic
CC(C)(C)OC(=O)NCc1cc(O)nc(CNC(=O)Nc2cccc(C#Cc3ccccn3)c2)n1	1875352719	BKECTQZRHPEWAK-UHFFFAOYSA-N	474.521	3.323	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8740621	XLTFWRRZGRLING-XMMPIXPASA-N	496.560	3.013	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1	12320266	DVQVKZAYPXBBLE-PDXHDDNESA-N	471.550	3.276	30	50	JGEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2	14733005	RMFZBWKCEZZXPE-JOCHJYFZSA-N	480.678	3.453	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	253534418	GTECTIGXIMGLJQ-SXNXITIFSA-N	476.541	3.037	30	50	JGEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	263585366	HVHFMHDZEZGVOE-OERAWDQMSA-N	499.475	3.395	30	50	JGEA	biogenic
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cccs1	19883054	DGLNDXQHWOYCCF-SFHVURJKSA-N	477.380	3.421	30	50	JGEA	
COc1cc2c(cc1/C=C1/SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	252638014	XYQPVLFYJWVXRH-WWOPGPQISA-N	453.520	3.494	30	50	JGEA	
C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccc(F)cc1	334160811	MVNKZVORVNBIGV-MZJWZYIUSA-N	452.450	3.335	30	50	JGEA	
CC(C)=CCCN=C(NCc1cccc(S(=O)(=O)NC(C)C)c1)NC[C@H]1CCCCO1	1875317446	XOKKGXUOFPZMAT-OAQYLSRUSA-N	450.649	3.334	30	50	JGEA	
N#CC1(C#N)[C@H](c2ccccc2)O[C@]2(I)CCCC[C@@H]2[C@]1(C#N)C(N)=O	257540466	OEHLGWRGSLLPFK-WTLGNFPFSA-N	460.275	3.108	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	8779393	XCNXCWNJBGKHJO-JOCHJYFZSA-N	466.534	3.004	30	50	JGEA	
CN(C)/N=C(\C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21	102299737	GRVGPSVRMSDVRP-HNSDJEEUSA-N	487.472	3.257	30	50	JGEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2OC)OCO3)C1	252441507	ZNTFNJSRIWXRLN-MFRZQGIHSA-N	484.525	3.013	30	50	JGEA	biogenic
CC1=CC=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CC(C)C)N=C12	334158190	XIWQJJVRNASKHP-RCYXKFBZSA-N	492.648	3.496	30	50	JGEA	
Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccccc3C#N)c(=O)n(-c3ccccc3)c2n1	20345195	POXBTLUMYGNBRE-UHFFFAOYSA-N	479.540	3.402	30	50	JGEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	1772492534	ZLCYIEHMEHJOFC-OLKROGDMSA-N	474.598	3.089	30	50	JGEA	
C#Cc1cccc(CNC(=O)c2cc(S(=O)(=O)NC(=O)[C@H]3CC[C@]34CCCO4)sc2Cl)c1	1875342613	ZTVKEIIAVYRYNW-VGOFRKELSA-N	493.006	3.077	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C	253534196	LUJZZFFXIAUOSC-HPJFAXBUSA-N	486.561	3.270	30	50	JGEA	
CN1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c2cc(-c3ccc(C#N)s3)ccc21	2325850940	LRBFUOAIQLNBDM-IBGZPJMESA-N	471.542	3.210	30	50	JGEA	
C#CCN(Cc1ccco1)C(=O)c1cc(NC(=O)COC)cc2nc(-c3ccncc3)n(C)c12	12246031	SEHFGVISMKWRQS-UHFFFAOYSA-N	457.490	3.089	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)c3ccccc3)C(=O)[C@@]12C	253413774	VQHLSLUEPSRSEW-WGKDYUSESA-N	461.470	3.041	30	50	JGEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492211	XWTLPRSYBCVQIV-WVFIATIDSA-N	456.583	3.275	30	50	JGEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20561914	OTXOXUMYXPLRDN-ZAOYMGCJSA-N	471.550	3.278	30	50	JGEA	
C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	1772492591	PFYUSWKCIDXZRV-LIGSKHRRSA-N	489.609	3.161	30	50	JGEA	
C=CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1	19921107	VFCDIIHJASPWGG-UHFFFAOYSA-N	478.578	3.476	30	50	JGEA	
C#CCN(Cc1ccco1)C(=O)c1cc(NC(=O)COC)c2c(c1)nc(-c1cccnc1)n2C	299770734	QVQIIQGQDVWENR-UHFFFAOYSA-N	457.490	3.089	30	50	JGEA	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	6225704	YRIDEMXFSVROJQ-UBXANZILSA-N	496.610	3.303	30	50	JGEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC(N)=O)cc2)cc1	16212933	VFXUYZIUFIYGDO-DEOSSOPVSA-N	496.560	3.344	30	50	JGEA	
N#Cc1cccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1	1857707189	HTQMTQFEVLFRFF-QFIPXVFZSA-N	467.591	3.345	30	50	JGEA	
O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)C(=O)c2ccccc21	661261	GYBSHIVOVPMUKM-UHFFFAOYSA-N	495.782	3.285	30	50	JGEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8779133	FCFBRDAKUSXICX-HSZRJFAPSA-N	495.532	3.293	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	35898322	NLTZKKWSLMIBDE-JWBPIPTGSA-N	487.549	3.364	30	50	JGEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N1CCC(Cc3ccccc3)CC1)C2	14749681	YJIXDFGOARLZAB-DEOSSOPVSA-N	461.654	3.269	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(N(C)C)cc1	239439069	ZJRYYEYHYBXSAF-XORNHQRDSA-N	484.593	3.334	30	50	JGEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	253534416	GTECTIGXIMGLJQ-BBRKFMRASA-N	476.541	3.037	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	16266322	PNBUCLKLMNVMAS-QFIPXVFZSA-N	499.495	3.043	30	50	JGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(Br)c1	19880080	ACFQFIVZXSGQFW-IBGZPJMESA-N	473.323	3.318	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC	20352248	HUDXMJQZAVOTBN-LPLGYCIKSA-N	457.523	3.268	30	50	JGEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492212	XWTLPRSYBCVQIV-YALXVVDKSA-N	456.583	3.275	30	50	JGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	35898315	GGMCUTIAFABYPX-RBQRDFNRSA-N	471.550	3.278	30	50	JGEA	
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	19956169	ZIXUFXQCLVBIDC-HXUWFJFHSA-N	472.563	3.066	30	50	JGEA	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(Br)cc3)C2=O)cc1	13302265	PTSUFOSSZYPDIT-RSFOSLOZSA-N	461.341	3.381	30	50	JGEA	
C=CCCC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1	12247512	SMEDAJGHYJLRKW-DEOSSOPVSA-N	452.580	3.338	30	50	JGEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	33834268	VZPWBHZLDXJJGH-WHIIXXIBSA-N	457.523	3.270	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	215926721	UYWLSMCQPCLZDG-MTNREXPMSA-N	462.502	3.024	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	20190703	VKVWMLFDDZENDF-DRWCTHJISA-N	487.574	3.325	30	50	JGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC	101925804	UGLSUCKRRFVCHF-YHJVDBJQSA-N	457.523	3.268	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br	19901221	DYHVUSRQOIBTOH-HXUWFJFHSA-N	461.356	3.284	30	50	JGEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O	6492365	GCJIGMCXSBONMD-NRFANRHFSA-N	473.529	3.500	30	50	JGEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	217633841	QPMHNDBVAUWGJQ-LVXYXVKQSA-N	483.542	3.396	30	50	JGEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	20190457	BPKRQVIVOCMHJV-DRWCTHJISA-N	489.590	3.310	30	50	JGEA	
CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111423156	SSGYCIQAXNQIBC-UHFFFAOYSA-N	471.235	3.327	30	50	JGEA	
C=C(C)COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC	253409888	MOVZHTTYYVYYDR-LJQANCHMSA-N	456.539	3.302	30	50	JGEA	biogenic
C=CCOc1ccccc1CN1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1	11913024	XSOPXJDSYGAUBN-NEKDWFFYSA-N	490.604	3.485	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc4ccccc4n3C)C(=O)[C@@]12C	253402757	GQXUQZLKRJSWKG-PGSXWIQSSA-N	487.512	3.245	30	50	JGEA	biogenic
CCOC(=O)COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	8828873	BBQFNTOCZUUUKC-GOSISDBHSA-N	455.305	3.007	30	50	JGEA	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)N(c2ccccc2)N=C1C	100500051	GREJFKYPFWRSQX-AIMKKSDKSA-N	474.611	3.367	30	50	JGEA	
CC1(C)OB(c2cc3c(cc(B4OC(C)(C)C(C)(C)O4)c4nsnc43)c3nsnc23)OC1(C)C	238730545	VZCYKOASVMGCSP-UHFFFAOYSA-N	496.232	3.448	30	50	JGEA	
C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-]	9971709	PHCDMSQMPYHDDC-UHFFFAOYSA-N	481.372	3.466	30	50	JGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	19884230	SAYRWGPMIXNJLM-QFIPXVFZSA-N	486.952	3.268	30	50	JGEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1	8871785	GGPWXBZUFHAQFJ-NRFANRHFSA-N	469.469	3.035	30	50	JGEA	
CCOC(=O)C1=C(CSc2nc(C(F)(F)F)cc(C)c2C#N)NC(=O)N[C@@H]1c1cnn(CC)c1	20607450	PZLBVDLZWGFOCQ-QGZVFWFLSA-N	494.499	3.460	30	50	JGEA	
C=CCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1	16213770	AUKIUSDMUIHMGB-UHFFFAOYSA-N	486.575	3.009	30	50	JGEA	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	1857525706	DALKLAYLIPSCQL-MSQOTRAPSA-N	472.578	3.335	30	50	JGEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)c(OC)c1	1168342	LJXLOAJNRHEBOY-IYMWYRQMSA-N	468.962	3.495	30	50	JGEA	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	19883381	CEDPHFKAKFLFSI-OAQYLSRUSA-N	472.563	3.066	30	50	JGEA	
C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1ccc(Sc3nncn3C)o1)C2	14732900	JIGBWBKDQYDMDT-UHFFFAOYSA-N	489.605	3.430	30	50	JGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	16731804	YFQOPJQWZUJZPA-JOCHJYFZSA-N	453.491	3.493	30	50	JGEA	
CCCc1cc(=O)[nH]c(/N=C(\N=C(/O)[C@H](C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)n1	18096674	ZDCLMKIIAYOMBP-HNNXBMFYSA-N	472.505	3.463	30	50	JGEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491628	OJYHNRLTVOVODH-AKFIHHOOSA-N	464.558	3.422	30	50	JGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1cccnc1	16399988	CWXPYJZDUHNKJV-ORYQWCPZSA-N	450.491	3.389	30	50	JGEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C	253501593	LUJZZFFXIAUOSC-YIIOOPRTSA-N	486.561	3.270	30	50	JGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	20258944	NWAYBMGAUOHTIJ-HIFRSBDPSA-N	468.462	3.331	30	50	JGEA	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253534124	ZLCYIEHMEHJOFC-JZRTWBLVSA-N	474.598	3.089	30	50	JGEA	biogenic
COc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccccc3O)c2=N)cc1	334158421	NDILQXDGMVHSFG-UHFFFAOYSA-N	473.514	3.378	30	50	JGEA	
C[C@H](CC(=O)Nc1ccccc1NC(=O)C[C@H]1C=CCC1)N=C1NS(=O)(=O)c2ccccc21	2325850638	DCUTVLPTKFZQJH-SJORKVTESA-N	466.563	3.437	30	50	JGEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cn(CC)nc3C)CC2)C1=O	11786915	UJZDMMLLXYPGEF-HHHXNRCGSA-N	461.610	3.370	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	13715015	GVFLPCPVWUJVGW-LJQANCHMSA-N	459.886	3.397	30	50	JGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccc(Br)cc1	6624792	NIVMXVMNPCRKJG-MMXTWKRJSA-N	492.351	3.433	30	50	JGEA	
Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3C[C@H]2CC/C3=N\NS(=O)(=O)c2ccc(C)cc2)cc1	102311037	ZGEDGGJOCNOEKM-BKBLZAMUSA-N	488.635	3.482	30	50	JGEA	
COC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@]2(OC(C)=O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21	253534208	PLXIRGXEHLMZNZ-ZMHIUMKHSA-N	486.561	3.128	30	50	JGEA	
C=CCOCC(=O)NC[C@@H]1CC(C)(C)CN1C(=O)[C@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1776003737	ADDLGYHIASPEGJ-DFBJGRDBSA-N	463.619	3.278	30	50	JGEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2)OCO3)C1	252441181	JNIQKAMZVVFCTH-ZRFNAWPJSA-N	454.499	3.004	30	50	JGEA	biogenic
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	253487414	KBDSLGBFQAGHBE-NWERRZNXSA-N	470.518	3.137	30	50	JGEA	
C[C@]12C=C/C(=N/OCC(=O)ON3C(=O)CCC3=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253499503	IREBKXOFZMQZNO-VHHVHOMISA-N	470.566	3.456	30	50	JGEA	biogenic
O=C(C#Cc1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1	15000773	NENTYWUBRQTLKT-MUUNZHRXSA-N	498.608	3.423	30	50	JGEA	
CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl	35851465	DVBUIBGJRQBEDP-UHFFFAOYSA-N	473.718	3.475	30	50	JGEA	in-vitro
COc1ccc(C(=O)CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	253405574	IJEYSHLHPHKBIC-PGSXWIQSSA-N	491.496	3.050	30	50	JGEA	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	2879563	KCRFKARZCXENHW-UHFFFAOYSA-N	480.384	3.078	30	50	JGEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1OCC(N)=O	253403130	GXYHCEGGJMXROH-OBLBUWMUSA-N	461.426	3.210	30	50	JGEA	biogenic
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)NC1=O	16115064	QSDFGMMXKGCQQS-VXSOZLBZSA-N	467.257	3.014	30	50	JGEA	
CCN/C(=N\CCc1ccc(OC)c(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	100079240	CCWAZUDJXXWRCT-FQEVSTJZSA-N	459.543	3.416	30	50	JGEA	
CCOC(=O)[C@H](C)Oc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC	16382626	MELIBFBBHNHQIY-MEDUHNTESA-N	471.373	3.170	30	50	JGEA	
NC(=O)c1ccccc1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	102299978	ZBNMKIWFOPKOGJ-TWKGTMJUSA-N	468.465	3.104	30	50	JGEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(OC)ccc3ccccc13)C2	14746265	XZRMGCDERKRKDI-FQEVSTJZSA-N	460.578	3.350	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	35898310	NIKGDTUCQBHUSZ-JWBPIPTGSA-N	457.523	3.356	30	50	JGEA	
COc1cccc(/C=C2\Oc3cc(OCC(=O)NCC4CCOCC4)ccc3C2=O)c1OC	263586352	SWNCSDRFPFVCQS-UUYOSTAYSA-N	453.491	3.242	30	50	JGEA	biogenic
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C	8926890	YQEVUANAAFXQNF-DEOSSOPVSA-N	479.577	3.335	30	50	JGEA	
COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(C#CC(C)(C)O)cc4)CC3)C2=O)cc1	14746547	LOOKODZVUKQBAT-UHFFFAOYSA-N	475.589	3.246	30	50	JGEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1=O	14960148	NEPVEGQLASSCKD-UHFFFAOYSA-N	489.572	3.192	30	50	JGEA	
CN1CCN(CCCCN2C(=O)CN(/N=C\c3ccc(-c4cccc(Cl)c4)o3)C2=O)CC1	95099969	OUJPNEZOWSXLPI-XYGWBWBKSA-N	457.962	3.226	30	50	JGEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccs1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	227249795	KRPQOPDMBHSFMP-PBNUPURSSA-N	485.656	3.443	30	50	JGEA	
CN(CCN(C)C(=O)COc1ccc(C#N)cc1Cl)C(=O)COc1ccc(C#N)cc1Cl	2325722653	OZOWDXODSURXJJ-UHFFFAOYSA-N	475.332	3.111	30	50	JGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O	15004947	PFHFADBFICDFGL-XMERXJNXSA-N	454.567	3.240	30	50	JGEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1	26687565	PPYFYFSMUXPPET-ZPBCLNFZSA-N	452.557	3.035	30	50	JGEA	
Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(-c5nn[nH]n5)c4)C3=O)c2=O)cc1C	1775953635	OWUCVDKALCKRHL-UHFFFAOYSA-N	466.505	3.261	30	50	JGEA	
C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)c1n[nH]c(=O)c3ccccc13)CC2	11970316	ZXDKNLMGWBNFJX-NOZRDPDXSA-N	498.583	3.249	30	50	JGEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN([C@@H](C)CCn3cccn3)CC2)C1=O	12218593	BOVOIARPIQDLGB-RXFWQSSRSA-N	465.573	3.069	30	50	JGEA	
COC(=O)[C@@](F)(OC(F)(F)C(F)(F)O[C@@](F)(C(=O)OC)C(F)(F)F)C(F)(F)F	670422566	YMCLVZUBWLUXID-OLQVQODUSA-N	450.128	3.007	30	50	JGEA	
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2	1425729	LYLFHLRNUWVKBN-HXUWFJFHSA-N	466.519	3.262	30	50	JGEA	
CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	9034188	GKNHGOOCWPJLFO-UHFFFAOYSA-N	455.308	3.425	30	50	JGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(O)cc1	16730934	QMVDOISJDRZOMN-JOCHJYFZSA-N	454.523	3.330	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	35898320	NLTZKKWSLMIBDE-ZMGZOTOVSA-N	487.549	3.364	30	50	JGEA	
O=C(O)[C@H]1[C@H](C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)[C@H]2C=C[C@H]1O2	239248126	YCVXBBKFPLJMEB-AAVRWANBSA-N	487.324	3.500	30	50	JGEA	
C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	8828882	CDOMCOPCMGZESS-NRFANRHFSA-N	484.578	3.116	30	50	JGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	9312753	DYBCSNJBFBFRCF-XMMPIXPASA-N	496.560	3.018	30	50	JGEA	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1	17179891	LMYOBCKRXFKSON-NRFANRHFSA-N	490.553	3.081	30	50	JGEA	
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1cccc(OC)c1	9262055	GHDMTSIXXABXHI-UHFFFAOYSA-N	467.551	3.393	30	50	JGEA	
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	20189178	ALYHXPPXLLOMNU-XMMPIXPASA-N	479.577	3.478	30	50	JGEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1	908202	LSEJKJDMKIHRRT-OAQYLSRUSA-N	481.530	3.012	30	50	JGEA	
C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	15012648	XXNYMTIHMAXREP-UYRXBGFRSA-N	450.491	3.406	30	50	JGEA	
C=C(C)COc1c(OC)cccc1[C@H](CC(=O)OC)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	888090139	FAPJQRDVCDXZCJ-FQEVSTJZSA-N	481.549	3.487	30	50	JGEA	
COCCN=c1nc(Sc2nc(C)cc(C)c2C#N)[nH]c(Sc2nc(C)cc(C)c2C#N)n1	1875391175	BARQEKRSUHBQOA-UHFFFAOYSA-N	478.607	3.421	30	50	JGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2055125	JKARNFYYDVTNBI-GOSISDBHSA-N	466.328	3.321	30	50	JGEA	biogenic,in-vitro
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533849	SIRRXTGEADRPMY-IBGQDLRDSA-N	495.664	3.471	30	50	JGEA	biogenic
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@]21[C@H]1C=C[C@H]3C1	257357674	PINQFTXGLPSWHX-YUAQJKAESA-N	454.569	3.035	30	50	JGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	257372727	BKULYGKWNYMZML-HAAHNTMKSA-N	490.597	3.117	30	50	JGEA	
O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	100424875	SFDWFEVITRFXMK-UHFFFAOYSA-N	470.957	3.272	30	50	JGEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	169693402	NLTZKKWSLMIBDE-ZPYPVQIUSA-N	487.549	3.364	30	50	JGEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	248232702	LJQKSAIRVJCXHL-LEKPLPIFSA-N	475.614	3.331	30	50	JGEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O	16265857	KJCPLDSKENJRNB-QFIPXVFZSA-N	472.513	3.469	30	50	JGEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)CCC2	6189399	CBLIMSSGGVLGKY-UHFFFAOYSA-N	471.589	3.430	30	50	JGEA	
O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1	104299437	PINQFTXGLPSWHX-RBZQQUERSA-N	454.569	3.035	30	50	JGEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)Nc3ccc(O)cc3C(=O)O)C(=O)[C@@]12C	828909142	JFXVSAKNYUICKJ-YQACCMODSA-N	479.441	3.085	30	50	JGEA	biogenic