smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O	257361270	VPBDKCJWEFIYJT-IVUPUJLLSA-N	587.758	3.906	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc2c(c1)n(C)c(=O)n2C	888089131	KHIGRQHXEXPAFZ-BOWJYTNOSA-N	585.009	3.629	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(Cl)cc1	9349836	LUXIFVBENDAGNH-JOCHJYFZSA-N	519.019	3.739	30	50	KHEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@@H]2CCCO2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226256	MQJLPWFRJVAPSQ-VNKANIAHSA-N	794.895	3.727	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)N3CCCc4ccccc43)C(=O)[C@@]12C	253398863	CJDRWGYPPINOPC-TYZGFQJPSA-N	530.577	3.528	30	50	KHEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253654686	BTVYFIMKUHNOBZ-OSIZACAASA-N	695.762	3.630	30	50	KHEA	in-vitro
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1	1469798	PTPUIOSNPCLOLL-QFIPXVFZSA-N	511.987	3.764	30	50	KHEA	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)c1C	1110835	DPJUXXJCUGIQJP-NRFANRHFSA-N	536.412	3.635	30	50	KHEA	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)[C@@H]2C1=O	221535236	TUMAUVZWNBAIHN-HBFSDRIKSA-N	567.911	3.779	30	50	KHEA	
CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCC/C(O)=N/C/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O)C(C)(C)C[C@@H]3C	328579119	SCKQNKRILFCMDK-OWGNXEHCSA-N	906.665	3.766	30	50	KHEA	
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	4273374	YTHKMAIVPFVDNU-GPTWTFMPSA-N	532.586	3.599	30	50	KHEA	biogenic,in-vitro
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	6143972	ZRAQBAFDBKTICO-JOCHJYFZSA-N	515.404	3.758	30	50	KHEA	
COc1ccc(-c2nn(Cc3ccccc3)cc2/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)cc1	20568818	JRVRQSJROWZDTC-YUMHPJSZSA-N	506.584	3.937	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@H]2C3[C@@H]4C5C6[C@@H]4C([C@@H]6[C@@H]53)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	248032839	QYMXRSPBZWPUFR-OAAUGTSTSA-N	500.638	3.644	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@@H]12	253502444	FDZGGUZEWBKPAY-IXUNMVRVSA-N	574.711	3.578	30	50	KHEA	
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)CCC(=O)NCCc1ccc(F)cc1	254568708	DSGJHGLCXMRKCC-VOUNWXDJSA-N	583.697	3.611	30	50	KHEA	
C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3nnc(C(=O)OC)c3C(=O)OC)C[C@H]2C(=O)NCc2ccc3ccccc3n2)CC1	101848272	MZVDXHLFKCUXJE-DSBYRVASSA-N	572.666	3.634	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(CO)c1	888089554	MXNYFTHSTXEDEE-SPJPXBDJSA-N	560.983	3.940	30	50	KHEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)c1OC	218069268	BAMXPAFBFSZCDG-JJUBJSHISA-N	501.491	3.625	30	50	KHEA	biogenic
CC[C@]1(C)O[C@@H]2C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H](C)[C@H]2O1	253498899	AREVVFYJJNACSQ-MOKUEBKXSA-N	588.738	3.968	30	50	KHEA	biogenic
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)CCC(=O)NCC1CCCCC1	253504451	CPWQPDILTSXIIH-JZAWWUGUSA-N	555.712	3.585	30	50	KHEA	biogenic
Clc1ccc(COc2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c(Cl)c1	100443803	ZRFLVWAUHMLWMM-LQKURTRISA-N	544.443	3.877	30	50	KHEA	
COC(=O)c1cc(=O)c2cc(N/C=C3/C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)ccc2o1	824566630	AAIBKYSAZNZRGU-HRKCMVCUSA-N	567.934	3.738	30	50	KHEA	biogenic
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	101129389	XRRGPQKCABAHQE-JBDHCHCMSA-N	576.671	3.933	30	50	KHEA	
C=CCOc1c(I)cc(I)cc1/C=C1\SC(=N)NC1=O	59640802	VZNHMHDJTKJKNK-YHYXMXQVSA-N	512.110	3.599	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	1857525808	NZHZHIOPSSXRFD-DEKBERBHSA-N	771.972	3.532	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/C[C@H](O)c3ccccc3)N=C12	334158140	SWDRLFXZBZQJIN-NZILEHSPSA-N	556.691	3.574	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NC[C@H](c3ccco3)N3CCCC3)C(=O)C[C@H]1C)C2=O	824567113	LVKKGMAEFYZEQE-SYXJPVGWSA-N	528.989	3.753	30	50	KHEA	biogenic
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	226553435	YTHKMAIVPFVDNU-WPWLGPENSA-N	532.586	3.599	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3nc4ccccc4[nH]3)C(=O)[C@@]12C	253395800	APARQPSNVXAQLF-BSKIJULFSA-N	501.539	3.667	30	50	KHEA	biogenic
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)CCC(=O)NCCC1=CCCCC1	257198907	LPBLSQCGWKWXOP-GYIBNSTHSA-N	567.723	3.895	30	50	KHEA	biogenic
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1cc(Br)ccc1O	2881853	LMAQJAJVMUQLPZ-UHFFFAOYSA-N	561.414	3.903	30	50	KHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)cc1OC	38150078	ZKHRGQBFSOKCNK-SANMLTNESA-N	572.680	3.883	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@@H]12	253502451	FDZGGUZEWBKPAY-KNSNJWFFSA-N	574.711	3.578	30	50	KHEA	
Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2842147	UGCWWTXOIFWAHY-UHFFFAOYSA-N	501.037	3.941	30	50	KHEA	
C=CCOC[C@@]1(C(=O)NC[C@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2F)CN(C(=O)OC(C)(C)C)CCO1	1776004477	KWZPPGUYFPOIMF-VVFBEHOQSA-N	589.705	3.681	30	50	KHEA	
CC(C)(C)OC(=O)N1C[C@H](NC(=O)C(=O)N=c2ccn(-c3ccc(C#N)cc3F)[nH]2)C[C@H]1c1ccc(Br)cc1	1875350885	DMAOTKUDOTVPJA-KNQAVFIVSA-N	597.445	3.873	30	50	KHEA	
N#Cc1cn(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccc(Br)cc3)cc2)[nH]c1=N	1875352970	HRAIRPZVUAKNQK-FQEVSTJZSA-N	509.364	3.659	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1857525265	HPDKBPXHXBGCAY-TVACIDDRSA-N	523.670	3.718	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)C[C@]12C	253498910	AKEJUQGOAIWLDQ-VJLASSFASA-N	527.614	3.633	30	50	KHEA	biogenic
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O	8858007	BHWSOPPBNAJZFB-HKWRFOASSA-N	508.625	3.754	30	50	KHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20029417	DHXNSPXJRHHARW-QFIPXVFZSA-N	500.979	3.658	30	50	KHEA	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc1O	824567365	QKDCRVNUQJMNGW-MPWIDKEBSA-N	581.965	3.707	30	50	KHEA	biogenic
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O	2080934476	SQFPENBTEPXXCZ-DFCPNLHHSA-N	637.814	3.894	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1789371	QCCJLLYKFVYIJS-ORDRXGECSA-N	595.633	3.513	30	50	KHEA	
COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	888089576	OVWHASSEUIBLKN-TYMBRJEESA-N	522.945	3.502	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O	2080944091	QAIUZRCRFCOFHM-VOSPZFLXSA-N	653.813	3.599	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	9262556	COEPRZZDENUBSK-KRWDZBQOSA-N	523.615	3.871	30	50	KHEA	
O=S(=O)(N/C(=N/c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1)c1ccccc1	38151021	JICSCHGTUPEQFP-UHFFFAOYSA-N	538.022	3.557	30	50	KHEA	
C=CCn1ncc(CN2CCCCOc3cc(ccc3OC)[C@H]3C[C@H](CNC(=O)C2)[C@@H]2CCCN23)c1C	1704321386	LUBNRHRSZUMFNM-DMTNHVFBSA-N	507.679	3.703	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	100795547	QXRACSWPSJGWRD-ZMIGGIFCSA-N	544.560	3.916	30	50	KHEA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(CC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(=O)CCOC(=O)C[C@H](S)OC(=O)O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O	1776111237	HVTKQWFEWLSPCA-PXQQBGMASA-N	952.167	3.622	30	50	KHEA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1	252585356	HZCSTPSWJFWZHP-RCHMCCFMSA-N	518.467	3.616	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc4cc(Cl)ccc4n3C)C(=O)[C@@]12C	253415122	ZRXHHZWYEZWMPV-LKCKWYFFSA-N	521.957	3.899	30	50	KHEA	biogenic
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	2863450	UILMOWIFFRTCFM-CRICUBBOSA-N	503.521	3.939	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1F	100673165	JQGWQLNTFSCVAW-QFIPXVFZSA-N	533.394	3.897	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)N=C1N=CNN1[C@H]3c1ccc(O)c(Cl)c1)C2=O	888089881	NEBRIRQHMDSBRH-LYAPKVICSA-N	543.363	3.853	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	256447466	NZHZHIOPSSXRFD-URFYHZTISA-N	771.972	3.532	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1	2665658	BDYNJWDPLZPUHP-SUUDBTLLSA-N	577.662	3.890	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3C[C@@H]4[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@H]5C[C@H]2[C@@H]2[C@H]3[C@@H]4[C@@H]25)cc1	257358933	XJKBUPBWTWTRNW-SZIGZUFSSA-N	500.638	3.929	30	50	KHEA	
CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)O	253502344	CKUPKSMEYGZKGK-HIZUYFJISA-N	559.700	3.757	30	50	KHEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@@H]2CCCO2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671822	MQJLPWFRJVAPSQ-YQGIRCCLSA-N	794.895	3.727	30	50	KHEA	biogenic
C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2)ccc1F	1875294477	SSJMYISSWQCTCO-NLFFAJNJSA-N	543.661	3.639	30	50	KHEA	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12	95551458	MIUJOEGCYRFQIS-CIOWKSOTSA-N	767.825	3.924	30	50	KHEA	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	97969515	MKDHUUOIFUMSHZ-SANMLTNESA-N	554.640	3.719	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O	253499858	PUKMCTZYHAKDEA-MXAXITQVSA-N	517.619	3.645	30	50	KHEA	biogenic
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O	253503496	QAIUZRCRFCOFHM-IABFOVOQSA-N	653.813	3.599	30	50	KHEA	
CC1=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CCCOC(C)C)N=C2C=C1	334158469	PSWBYQAHMVPKKT-ZGFSDMKFSA-N	536.701	3.656	30	50	KHEA	
C=CCn1nc(C)c(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)c1C	1875240443	CVQVDEHHMSVBAI-FCHUYYIVSA-N	516.598	3.863	30	50	KHEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	150439349	NBZCWOOWJURDBG-CBYYHRJHSA-N	676.529	3.994	30	50	KHEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	936069318	BTVYFIMKUHNOBZ-RLEZIREISA-N	695.762	3.630	30	50	KHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1	38146801	LRUHTFWZHXBJBX-MHZLTWQESA-N	583.751	3.925	30	50	KHEA	
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	253503195	JLJKKFQQVJVIEC-YSBVUEBUSA-N	573.731	3.516	30	50	KHEA	
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)[C@]1(OC2=O)c2ccc(N=[N+]=[N-])cc2O[C@H]2C=C(N=[N+]=[N-])C=C[C@@H]21	215863489	KVUJKFQKNGAJST-DINANHODSA-N	687.578	3.753	30	50	KHEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1	6057245	NZDCTYHPNOXCPP-JOCHJYFZSA-N	556.438	3.873	30	50	KHEA	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	1421893	PNRZUYMQKYVLTE-YFNKSVMNSA-N	527.552	3.968	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O	253506323	SQFPENBTEPXXCZ-NIGSYNKISA-N	637.814	3.894	30	50	KHEA	
CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C	67913222	IHEJMZHKJYHVFF-NETQQFODSA-N	662.861	3.535	30	50	KHEA	biogenic,in-vitro
NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	253470659	VVCRDFGFIJADCQ-QFIPXVFZSA-N	586.420	3.826	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	35396062	OMFYJLGJUIYCMO-ZFGLAFRWSA-N	501.601	3.521	30	50	KHEA	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N	19853107	IVIQDGSMKYNMAA-UHFFFAOYSA-N	503.540	3.609	30	50	KHEA	
COc1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3OC)nc(N3CCOCC3)n2)cc1	334160725	LDFNVODAYOUETC-ZVHZXABRSA-N	514.384	3.678	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H](CO)NC(=O)c1ccccc1	12379143	PZMLPVUNFICNFG-LJQANCHMSA-N	520.640	3.782	30	50	KHEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O	29752953	UBFGCJJWQOWZEC-DRWCTHJISA-N	548.614	3.608	30	50	KHEA	
COCc1nc2ccc(N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@]4(C)C3=O)cc2[nH]1	888089302	UHLDPWCMOWKVFW-PJYIVQDXSA-N	503.511	3.703	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCOc3ccc(Br)cc3)C(=O)[C@@]12C	253411799	PDBSZEOKMBDNNI-WGKDYUSESA-N	542.382	4.000	30	50	KHEA	biogenic
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O	253503188	JLJKKFQQVJVIEC-LTJUTITQSA-N	573.731	3.516	30	50	KHEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1	1219757	YTOUZNWDICQZIG-FQEVSTJZSA-N	513.369	3.879	30	50	KHEA	
CNc1cc2nc(O)n(-c3ccc(N/C(O)=N/S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F	43153259	LGSDFTPAICUONK-UHFFFAOYSA-N	523.955	3.702	30	50	KHEA	investigational
COc1cccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)c1OC	253501728	CXVOPJQBVVUOTC-INTXJLDHSA-N	553.696	3.988	30	50	KHEA	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc(OC)c1O	824567532	XATUHBAQIKHCTF-VGFRKDMCSA-N	611.991	3.716	30	50	KHEA	biogenic
COc1cc([C@@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596471	VKHBNENNTADGEG-WZOQPVFMSA-N	762.212	3.904	30	50	KHEA	biogenic
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	16700293	NGWYZKOLBFCFID-ZMIGGIFCSA-N	504.608	3.760	30	50	KHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	20135520	DMSAVMQTJKUUBW-XMMPIXPASA-N	512.603	3.950	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(-c4cccs4)no3)C(=O)[C@@]12C	253407336	JTCHIWPYYZFNGC-ICCXZJDVSA-N	521.551	3.512	30	50	KHEA	biogenic
C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1OC	217889267	NRQNEGMUQGISRC-OAQYLSRUSA-N	545.592	3.656	30	50	KHEA	biogenic
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	254515094	VTRDANCBYRZCRZ-XTGQEQFISA-N	801.998	3.506	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN=c2nc(Br)[nH]n2C)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443232	ZTUVRPYJRPGVPM-IPUBMHSMSA-N	779.041	3.833	30	50	KHEA	
CC1(C)C[C@H](/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	252679526	NRDPILNQZQLTHU-ZNRZDYLXSA-N	515.691	3.728	30	50	KHEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)N=C1N=CNN1[C@@H]3c1ccc(O)c(Cl)c1)C2=O	888089880	NEBRIRQHMDSBRH-JTDGLRAPSA-N	543.363	3.853	30	50	KHEA	
CC1(C)C[C@H](/N=C\[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	252679523	NRDPILNQZQLTHU-QBOHOZAXSA-N	515.691	3.728	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	1772492339	FIAPYSZTDXLPJR-SNYCKUCKSA-N	536.669	3.853	30	50	KHEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	253506744	XBTXBBSBVZSQOF-DRQRQLNBSA-N	603.716	3.656	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491970	QLRINTQOBWHXKO-MBKPGNTCSA-N	500.636	3.718	30	50	KHEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccnc2)nc1C	6385908	CPAMOQVMHKGRQT-IBGZPJMESA-N	507.524	3.577	30	50	KHEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCN=[N+]=[N-]	1501017406	XAHHWMVRWITDCA-UBMKIDDGSA-N	600.798	3.777	30	50	KHEA	
CC[C@H](C)[C@H](N/C(C)=C1\C(=O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	1848443440	RTYYALHJWQSNRV-CWVXSTFLSA-N	666.171	3.935	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	101130468	NVQBNQORWVIWNW-XKGHIZKOSA-N	569.639	3.843	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2coc3ccccc3c2=O)=C(O)C1=O)c1coc2ccccc2c1=O	217949267	DRPHMXZLLGVTBW-HDICACEKSA-N	600.532	3.669	30	50	KHEA	biogenic
CCSCCOC(=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	35395974	NKWLCUSQAKKJBF-YFZFPPMRSA-N	502.589	3.813	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531178	NZHZHIOPSSXRFD-PPOYLETGSA-N	771.972	3.532	30	50	KHEA	biogenic
CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)ON3C(=O)CCC3=O)ccc21	76945181	CXYYHBMOVJJZTD-UHFFFAOYSA-N	527.533	3.607	30	50	KHEA	in-vitro
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	9354331	UYPSOMLCOGRYPC-DEOSSOPVSA-N	512.603	3.948	30	50	KHEA	
CC(C)(CNC(=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@H](O)C(=O)O	1772492549	AFJXYTWZLFQIML-MATKPLPESA-N	504.668	3.661	30	50	KHEA	
C=CCCC(=O)N[C@@H]1CN(C(=O)c2ccccc2S(=O)(=O)N(C)CC=C)CC[C@@H]1c1ccc(F)cc1	1875295224	UIGMYLBGZFVEBO-ISKFKSNPSA-N	513.635	3.713	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1C	9042289	JRQDNJWCSAPIJL-QFIPXVFZSA-N	515.404	3.677	30	50	KHEA	
C=C(C)C(=O)OC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)COC(=O)C(=C)C)cc2)cc1	4655156	AMFGWXWBFGVCKG-DNQXCXABSA-N	512.599	3.731	30	50	KHEA	biogenic,in-vitro
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F	53294263	YUUGYIUSCYNSQR-GFCCVEGCSA-N	543.461	3.935	30	50	KHEA	in-man
COc1cccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)c1OC	253501729	CXVOPJQBVVUOTC-LPJHEPFLSA-N	553.696	3.988	30	50	KHEA	
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	8195655	IXFPJGBNCFXKPI-FSIHEZPISA-N	650.762	3.928	30	50	KHEA	in-vivo
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679736	QLRINTQOBWHXKO-BAENWPLBSA-N	500.636	3.718	30	50	KHEA	biogenic
CN(C)c1ccc(/N=C2\C=C(NC(=O)c3ccco3)C(=O)C=C2NC(=O)c2cccc([S@@](=O)OF)c2)cc1	6287055	VREMNSJWNYQFHW-IUKQTKBXSA-N	536.541	3.552	30	50	KHEA	
N#Cc1cccc(C(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)c4ccc(F)c(F)c4)C[C@@H]3C(=O)NCC2)c1	1875240435	CTQXQAHHJLQVBE-FTJBHMTQSA-N	558.585	3.733	30	50	KHEA	
COc1cc(OC)cc([C@H]2CCN(C(=NCCNc3nccc(C(F)(F)F)n3)NC[C@H]3CCCO3)C2)c1	2325824629	JZRIUVQZNICJPC-PKOBYXMFSA-N	522.572	3.539	30	50	KHEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1	253471775	ZLEYMJIMRXHXKH-HSZRJFAPSA-N	571.449	3.926	30	50	KHEA	
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)C(=NC[C@H](O)c3ccccc3)N=C12	2082929063	SWDRLFXZBZQJIN-MJGOQNOKSA-N	556.691	3.574	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253502182	FUVDYCXBYAAAMB-JTMAXEGCSA-N	569.743	3.950	30	50	KHEA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1	252585355	HZCSTPSWJFWZHP-QQYMZXKGSA-N	518.467	3.616	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253505359	JSQRMXTWGNYVKY-BIHULXJXSA-N	689.806	3.552	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C)c3nc4ccccc4n3C)C(=O)[C@@]12C	263586849	YQPJPVZJYVZSTO-LTRCBQONSA-N	501.539	3.806	30	50	KHEA	biogenic
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	1772492484	XSVLJDXXHYPGBB-KQOSKVAVSA-N	583.722	3.996	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1857525264	HPDKBPXHXBGCAY-IOYIPWOLSA-N	523.670	3.718	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	8433206	UWUMMSQABAMXJU-QPJBPQEWSA-N	586.622	3.794	30	50	KHEA	
CCSCCOC(=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	35395976	NKWLCUSQAKKJBF-MMACOIQUSA-N	502.589	3.813	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N@@+]5(C)[C@H]6C[C@H](OC(=O)[C@@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@@H]65)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253502031	YSERMVLNNCPEPQ-HKOHXXMBSA-N	732.891	3.781	30	50	KHEA	
COc1cc2nc(CSCCN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)nc(O)c2cc1OC	253623612	BEFNURFBTCKXIF-VXUAEHAASA-N	621.668	3.758	30	50	KHEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OCC(=O)O)cc1	888089439	CWUGNMKPZQTENQ-MKZCTLKTSA-N	574.966	3.902	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@H]1C)C2=O	1857526589	NMYXYPOURUOBKF-GJDSJPDUSA-N	567.982	3.711	30	50	KHEA	
C#CCOc1cc(Br)c([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OCC	13913954	LEALVUGYWGHWAY-QFIPXVFZSA-N	514.445	3.969	30	50	KHEA	
CC(C)(O)CC[C@@H]1OC(C)(C)O[C@@]1(C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C	1772820114	GXNNYSDWRVKVJY-SBHHVGDTSA-N	520.707	3.652	30	50	KHEA	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1OC	1776003954	DVSJZKQANYFMMN-RPBOFIJWSA-N	600.738	3.558	30	50	KHEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccnc2)nc1C	6385894	CPAMOQVMHKGRQT-LJQANCHMSA-N	507.524	3.577	30	50	KHEA	
CC[C@@]1(C)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	253531285	AREVVFYJJNACSQ-YWLJLHQVSA-N	588.738	3.968	30	50	KHEA	
COc1ccc2c(ccn2CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1	253409528	LYIYQGFNHFRZOZ-NKVKBKOUSA-N	516.550	3.822	30	50	KHEA	biogenic
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	255205761	DIEUZIPSDUGWLD-ASCNBSCTSA-N	516.675	3.843	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(N4CCCCS4(=O)=O)c3)C(=O)[C@@]12C	828238003	RWIVLUNUPQDKDG-HACONHBVSA-N	552.605	3.611	30	50	KHEA	biogenic
CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	198359346	VLBCUOVMSMAIJC-TWBYQJPCSA-N	991.929	3.756	30	50	KHEA	
Cn1c(O)nc(=O)c2c1nc(NN=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	253532980	SXAWYGOUGRRKIR-JUIXYSQOSA-N	509.910	3.500	30	50	KHEA	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)CC1	2325874992	CVHANCGQKJXYSI-JOCHJYFZSA-N	577.597	3.622	30	50	KHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1	38146799	YCMMLAFDCUHCPL-MHZLTWQESA-N	569.724	3.751	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3C[C@@H]4[C@H]5[C@H]6[C@H](C[C@@H]2[C@H]6[C@@H]53)[C@H]4OS(=O)(=O)c2ccc(C)cc2)cc1	257358934	XJKBUPBWTWTRNW-TXYLJXCQSA-N	500.638	3.929	30	50	KHEA	
O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)c2ccccc2C1=O	100721672	VTVUCNCEGWQSJU-UHFFFAOYSA-N	552.926	3.693	30	50	KHEA	
CC[C@H](C)[C@H](NC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(N)=O	823491167	QBBSYFYIOHXAKY-KJWZIVQLSA-N	645.105	3.996	30	50	KHEA	biogenic
C#Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)C(=O)c2ccc(S(N)(=O)=O)c(C)c2)c(F)c1	2325899589	MJJWZTGEYMMWCT-UHFFFAOYSA-N	513.978	3.697	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc(N4CCCCS4(=O)=O)c3)C(=O)C[C@H]1C)C2=O	824566668	ANNAVDVGJSGUFT-BYINQASASA-N	575.039	3.775	30	50	KHEA	biogenic
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	16391965	DEQJUPOOQIWHEL-KRWDZBQOSA-N	524.603	3.840	30	50	KHEA	
Cc1cc([C@H](C(=O)NCC2CC2)N(Cc2ccc(C#N)cc2F)C(=O)C[C@H](N2CCOCC2)C(F)(F)F)cnc1C	2325839125	JUJOJUVUNDVLQW-AHKZPQOWSA-N	575.607	3.959	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253504470	CVXPWHDYRLDSKV-BTJHKXFMSA-N	646.737	3.614	30	50	KHEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O	59821624	PDESTUDWFLPLCN-BFFNPARHSA-N	562.538	3.776	30	50	KHEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@H](O)C[C@@]43C)c2c1	254396179	IDYPHOUSCUFIAJ-WXELCRPKSA-N	678.779	3.660	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)C[C@@H]1C)C2=O	888090029	WXPHCVGGJLMCEI-KPCHHGAQSA-N	551.983	3.833	30	50	KHEA	
C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1	17195094	JVQNUGQMSOYADA-UHFFFAOYSA-N	519.678	3.836	30	50	KHEA	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	257493003	NISPVUDLMHQFRQ-BQEMWWCYSA-N	514.659	3.619	30	50	KHEA	biogenic
CCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772491997	AOAPAYABMHKKSZ-MKGJDKIHSA-N	531.694	3.557	30	50	KHEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@H]2CCCO2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671821	MQJLPWFRJVAPSQ-XDWPDZNDSA-N	794.895	3.727	30	50	KHEA	biogenic
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2851420	JWZPKWSALJKFOJ-UHFFFAOYSA-N	524.672	3.708	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	253502197	IEGANGRNVGDASB-MJLKZZHTSA-N	555.693	3.699	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	35240911	ARYKETISLVXUSG-JEWAVWJGSA-N	511.596	3.702	30	50	KHEA	
C=CCOC[C@H](C(=O)NC[C@@H](C)NC(=O)C1(COCC=C)CCN(C(=O)OC(C)(C)C)CC1)C(C)(C)C	1775990312	WTHWFKFHHSBRFB-FGZHOGPDSA-N	523.715	3.692	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@@H](C)O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442557	ANBDNKVLJYZAPY-ZBYRNTSKSA-N	634.078	3.789	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	1857525810	NZHZHIOPSSXRFD-SAKOZSKUSA-N	771.972	3.532	30	50	KHEA	
CCCC[C@@H](NC(=O)[C@H](C)NC(=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(=O)O	253501689	UHPBLLBHBKEUSD-KRIQOEEKSA-N	545.721	3.947	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	824567556	YVUDOEGMGBDESB-SEOBPYHUSA-N	640.045	3.617	30	50	KHEA	biogenic
CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O	1501017168	VLBCUOVMSMAIJC-GEBMKOJESA-N	991.929	3.756	30	50	KHEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	6296791	SKHPIHJEAHNDHC-HXUWFJFHSA-N	513.915	3.679	30	50	KHEA	
COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OC	888089961	RHAYNJFIDCXSOM-QHKZHTQNSA-N	552.971	3.511	30	50	KHEA	
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)CCC(=O)NCCc1ccc(F)cc1	254568705	DSGJHGLCXMRKCC-CXYAWLKDSA-N	583.697	3.611	30	50	KHEA	
C=C(C)[C@@H]1CC=C(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2c[nH]c3ccccc23)CC1	102709052	GKFMMVUKYIEJTC-CIXCFARBSA-N	516.646	3.823	30	50	KHEA	
NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	253470658	VVCRDFGFIJADCQ-JOCHJYFZSA-N	586.420	3.826	30	50	KHEA	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2918547	MLVCMEMTTLSKFF-QKSFETHESA-N	504.608	3.680	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc3c(c2c1=O)CCCC3	1895057	MPOSOXRVNLIMJT-UHFFFAOYSA-N	500.671	3.903	30	50	KHEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1cccc2ccccc12	25783695	CMLFNLBXIDNRPU-LGJNPRDNSA-N	503.360	3.833	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253533621	OHPFWUCPFOYCAG-PCQAXZACSA-N	601.810	3.716	30	50	KHEA	biogenic
COc1ccc(N2CCC[C@H](N3C(=O)[C@H](CC(=O)Nc4cnccn4)S/C3=N\c3ccccc3OC)C2=O)cc1	1875350805	AURBYFIOLOEBAC-MGPTUMJOSA-N	560.636	3.650	30	50	KHEA	
CCSCCOC(=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	2806083	NKWLCUSQAKKJBF-UQIDSAAFSA-N	502.589	3.813	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)C(=O)[C@@]12C	263586196	RDAGNLMUBWOSNR-XYCGTHLWSA-N	548.567	3.602	30	50	KHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3ccccc3)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)[C@@]12C	263586760	XQVKLKBKVVRRLT-FWEQUIPESA-N	663.727	3.577	30	50	KHEA	biogenic
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1	1219758	YTOUZNWDICQZIG-HXUWFJFHSA-N	513.369	3.879	30	50	KHEA	
COc1cc([C@H](CC(=O)NCC#N)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	826718751	URRCLTJSQPLCOM-JRJBARMQSA-N	570.982	3.620	30	50	KHEA	biogenic
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	9672890	JKEPKARZWJKMED-PRPYNDMISA-N	503.617	3.700	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	9993612	WSWLANZWLSJGGY-AREMUKBSSA-N	524.614	3.712	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2cc(Br)ccc21	150398342	BMPZVQLWBRRNRX-IECPXTFPSA-N	704.555	3.902	30	50	KHEA	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253503121	GHZYCHXISZLQFT-BSSQYPLPSA-N	584.750	3.719	30	50	KHEA	
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	252346785	CIWBQSYVNNPZIQ-WEYKAHBWSA-N	504.595	3.818	30	50	KHEA	
CCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	245283962	PIEYYMFAQMSYFF-WSGIOKLISA-N	515.644	3.580	30	50	KHEA	biogenic
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)c1ccccc1	253503609	RYCRVRSGYQZCDH-KGWRPVTQSA-N	565.707	3.990	30	50	KHEA	
C#CCOc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC	217882074	QCQLRLDENDSITF-OAHLLOKOSA-N	516.458	3.744	30	50	KHEA	biogenic
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	39286375	CIWBQSYVNNPZIQ-FCMKFZPZSA-N	504.595	3.818	30	50	KHEA	biogenic,in-vitro
O=C(CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)ON1C(=O)CCC1=O	100546280	OEKZTXDDIMSZIG-UHFFFAOYSA-N	586.553	3.563	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC=C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	101128207	JGDFTPJPCVOAQW-ASSGYOTOSA-N	532.618	3.546	30	50	KHEA	
CCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772491995	AOAPAYABMHKKSZ-JTYLJPIFSA-N	531.694	3.557	30	50	KHEA	
C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1	217863914	KACQRQZFWHGNPN-QFIPXVFZSA-N	515.566	3.647	30	50	KHEA	biogenic
Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2Cc2cccc3ccccc23)n(C)c1=O	102269375	ODBIGPWNMPINOJ-UVHMKAGCSA-N	533.386	3.549	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3c4c(c(OC)c5c3OCO5)CN(C)CC4)C(=O)C[C@H]1C)C2=O	1857526229	CNZXZKSCJYBXAJ-JWDXABDYSA-N	613.063	3.638	30	50	KHEA	
Cc1cc([C@H](C(=O)NCC2CC2)N(Cc2ccc(C#N)cc2F)C(=O)C[C@@H](N2CCOCC2)C(F)(F)F)cnc1C	2325839128	JUJOJUVUNDVLQW-XNMGPUDCSA-N	575.607	3.959	30	50	KHEA	
Cc1ccc(Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5356424	ZNCLMOMYPQNVEJ-OCSSWDANSA-N	508.582	3.815	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	9994446	OIUUSFJIZRSOMF-SANMLTNESA-N	505.615	3.536	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	33797491	VNCYSQOIBUCSSL-LMIFWLCCSA-N	533.643	3.622	30	50	KHEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	253522715	NZHZHIOPSSXRFD-SEDHMQCASA-N	771.972	3.532	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253506901	YYLYQOFMNOOCCN-BKGCIRQPSA-N	587.710	3.938	30	50	KHEA	
CC(C)(CNC(=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@H](O)C(=O)O	252677862	AFJXYTWZLFQIML-NVOGBEGZSA-N	504.668	3.661	30	50	KHEA	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	253506739	XBTXBBSBVZSQOF-DKVFTVCFSA-N	603.716	3.656	30	50	KHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1	38146798	YCMMLAFDCUHCPL-HHHXNRCGSA-N	569.724	3.751	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1C	9042292	JRQDNJWCSAPIJL-JOCHJYFZSA-N	515.404	3.677	30	50	KHEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	100839312	KSJZKQLCHHOELC-MKWGYRPRSA-N	534.634	3.769	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(Br)c1	4642209	SFLBDFYSSMXWOP-QFIPXVFZSA-N	563.470	3.848	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	100725290	RRVWLVYLXLKQAV-UGUGFTGJSA-N	534.037	3.743	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F	100678475	FQMCJMCAVRVJHX-QFIPXVFZSA-N	579.419	3.612	30	50	KHEA	
C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1	1485409	SHNBLWMBWXIKMR-UHFFFAOYSA-N	516.399	3.959	30	50	KHEA	investigational
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	100805507	NQSJAHMELFEAGQ-OWXSRONMSA-N	571.567	3.685	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccnc1	888089870	MCYWRGCWBOLTBI-CLEYPRHESA-N	501.919	3.834	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)=C(O)C1=O)c1coc2ccc(OC)cc2c1=O	217958012	UVCIPXJFZHKDFK-ROUUACIJSA-N	660.584	3.686	30	50	KHEA	biogenic
CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCN/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)C1=O	2905921	AOGWQERLAXTZQI-IKBKFCNISA-N	568.582	3.941	30	50	KHEA	
Cc1cc(C)cc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(c4ccc(Cl)cc4)CC3=O)CC2)c1	100667561	DDHTTWPXCFYWGI-UHFFFAOYSA-N	523.077	3.702	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)O)c1ccccc1	253504328	BLTRAGANRRZXTM-URNRWDJJSA-N	722.876	3.628	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257360776	GRBXJLPCVRSXPY-OQBXDYRSSA-N	585.694	3.788	30	50	KHEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)c1ccccc1	253503603	RYCRVRSGYQZCDH-GOEIOYNWSA-N	565.707	3.990	30	50	KHEA	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1	824661049	CKJGXKYEGFZTRQ-YXUSKKHYSA-N	579.993	3.600	30	50	KHEA	biogenic
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	6508289	WTTWWTLSPNIUJZ-BOPFTXTBSA-N	548.333	3.930	30	50	KHEA	
CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	71788079	TUXJIYSGLYYEHH-QFIPXVFZSA-N	522.554	3.623	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	100752373	VVEVLHHZTDALNO-QFVBLGFASA-N	532.599	3.838	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1	253470675	ZGOSDMNWYLPCEK-XMMPIXPASA-N	506.580	3.554	30	50	KHEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	6150604	GFPKGKRODFLBQO-VWLOTQADSA-N	535.622	3.899	30	50	KHEA	
C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1	217863994	KACQRQZFWHGNPN-JOCHJYFZSA-N	515.566	3.647	30	50	KHEA	biogenic
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2coc3ccccc3c2=O)=C(O)C1=O)c1coc2ccccc2c1=O	217949352	DRPHMXZLLGVTBW-QZTJIDSGSA-N	600.532	3.669	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253502035	YSERMVLNNCPEPQ-UMQFEBNWSA-N	732.891	3.781	30	50	KHEA	
CC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O[C@H]2CCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@H](C)C[C@@]2(CO2)C(=O)[C@@H]1C	257359223	ZBHWFYTYHOZURV-RUBMXNBISA-N	697.863	3.676	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492176	MAMQACNXCBNHTD-QHCGISNQSA-N	502.652	3.867	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1Cl	9260531	GCXWRNWASOJNHA-UHFFFAOYSA-N	501.996	3.796	30	50	KHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	16309941	JDKZIRKUEATIMZ-UHFFFAOYSA-N	523.611	3.762	30	50	KHEA	
COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1COc1ccccc1C(N)=O	32575548	MINHDEOXPXIOEV-ZRGSRPPYSA-N	508.383	3.992	30	50	KHEA	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OC	888089959	RHAYNJFIDCXSOM-CDITXRTESA-N	552.971	3.511	30	50	KHEA	
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	2218418	BEBXBOPSGPBCPH-UHFFFAOYSA-N	532.698	3.744	30	50	KHEA	
CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2843385	DFQKCYPHTUXYBR-UHFFFAOYSA-N	540.671	3.788	30	50	KHEA	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc1	12343898	IUDQYOFXXRGSLC-VHXPQNKSSA-N	510.550	3.987	30	50	KHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	21487004	YMGGHUFYRQNLNK-SANMLTNESA-N	507.631	3.760	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	252679415	MAMQACNXCBNHTD-AKFIHHOOSA-N	502.652	3.867	30	50	KHEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253502186	FUVDYCXBYAAAMB-REAAIKPMSA-N	569.743	3.950	30	50	KHEA	
COc1cc(C/N=C\[C@]23CC[C@@H](O)C[C@]2(O)CC[C@H]2[C@H]3CC[C@@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	253506806	XSVLJDXXHYPGBB-MLARRCFNSA-N	583.722	3.996	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NC[C@@H]3CCCN4CCCC[C@H]34)C(=O)C[C@H]1C)C2=O	1857526538	LCUCCDLGLMGNJE-PQMALJPOSA-N	531.049	3.977	30	50	KHEA	
N#Cc1c(CCCNC(=O)[C@@H](Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N	2325878665	XYXPEIVRULNZDN-GCJKJVERSA-N	588.503	3.570	30	50	KHEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	263584751	AEBKDQAETKEGRC-OLRBPVQESA-N	510.502	3.721	30	50	KHEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	1772492689	LIJRFLZASLDFJY-PSTQIAEVSA-N	543.705	3.869	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](CO)NC(=O)c1ccccc1Cl	59612655	AVGINIRZTMTNGV-OAQYLSRUSA-N	558.060	3.877	30	50	KHEA	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	253620338	LXXJBYQKJRJLNP-TYGKNGKHSA-N	514.615	3.858	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	1436675	GQFMSLFZGATROV-HXUWFJFHSA-N	560.470	3.687	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O	1772492231	BJRRFTKAVGEEBA-OTKQQDSESA-N	545.673	3.513	30	50	KHEA	
C#CCOc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	888089188	NVQPOLCDEBYJAD-ABQKDYACSA-N	648.068	3.859	30	50	KHEA	
Cc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4oc(-c5ccc(C)cc5)nc4C#N)CC3)o2)cc1	170623897	YZFNZERKINHUDV-UHFFFAOYSA-N	514.567	3.868	30	50	KHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	253470641	TWDSQDHJBXIFGS-HSZRJFAPSA-N	571.449	3.926	30	50	KHEA	
C=C(C)CNC(=O)[C@H](c1cc2ccccc2cc1OC)N(CCc1cnoc1)C(=O)CCCC(=O)NCC	2325823257	LMGJKNPRYDKCCA-NDEPHWFRSA-N	520.630	3.948	30	50	KHEA	
CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C#N)nc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O	952856656	FGQUALKGPCDBDO-KYJUHHDHSA-N	597.672	3.925	30	50	KHEA	
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	8836893	OGOXHJSHQGIUON-RUZDIDTESA-N	523.586	3.991	30	50	KHEA	
CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cc(C#N)c[nH]2)CCCNC(=O)c2csc1n2	1800430396	MMALKGNDSWRAGP-LVXARBLLSA-N	644.783	3.602	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3nc(-c4ccco4)no3)C(=O)C[C@H]1C)C2=O	1857526265	LYOQRQJRBZXGCF-UVAGBCDXSA-N	541.944	3.598	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	20190667	SNQPUVQCUCCBCB-UPNLOYSTSA-N	503.617	3.613	30	50	KHEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(Cl)cc2)cc1	33355369	OLIXGPGZYMFVRL-HSZRJFAPSA-N	532.062	3.655	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N@@+]5(C)[C@H]6C[C@H](OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@@H]65)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253502032	YSERMVLNNCPEPQ-KYQOXJNYSA-N	732.891	3.781	30	50	KHEA	
COc1ccc2cc([C@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)N=C4N=CNN43)c(O)nc2c1	824757908	VYVVYIYCLJAITG-TVFAVMQHSA-N	589.992	3.756	30	50	KHEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCC	1501016288	KNWHKVBHCLQVFX-OPEUGULISA-N	806.088	3.651	30	50	KHEA	
C=CCc1cc(C(=O)N2CCCC(=O)NC[C@@](CC3CC3)(C(=O)OCC)Cc3ccc(OC)c(c3)OCC(=O)NCC2)ccc1OC	1775983800	CEQYMEYAXOUBFL-BHVANESWSA-N	649.785	3.872	30	50	KHEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2)ccc1F	1875294475	SSJMYISSWQCTCO-CPJSRVTESA-N	543.661	3.639	30	50	KHEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	2863453	UILMOWIFFRTCFM-GKVSMKOHSA-N	503.521	3.939	30	50	KHEA	
COc1ccc(C(=O)O[C@@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@@H]3OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@@H]32)cc1OC	257530073	REYNGRMDLJMCID-UPXLIFQWSA-N	524.566	3.904	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cc3cccc4c3n(c1=O)CCC4)C2=O	824567101	KLWUVUNMQOOASK-PYAIWOCUSA-N	600.031	3.755	30	50	KHEA	biogenic
O=C(C[N+]1(C[C@@H](O)COc2ccc(Br)cc2Br)CCOCC1)Nc1ccc(F)cc1	1875390557	OIRKQLFLZUVOOM-GOSISDBHSA-O	547.239	3.576	30	50	KHEA	
CCOc1ccc(C[C@@H](NC(=O)Cn2cc(CN3CCN(c4ccccc4C#N)CC3)c3ccccc32)C(=O)NC)cc1	2325900376	VZEZCKFXCRDAIR-SSEXGKCCSA-N	578.717	3.707	30	50	KHEA	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC	1772492482	XSVLJDXXHYPGBB-CFMHPULLSA-N	583.722	3.996	30	50	KHEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)c2c1	254396177	IDYPHOUSCUFIAJ-HYXHVJIDSA-N	678.779	3.660	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccnc1	888089869	MCYWRGCWBOLTBI-CIRKLDFFSA-N	501.919	3.834	30	50	KHEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	16700068	JGELRZRQQKREBV-XOYGFPHKSA-N	510.637	3.822	30	50	KHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20102548	CHCKMEBYCIRHQT-SANMLTNESA-N	524.614	3.712	30	50	KHEA	
O=C(NCc1cc2c(cc1CNC(=O)C(F)(F)F)OCCOCCOc1cc(CNC(=O)C(F)(F)F)c(CNC(=O)C(F)(F)F)cc1OCCOCCO2)C(F)(F)F	150654541	NCZVCZSKAJHXCX-UHFFFAOYSA-N	860.602	3.663	30	50	KHEA	
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	253503190	JLJKKFQQVJVIEC-STLQZQLWSA-N	573.731	3.516	30	50	KHEA	
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@@H](C)C=C(C)[C@H]1OC(=N)O	1775953727	JKUNSLJZECWBAZ-DOODUNJPSA-N	514.619	3.878	30	50	KHEA	
C=CCCC(=O)N[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(CC=C)c3ccccc3Cl)c2)C[C@H]1F	1875294242	OSRUXAWODPRKKO-YADHBBJMSA-N	520.026	3.966	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4c(c3)nc3n4CCOC3)C(=O)[C@@]12C	828237965	IBLXDHUMBCFIQV-PPOGSYTESA-N	515.522	3.561	30	50	KHEA	biogenic
CC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1c(C)cccc1C	19863943	JNNIFAQVIXCGHP-WQQDDYOMSA-N	517.611	3.924	30	50	KHEA	
CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]5O[C@@H](CC(C)=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)O[C@H]5C	2332925119	IWFOIUWPNYEUAI-CFQYADDVSA-N	512.599	3.707	30	50	KHEA	
CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O	102178983	TWWQHCKLTXDWBD-YMAGJXEESA-N	550.652	3.704	30	50	KHEA	in-vitro
COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	2872335	KQXJPSAWNDHQAX-OAHLLOKOSA-N	524.672	3.786	30	50	KHEA	
COc1ccc(COC[C@]23C[C@H](C)[C@@H](C(=O)N4[C@@H]5C[C@H]6CC[C@@]5(CS4(=O)=O)C6(C)C)C[C@H]2O3)cc1	216542371	CZLKEQRDFYERTK-SIFDRRRFSA-N	503.661	3.762	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)C[C@H]1C)C2=O	888090028	WXPHCVGGJLMCEI-CKKWSTPESA-N	551.983	3.833	30	50	KHEA	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)c(OC)c1OC	253388489	QJCSHJSUFPZUDJ-GOIQHQRTSA-N	525.554	3.715	30	50	KHEA	biogenic
COC1=C[C@@H](c2ccccc2)C2(C(=O)C(OC)=C(OC)C2=O)C(OC)=C[C@@H](c2ccccc2)C12C(=O)C(OC)=C(OC)C2=O	142803199	OASRMBZSJNAYKB-VXKWHMMOSA-N	600.620	3.913	30	50	KHEA	biogenic
CCOc1cc(C#N)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1OCC	1440693	PGHGRJRFLRIDKV-UHFFFAOYSA-N	528.414	3.936	30	50	KHEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	253522716	NZHZHIOPSSXRFD-WOKVYOTPSA-N	771.972	3.532	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	256447459	NZHZHIOPSSXRFD-HBCWDMSTSA-N	771.972	3.532	30	50	KHEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCOc2cccc(c2)-c2nccn2CCNC(=O)[C@@H](CC(C)C)NC(=O)C1	2100533440	PIDJPKJJUMJMTA-GDLZYMKVSA-N	609.731	3.643	30	50	KHEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)c1ccccc1	253506837	YMUSWRDMHRSIMU-GOEIOYNWSA-N	563.691	3.766	30	50	KHEA	biogenic
C=CCOC[C@]1(C(=O)NC[C@H]2CCCN2C(=O)c2nn(-c3ccccc3)cc2OCC=C)CCN(C(=O)OC(C)(C)C)C1	1875294577	JTISDBUXODRUJH-GOXGLGGOSA-N	593.725	3.988	30	50	KHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O	252428386	BTVYFIMKUHNOBZ-OWCCZAQESA-N	695.762	3.630	30	50	KHEA	
COCc1nc([C@@H](N/C(C)=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccccc2)n[nH]1	1857526422	GCIQJVYXPAGHQY-VYMNNJIGSA-N	581.025	3.767	30	50	KHEA	
O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2F)N(CCN2CCc3ccccc3C2=O)C1=O)NCc1ccc(C(=O)O)cc1	2325878372	MYPOORJZGSJSSJ-GVDUGUFMSA-N	592.624	4.000	30	50	KHEA	
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)/N=C(\O)NC3CCCCC3)cc1)C(=O)C2(C)C	1482077	LLJFMFZYVVLQKT-UHFFFAOYSA-N	527.643	3.723	30	50	KHEA	biogenic,world
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	20190856	FALGEIBFCJKPKU-UQIDSAAFSA-N	503.617	3.613	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1F	100673163	JQGWQLNTFSCVAW-JOCHJYFZSA-N	533.394	3.897	30	50	KHEA	
COc1cccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC	253501726	CXVOPJQBVVUOTC-HJBOUVSWSA-N	553.696	3.988	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679737	QLRINTQOBWHXKO-MJVBRSNXSA-N	500.636	3.718	30	50	KHEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	22803615	CBXDFTKALPWZJA-MHZLTWQESA-N	513.594	3.971	30	50	KHEA	
CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)O	253502349	CKUPKSMEYGZKGK-JDARBRHKSA-N	559.700	3.757	30	50	KHEA	
COc1cc([C@H](CC(=O)NCCNc2ncccn2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595875	JEBFZOOYCAQXRD-NPFCAJLFSA-N	653.088	3.999	30	50	KHEA	biogenic
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4212873	CIWBQSYVNNPZIQ-PKWREOPISA-N	504.595	3.818	30	50	KHEA	biogenic,in-man
CC1=CC=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\C[C@H](O)c3ccccc3)N=C12	334158139	SWDRLFXZBZQJIN-HNLOOVJKSA-N	556.691	3.574	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	6079943	UDWFHMFUOLMPGY-RUZDIDTESA-N	536.606	3.954	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)=C(O)C1=O)c1cc2cccc3c2n(c1=O)CCC3	218073711	CWSWDPHCQDLNGK-DNQXCXABSA-N	678.694	3.978	30	50	KHEA	biogenic
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)CCC(=O)NCCc1ccc(F)cc1	254568706	DSGJHGLCXMRKCC-GYIBNSTHSA-N	583.697	3.611	30	50	KHEA	
COc1ccc(N2CCN(C(=O)ON3C(=O)[C@@H]4CN(Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1	601032721	JJXNIRULKJQOCI-NDEPHWFRSA-N	571.634	3.810	30	50	KHEA	in-vitro
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	95738315	KIHCHVIVBXSLBU-UHFFFAOYSA-N	756.827	3.915	30	50	KHEA	
COc1ccc2cc1OCCN(C(=O)c1ccc(C#N)nc1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2	1875239897	TXMKKPLSVOWXSK-UHFFFAOYSA-N	550.619	3.682	30	50	KHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	9994283	OJJNHZGUJGVGMZ-AREMUKBSSA-N	524.614	3.712	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3c(C)nc4ccccc43)C(=O)[C@@]12C	253398570	CEZSLKWAEOQDGI-BSKIJULFSA-N	501.539	3.517	30	50	KHEA	biogenic
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491969	QLRINTQOBWHXKO-ABIUATEHSA-N	500.636	3.718	30	50	KHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)c(OC)c1OC	253412007	PPPIHJFEDXTRBQ-QRAWFLTRSA-N	542.544	3.960	30	50	KHEA	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253503827	AGIOKVHYHRLAPU-MKLSGOOGSA-N	668.740	3.656	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	253506659	WRSJEUPOJZKNQH-BNFIAFSTSA-N	593.717	3.954	30	50	KHEA	
CCOC(=O)c1c(NC(=O)CSc2nc(O)c(C#N)c(-c3cccc(OC)c3)n2)sc2c1CCN(C)C2	59735660	XUKVZKRDCRKTOS-UHFFFAOYSA-N	539.639	3.686	30	50	KHEA	
Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)c2)cc1	1218546	TXJBEAFMZKLGJI-JOCHJYFZSA-N	505.530	3.777	30	50	KHEA	
COc1cc([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596470	VKHBNENNTADGEG-KESPOQEESA-N	762.212	3.904	30	50	KHEA	biogenic
COc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	888089575	OVWHASSEUIBLKN-AZYZDPEVSA-N	522.945	3.502	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492177	MAMQACNXCBNHTD-YTVSNKPSSA-N	502.652	3.867	30	50	KHEA	
C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1	8214396	CGSGRJNIABXQJQ-NSCQCFIPSA-N	648.749	3.704	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	824567561	YVUDOEGMGBDESB-XOQCWRCGSA-N	640.045	3.617	30	50	KHEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)N[C@H]3CCc4ccccc4NC3=O)C(=O)C[C@H]1C)C2=O	1857526469	IIXHATQLMCEMJM-FTKCDQGLSA-N	538.984	3.666	30	50	KHEA	
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1	3954680	QEFJYMFUMVHTBR-UHFFFAOYSA-O	555.654	3.746	30	50	KHEA	endogenous,in-man
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20264187	AZZPEIZAFDHYCE-RUZDIDTESA-N	512.578	3.924	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3nc4ccc(F)cc4[nH]3)C(=O)C[C@H]1C)C2=O	1857526462	IDACUOKMTSFYKV-DOGCKQIFSA-N	541.963	3.971	30	50	KHEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	261519786	KNWHKVBHCLQVFX-WDUMRWEUSA-N	806.088	3.651	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C(O)C1=O)c1cc(OC)c(OC)cc1OC	217986677	HVDKRQXKVIRKEH-QZTJIDSGSA-N	644.626	3.508	30	50	KHEA	biogenic
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	252346953	MAMQACNXCBNHTD-VZMUYKKASA-N	502.652	3.867	30	50	KHEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253503833	AGIOKVHYHRLAPU-REBUVXCZSA-N	668.740	3.656	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533324	HNVKQHIRCIHFPJ-UWSFGAACSA-N	514.663	3.806	30	50	KHEA	biogenic
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1OC	824603004	POWYNXOAFNSZFD-XCRXPNQSSA-N	610.019	3.608	30	50	KHEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@H](O)COC[C@@H](O)CO	215823222	SJLAFUFWXUJDDR-IEFGVIRQSA-N	504.705	3.675	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257361274	VTRDANCBYRZCRZ-LVSGXAGLSA-N	801.998	3.506	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492686	LIJRFLZASLDFJY-BTRRJVIISA-N	543.705	3.869	30	50	KHEA	
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)C(=NCCCOC(C)C)N=C12	2082927022	LJPVYQJIACSNID-MRXNPFEDSA-N	536.701	3.656	30	50	KHEA	
CN(C)c1ccc(C(=O)N2CCN3C(=O)N(OC(=O)N4CCC(CCc5ccc(Cl)cc5)CC4)C(=O)[C@H]3C2)cc1	205717412	RISSJZZMOJQTIN-RUZDIDTESA-N	568.074	3.891	30	50	KHEA	in-vitro
C#CCOc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	888089189	NVQPOLCDEBYJAD-GPUOSQHSSA-N	648.068	3.859	30	50	KHEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	9261929	OPPDMCMESVJGHT-UHFFFAOYSA-N	503.987	3.969	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100838284	PECUECGAANDKOR-VOSMRYOYSA-N	525.424	3.736	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=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	253533956	VLPVMWBPYOMWEP-LGHMYRQPSA-N	518.578	3.608	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442628	CJPPNMIORYQRGB-SUEDSNJQSA-N	741.150	3.942	30	50	KHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	6459121	USKPTAUGQAEVJB-IBGZPJMESA-N	537.506	3.700	30	50	KHEA	
CCSCCOC(=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	20190394	PVEXLLVMEXDXRJ-UPNLOYSTSA-N	533.643	3.622	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253504232	WCZQHCTZWXAWQV-UOWHTHIASA-N	747.886	3.547	30	50	KHEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	16699959	YUXJBSAJTOOZEN-QXHVWWCLSA-N	504.608	3.762	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(CCCC(=O)O)[nH]c4c3)C(=O)[C@@]12C	828512129	FGBHYSPWSBWXCP-IODSTIJBSA-N	545.548	3.964	30	50	KHEA	biogenic
CC(C)(C)OC(=O)[C@H](CCC(=O)ON1C(=O)CCC1=O)NC(=O)OCC1c2ccccc2-c2ccccc21	71788115	TWIOCLGOABQUJM-QFIPXVFZSA-N	522.554	3.623	30	50	KHEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4ncc5c(O)n[nH]c5c4c3)C(=O)C[C@H]1C)C2=O	824567371	QORCDPAKTRJWJF-YOUGPBIBSA-N	548.939	3.975	30	50	KHEA	biogenic
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	16700291	NGWYZKOLBFCFID-OWXSRONMSA-N	504.608	3.760	30	50	KHEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	16700070	JGELRZRQQKREBV-YJADQXIJSA-N	510.637	3.822	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253501832	KGVHXRBFRXAPHI-RRRSCMFOSA-N	555.716	3.560	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	100902159	ALDFRBRJKGRUHM-MHZLTWQESA-N	578.643	3.725	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC[C@@H](C)O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442556	ANBDNKVLJYZAPY-YWOFNNLDSA-N	634.078	3.789	30	50	KHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	217777075	AQYVJDQVIOGFAB-BPNSQTJDSA-N	501.491	3.625	30	50	KHEA	biogenic
CCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772491994	AOAPAYABMHKKSZ-BPCOPRIFSA-N	531.694	3.557	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)Nc3c(O)ccc4c(C)cc(=O)oc34)C(=O)[C@@]12C	828407458	SRSYQGWLHYNGKA-QECBTRFCSA-N	517.490	3.801	30	50	KHEA	biogenic
C=CCN(CCC(=O)N1CCC[C@@]2(NC(=O)c3ccccc3S(=O)(=O)N(C)CC=C)CCC[C@@H]12)C(=O)OC(C)(C)C	1875293763	BETSIYUVNUZUPL-RNAHPLFWSA-N	588.771	3.950	30	50	KHEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](OC(C)=O)C[C@@]21C	2081004935	LSAUHPWMVLZJFA-NOZOKNSHSA-N	565.457	3.788	30	50	KHEA	
C=CCOC[C@@]1(C(=O)NC[C@@H](NC(=O)C2(CC=C)CCOCC2)C(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	1875295213	UEXVSNXRWPLREE-KPURRNSFSA-N	535.726	3.836	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C[C@@H]4C5C3C3C5[C@H](C[C@H]32)[C@H]4OS(=O)(=O)c2ccc(C)cc2)cc1	104298983	XJKBUPBWTWTRNW-BXMXLNJGSA-N	500.638	3.929	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@H](Cc3ccccc3)c3nc[nH]n3)C[C@@H]1C)C2=O	888089831	KIUPUDIZMAXREF-WZXMGIQQSA-N	508.962	3.856	30	50	KHEA	
O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	100239559	YFQGJQWXLNZGIA-DEOSSOPVSA-N	502.523	3.710	30	50	KHEA	in-vitro
NC(=S)N/N=C/c1cc(I)cc(I)c1OCc1ccccc1	100498688	GWADKHKTAFTOKS-UFWORHAWSA-N	537.164	3.642	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@@H]2O	252680101	VYRFMNAIRGMYOQ-MLWFNECWSA-N	569.655	3.894	30	50	KHEA	biogenic
CC(=O)OCC(=O)[C@@]1(OC(C)=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	253533955	VLPVMWBPYOMWEP-GWKOFBLTSA-N	518.578	3.608	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	257361272	VPBDKCJWEFIYJT-QTTBBSPISA-N	587.758	3.906	30	50	KHEA	
CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H]3[C@H]([C@H](C(=O)OCC(C)(C)OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]2C1=O)C31OCC(C)(C)CO1	164569216	KBNVYPHWGIPFLA-CIKJXQCESA-N	676.672	3.618	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	15306453	UFXHSRDYGJWIQE-GMKZXUHWSA-N	509.562	3.829	30	50	KHEA	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	150509688	NZFDNINOZMCOCV-CCLVUABDSA-N	636.723	3.712	30	50	KHEA	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	225416645	AZHDMXSXLRQBQI-KJWPAHLWSA-N	546.620	3.776	30	50	KHEA	biogenic
COc1ccc2cc1OCCCN(C(=O)[C@H]1CCC(=O)N1)CCCCN(Cc1ccccc1C#N)CCn1ccnc1-2	2356135060	ODZVQRBAVWKWHR-HHHXNRCGSA-N	570.694	3.602	30	50	KHEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)COC[C@H](O)CO	100121166	JHSNLCCMZMGXLK-ZNZIZOMTSA-N	506.721	3.899	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)[C@@]12C	253411661	OXBRAWASSSSEBP-ZZKHBNGFSA-N	629.710	3.526	30	50	KHEA	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c(OC)c1	253471747	YWBKMAJAVYRXAE-DEOSSOPVSA-N	601.475	3.935	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533321	HNVKQHIRCIHFPJ-FCQGIAGDSA-N	514.663	3.806	30	50	KHEA	biogenic
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)CCC(=O)NCCc1c[nH]c2ccccc12	254878122	YFPKYHHHAXMGJY-XMPYWBNKSA-N	604.744	3.953	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	1772492189	QAIUZRCRFCOFHM-ZPEKLPMDSA-N	653.813	3.599	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	20190405	VNCYSQOIBUCSSL-RUGFAHKUSA-N	533.643	3.622	30	50	KHEA	
COc1cc(OC)cc([C@@H]2CCN(C(=NCCNc3nccc(C(F)(F)F)n3)NC[C@@H]3CCCO3)C2)c1	2325824628	JZRIUVQZNICJPC-MJGOQNOKSA-N	522.572	3.539	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1212489	QQIKVWAUTKAOIA-BIWBSIMWSA-N	543.645	3.956	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	35396060	OMFYJLGJUIYCMO-JEWAVWJGSA-N	501.601	3.521	30	50	KHEA	
CCOC(=O)c1cc(C#N)c(SCC(=O)O[C@@H](C(=O)Nc2cccc3ncccc23)C(C)C)nc1N	2325727202	QAKJEBKKUVGPOM-OAQYLSRUSA-N	507.572	3.559	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1C	9994029	RYEXWEGSYCDQQB-AREMUKBSSA-N	505.615	3.536	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(Cn5cncn5)n4)cc3)C[C@@H]1C)C2=O	888089244	QNFHPTQHXMPSHB-PGGUUEOZSA-N	561.986	3.701	30	50	KHEA	
COc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)c(OC)c1	100506408	HCOVXOCXBCJXIM-AFUMVMLFSA-N	528.411	3.986	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1	888088988	BALOCZADKVMOGB-UMTDCYFWSA-N	536.669	3.853	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc3c(c2c1=O)CCC3	632068	RCKDFDVWTCGNRS-UHFFFAOYSA-N	507.641	3.661	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	100837493	UWUMMSQABAMXJU-QTTRZTASSA-N	586.622	3.794	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)O)c1ccccc1	1857525765	BLTRAGANRRZXTM-KPTLYXFNSA-N	722.876	3.628	30	50	KHEA	
COc1ccc(C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)O)cc1	253505052	HVIBYUDKRWRRHK-VCUVQHKMSA-N	623.743	3.963	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O	253499859	PUKMCTZYHAKDEA-OKHBVBCCSA-N	517.619	3.645	30	50	KHEA	biogenic
COc1ccc(COC[C@]23C[C@H](C)[C@@H](C(=O)N4[C@H]5C[C@H]6CC[C@@]5(CS4(=O)=O)C6(C)C)C[C@H]2O3)cc1	216542418	CZLKEQRDFYERTK-AUKIBTPXSA-N	503.661	3.762	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cc3ccccc3nc1O)C2=O	824567107	LIEVNZIQLWPJKD-ZWODHQEZSA-N	559.966	3.747	30	50	KHEA	biogenic
C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O	605699126	KPVIXBKIJXZQJX-XHVWBUIQSA-N	507.737	3.867	30	50	KHEA	
CC(C)(C)OC(=O)N1C[C@H](NC(=O)C(=O)N=c2ccn(-c3ccc(C#N)cc3F)[nH]2)C[C@@H]1c1ccc(Br)cc1	1875350884	DMAOTKUDOTVPJA-DENIHFKCSA-N	597.445	3.873	30	50	KHEA	
Cc1ccc(Cn2c(N/N=C\C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5360195	GCTDVOASQOEEPN-YDZYREFVSA-N	507.392	3.624	30	50	KHEA	
CC(C)(CNC(=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@@H](O)C(=O)O	1772492395	DJELLPCXWOFHAT-IKPKZRDGSA-N	517.663	3.798	30	50	KHEA	
CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(NCc2ccccc2)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]	150445261	XOHMMKWALSOXKY-UHFFFAOYSA-N	704.734	3.795	30	50	KHEA	
C#CCOc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888090072	ZUGVVQVMRIZYMH-FKPDQHRWSA-N	618.042	3.851	30	50	KHEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1	5929080	NZDCTYHPNOXCPP-QFIPXVFZSA-N	556.438	3.873	30	50	KHEA	
COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c(OCC#N)c(OC)c1	16361933	JFQDAAZJNXJTGP-IBGZPJMESA-N	501.337	3.635	30	50	KHEA	
COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Br)cc3)cc2)nc(OC)n1	101468370	PNGAUCNFVLKEPX-QXMHVHEDSA-N	519.377	3.866	30	50	KHEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(C(=O)O)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254392583	RXODNEDNDFLDSP-UXQQPZIQSA-N	822.905	3.755	30	50	KHEA	biogenic
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)CCC(=O)NCC1CCCCC1	253501719	CNOMDEXAFZBSGL-BXZIXODDSA-N	557.728	3.809	30	50	KHEA	
COc1ccc(N2CCC[C@H](N3C(=O)[C@@H](CC(=O)Nc4cnccn4)S/C3=N\c3ccccc3OC)C2=O)cc1	1875350807	AURBYFIOLOEBAC-YWLGTFMJSA-N	560.636	3.650	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC)c(OC)c2OC)=C(O)C1=O)c1ccc(OC)c(OC)c1OC	218041187	CLSQQKOGAJOKEI-QZTJIDSGSA-N	644.626	3.508	30	50	KHEA	biogenic
Cn1c(=O)c(Cn2cc(CN3CCC[C@@H](NC(=O)c4cc(C#N)cc5ccccc45)C3)nn2)cc2ccccc21	2325852562	LEEVMLMEVNZPQT-RUZDIDTESA-N	531.620	3.598	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](CC(C)C)c3nnc4ccccn34)C(=O)[C@@]12C	263584880	BTRXLRUTJNDCCY-RNBWMDMQSA-N	530.581	3.988	30	50	KHEA	biogenic
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	2877851	MSEXAXPXJNZBRF-MHWRWJLKSA-N	503.374	3.862	30	50	KHEA	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	253501553	FIAPYSZTDXLPJR-GBMQKQNXSA-N	536.669	3.853	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O	253499860	PUKMCTZYHAKDEA-OPAMQPAHSA-N	517.619	3.645	30	50	KHEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)O3)C1=O	263585681	LHUILKPQEQUXIR-NVIPHDJISA-N	501.491	3.625	30	50	KHEA	biogenic
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	1813863	FCIMQWYFKKPVGS-MRCUWXFGSA-N	507.593	3.606	30	50	KHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	20057712	YIXFKINCODXFFH-RUZDIDTESA-N	523.586	3.991	30	50	KHEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254527805	JCBLMOFMLCIDKU-IBQIMUDQSA-N	737.799	3.850	30	50	KHEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97946370	UQAHTGWUMKWOJA-UYUFHXMSSA-N	609.660	3.903	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)=C(O)C1=O)c1cc(OC)c(OC)c(OC)c1	218113406	LSMRJZDKSFFUAB-ROUUACIJSA-N	644.626	3.508	30	50	KHEA	biogenic
O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc4c(c3)OCO4)C2=O)cc1	100564926	RETLVZRQVOTGJJ-QFIPXVFZSA-N	503.536	3.956	30	50	KHEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	150439352	NBZCWOOWJURDBG-PNZYDNNZSA-N	676.529	3.994	30	50	KHEA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	101135553	MPNMHFPNHIKNOA-QMOXTPSMSA-N	590.672	3.637	30	50	KHEA	
C=CCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)[C@@H](C)CC	252536356	IGHQVECGXCGRKN-WFMHVWNISA-N	537.657	3.992	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	100673116	GDNZFHRRQXJYDP-HHHXNRCGSA-N	536.625	3.878	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1C	9993609	RAPRXSIJJRCRTP-SANMLTNESA-N	507.631	3.760	30	50	KHEA	
CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1C#N	9234740	FQNGXGCAQZSJON-BQYQJAHWSA-N	513.304	3.754	30	50	KHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	217604795	JYEVLAIIFGOVMB-ITEAAPOESA-N	527.595	3.708	30	50	KHEA	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Cl)cc1	102308711	IVIZRGAYSIBPFY-PMPNHAFBSA-N	524.002	3.960	30	50	KHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	2084018479	HPDKBPXHXBGCAY-FMPCETQQSA-N	523.670	3.718	30	50	KHEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	100839314	KSJZKQLCHHOELC-OCEWKHMESA-N	534.634	3.769	30	50	KHEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	150439118	PKZLYIGHESPTFS-DKOMQPSQSA-N	660.486	3.705	30	50	KHEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@@H](O)CO	215823129	SJLAFUFWXUJDDR-SFYHQNNSSA-N	504.705	3.675	30	50	KHEA	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	8833944	DPKRJAUKVLEUPH-VWLOTQADSA-N	508.571	3.505	30	50	KHEA	
COc1ccc(C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)C(=O)O)cc1	253505050	HVIBYUDKRWRRHK-RNNAPRECSA-N	623.743	3.963	30	50	KHEA	biogenic
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC	10035009	NNVUSMNBJXSNKH-NHCUHLMSSA-N	522.652	3.770	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253502067	ZRFNLVFXMGHTOG-DZDAVQAASA-N	581.754	3.903	30	50	KHEA	biogenic
Cn1c(=O)c2c(nc(N/N=C/C(Br)=C/c3ccccc3)n2CCc2ccccc2)n(C)c1=O	25540256	PLFYHINALMPHER-UIKGHELNSA-N	507.392	3.510	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC2[C@H]3C[C@H]4C(OS(=O)(=O)c5ccc(C)cc5)[C@@H]5C[C@H]2[C@@H]2[C@H]3[C@@H]4[C@H]52)cc1	257358932	XJKBUPBWTWTRNW-QVUAXVRMSA-N	500.638	3.929	30	50	KHEA	
COC(=O)c1ccc(NC(=S)/N=C(/NCS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1	3892783	IEXFDZDJUGPATO-UHFFFAOYSA-N	511.625	3.955	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1F	100673159	JLDXZSMEHQELEM-JOCHJYFZSA-N	533.394	3.897	30	50	KHEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)=O	169692369	GETZHHMQCZEPCL-HRCLSFSHSA-N	545.654	3.920	30	50	KHEA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531196	VTRDANCBYRZCRZ-CTRQHMDXSA-N	801.998	3.506	30	50	KHEA	biogenic
Cn1c(O)nc(=O)c2c1nc(NN=C/C(Cl)=C\c1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	253532978	SXAWYGOUGRRKIR-HHUWDJMLSA-N	509.910	3.500	30	50	KHEA	
COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	19958243	CGVSRHFGKBDKAJ-FQEVSTJZSA-N	519.392	3.615	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5CCC[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253502068	ZRFNLVFXMGHTOG-WHNNLILSSA-N	581.754	3.903	30	50	KHEA	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1C	9994031	RYEXWEGSYCDQQB-SANMLTNESA-N	505.615	3.536	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OCC(=O)O)cc1	888089440	CWUGNMKPZQTENQ-SPJPXBDJSA-N	574.966	3.902	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O	250764853	YSIDUMNRQVCWGI-SAXBOGASSA-N	515.562	3.666	30	50	KHEA	
CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)O	253502999	AITKVSVHJLXLNM-XKXNBWCHSA-N	559.700	3.757	30	50	KHEA	
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)CCC(=O)NCC1CCCCC1	253501722	CNOMDEXAFZBSGL-IQDQWBDQSA-N	557.728	3.809	30	50	KHEA	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccc(S(N)(=O)=O)cc4)C3=O)n2)cc1	101483117	POUOTVGYTZCUJR-BYNJWEBRSA-N	577.604	3.593	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N@@+]5(C)[C@H]6C[C@H](OC(=O)[C@@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@@H]65)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2080777642	YSERMVLNNCPEPQ-CHNURYCOSA-N	732.891	3.781	30	50	KHEA	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O	101145668	LXYSVTVLQYLWKR-LKSXOGJWSA-N	518.691	3.622	30	50	KHEA	
CCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	245283961	PIEYYMFAQMSYFF-PUHDZGQXSA-N	515.644	3.580	30	50	KHEA	biogenic
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	49748514	IXFPJGBNCFXKPI-GFKMSORHSA-N	650.762	3.928	30	50	KHEA	biogenic,in-vitro
C=CCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)[C@H](C)CC	252536353	IGHQVECGXCGRKN-LGKCOBPISA-N	537.657	3.992	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118931631	HPDKBPXHXBGCAY-WNCIJISISA-N	523.670	3.718	30	50	KHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	1110010	XWQCNVYKBPSWEA-QHCPKHFHSA-N	547.633	3.816	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3c[nH]c4ccc(O)cc34)C(=O)[C@@]12C	253411870	PFFZWFDCBQKQPB-PPOGSYTESA-N	502.523	3.588	30	50	KHEA	biogenic
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](OC(C)=O)C[C@@]3(C)[C@]2(C(=O)COC(C)=O)O1	253501754	LXXJBYQKJRJLNP-CSVYUXGWSA-N	514.615	3.858	30	50	KHEA	
Cc1ccc(-n2nc(Br)cc2C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1	2325898942	FXQDIWFEHGKWPA-VWLOTQADSA-N	614.500	3.608	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	59758362	UHYUFZOLZATWAD-UHFFFAOYSA-N	552.682	3.954	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC)c(OC)c2OC)=C(O)C1=O)c1ccc(OC)c(OC)c1OC	218041116	CLSQQKOGAJOKEI-HDICACEKSA-N	644.626	3.508	30	50	KHEA	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2080877584	AGIOKVHYHRLAPU-QXRBAVNUSA-N	668.740	3.656	30	50	KHEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5ccc(Cl)c(S(=O)(=O)N6CCN(c7ccc(F)cc7)CC6)c5)CC4)cccc3C2=O)C(=O)N1	2325899078	MNZBOOAYNGDMQS-JGCGQSQUSA-N	732.234	3.655	30	50	KHEA	
C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1OC(C)=O	1772820113	GLYDSECXZWCLMS-VSBJEYCISA-N	779.836	3.850	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@H]3c1ccc(O)cc1)C2=O	824567497	VPTNTUABLSZPCA-KLPBISISSA-N	551.939	3.699	30	50	KHEA	biogenic
COc1cc(OC)cc([C@H]2CCN(C(=NCCNc3nccc(C(F)(F)F)n3)NC[C@@H]3CCCO3)C2)c1	2325824626	JZRIUVQZNICJPC-HKUYNNGSSA-N	522.572	3.539	30	50	KHEA	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	253620337	LXXJBYQKJRJLNP-DBVSXRCSSA-N	514.615	3.858	30	50	KHEA	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	101135556	MPNMHFPNHIKNOA-JHTDHPSSSA-N	590.672	3.637	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253499573	KADKQPNGPQFIBZ-XXMNIXKXSA-N	500.636	3.573	30	50	KHEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97957633	CEKVPKDFJNHKCJ-PIJNJCDPSA-N	595.633	3.513	30	50	KHEA	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)O)c1ccccc1	253504336	BLTRAGANRRZXTM-UUMMLDPUSA-N	722.876	3.628	30	50	KHEA	
COC(=O)CCC[C@@H]1[C@H]2SC[C@@](NC(=O)c3ccccc3)(/C2=N/O)[C@@H]2[C@H](NC(=O)c3ccccc3)CS[C@@H]12	252320710	ORXPMDOIZUWPGF-QURNSIPRSA-N	553.706	3.604	30	50	KHEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C	253506018	PSXPTXQXVDVMMZ-BCONWLHKSA-N	660.764	3.703	30	50	KHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	5927790	ZQNUUDBZBKFBLG-SANMLTNESA-N	506.599	3.869	30	50	KHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](CSCc3ccccc3)C(=O)OC)nc21	12417364	UBAZGQVDWHZDQN-IBGZPJMESA-N	507.641	3.849	30	50	KHEA	
COCCN1CC(=O)N[C@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O	952863516	WTPULXXYELVIOK-NYDCQLBNSA-N	598.700	3.666	30	50	KHEA	
Cn1c(=O)nc(O)c2c1nc(NN=CC(Cl)=Cc1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	2049286249	SXAWYGOUGRRKIR-UHFFFAOYSA-N	509.910	3.500	30	50	KHEA	
C=C(Cl)COc1cc(CN(C(=O)c2cc3nc(C)cc(C)n3n2)[C@H]2CCCCNC2=O)ccc1OC	14886365	DBQXYJLELRPXSJ-NRFANRHFSA-N	512.010	3.797	30	50	KHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O	252428388	BTVYFIMKUHNOBZ-RVIVEYSYSA-N	695.762	3.630	30	50	KHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	252428387	BTVYFIMKUHNOBZ-PSLVLWFBSA-N	695.762	3.630	30	50	KHEA	
COCc1nc(-c2cccc(N/C=C3/C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c2)n[nH]1	824485501	YRSLEYNPTJMCIF-RIOGZGIMSA-N	552.971	3.777	30	50	KHEA	biogenic
CC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O[C@H]2CCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@@H]1C	257359222	ZBHWFYTYHOZURV-KGMSEASYSA-N	697.863	3.676	30	50	KHEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@H](OC(C)=O)C[C@]21C	253501855	LSAUHPWMVLZJFA-VGDGMJTCSA-N	565.457	3.788	30	50	KHEA	
O=C1C(O)=C(/C=C2/Sc3ccccc3N2CCCS(=O)(=O)O)C(=O)/C1=C/c1sc2ccccc2[n+]1CCCS(=O)(=O)O	685944792	YIFSLYKZGGAGKG-UHFFFAOYSA-O	649.770	3.546	30	50	KHEA	
COc1ccc(C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)O)cc1	253505049	HVIBYUDKRWRRHK-IPEVRIKKSA-N	623.743	3.963	30	50	KHEA	biogenic
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	169952278	HZCSTPSWJFWZHP-GQABWHEGSA-N	518.467	3.616	30	50	KHEA	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	888089577	OVWHASSEUIBLKN-YVNOGFGKSA-N	522.945	3.502	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	2665656	BDYNJWDPLZPUHP-PGFYKJRFSA-N	577.662	3.890	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC=C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	33633147	MOMPRYTYPDCYRK-LBKCIFGTSA-N	502.592	3.538	30	50	KHEA	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@]5(C)[C@H](C(C)=O)CC[C@@]56O[C@@]46CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	1857787707	DAXMBTMYJCYTRG-GTCJFPKRSA-N	780.949	3.631	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2997254	AOJNFZVMYPROCE-GTWFGUSFSA-N	513.619	3.948	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	1436676	GQFMSLFZGATROV-FQEVSTJZSA-N	560.470	3.687	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@H]12	253502429	FDZGGUZEWBKPAY-BTCQPSBKSA-N	574.711	3.578	30	50	KHEA	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	257493004	NISPVUDLMHQFRQ-LIZWAYAFSA-N	514.659	3.619	30	50	KHEA	biogenic
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc1O	824567347	QKDCRVNUQJMNGW-GAQROLNNSA-N	581.965	3.707	30	50	KHEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253499008	BNCPOOPUSRHSRB-HBJMKZMCSA-N	578.706	3.998	30	50	KHEA	biogenic
CC1=CN2C(=O)C(=Cc3sc(=S)n([C@H]4CCS(=O)(=O)C4)c3O)C(=NCCCOC(C)C)N=C2C=C1	2082943352	PSWBYQAHMVPKKT-INIZCTEOSA-N	536.701	3.656	30	50	KHEA	
O=S(=O)(OCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1)c1ccccc1	150341771	USQQFBRJEIDVBV-UHFFFAOYSA-N	696.799	3.595	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253505361	JSQRMXTWGNYVKY-MYKRPPECSA-N	689.806	3.552	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=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	253533959	VLPVMWBPYOMWEP-ZYVMAIECSA-N	518.578	3.608	30	50	KHEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](CO)NC(=O)c1ccccc1	1063542	KRMCBDFIGJZIQL-GOSISDBHSA-N	501.406	3.665	30	50	KHEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@@H](OC(C)=O)C[C@]21C	253501852	LSAUHPWMVLZJFA-OLROAREZSA-N	565.457	3.788	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1cc3cccc4c3n(c1=O)CCC4)C2=O	824567100	KLWUVUNMQOOASK-CVUVRBHOSA-N	600.031	3.755	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089097	HPDKBPXHXBGCAY-XYHRHQIHSA-N	523.670	3.718	30	50	KHEA	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC	118920383	XSVLJDXXHYPGBB-LCVFWYCSSA-N	583.722	3.996	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc2c(c1)n(C)c(=O)n2C	888089134	KHIGRQHXEXPAFZ-QJBKHBHLSA-N	585.009	3.629	30	50	KHEA	
COc1ccc(C(=O)NCCN(C(=O)CSc2ccccc2)[C@H](C(=O)NC2CCC2)c2ccc(C#N)o2)cc1	2325823391	QSJXABRTIVIXBF-MHZLTWQESA-N	546.649	3.921	30	50	KHEA	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)ccc1OCc1nccn1C	824614057	KOOKAMLEFKNUJK-BFXIMOBTSA-N	633.061	3.815	30	50	KHEA	biogenic
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@H](OC(C)=O)C[C@@]21C	1772491940	LSAUHPWMVLZJFA-KWLRHZRUSA-N	565.457	3.788	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](CC(C)C)c3nnc4ccccn34)C(=O)[C@@]12C	263584879	BTRXLRUTJNDCCY-PRLPJWHSSA-N	530.581	3.988	30	50	KHEA	biogenic
C=CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)Nc1cccc(SC)c1	12282901	XJPNFYVJBPBFEV-REWPJTCUSA-N	507.616	3.806	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533619	OHPFWUCPFOYCAG-OCCYFIKYSA-N	601.810	3.716	30	50	KHEA	biogenic
Cn1c(=O)c2c(nc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2CCc2ccccc2)n(C)c1=O	25540168	IMHOXXLACAIYCI-NDZAJKAJSA-N	508.582	3.701	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O	252678004	CHCPHKIHFYDASB-MLWFNECWSA-N	524.658	3.986	30	50	KHEA	biogenic
COc1cc([C@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595811	BQJHBNVWIOTALY-GBOCCGTGSA-N	708.120	3.834	30	50	KHEA	biogenic
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1789367	QCCJLLYKFVYIJS-PIJNJCDPSA-N	595.633	3.513	30	50	KHEA	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)C(=O)C1	100651517	VGZALESQBPAIGI-UHFFFAOYSA-N	551.087	3.559	30	50	KHEA	
Cc1ccc(-n2nc(Br)cc2C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1	2325898941	FXQDIWFEHGKWPA-RUZDIDTESA-N	614.500	3.608	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H]1O	257361276	VTRDANCBYRZCRZ-SQPADOARSA-N	801.998	3.506	30	50	KHEA	
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1[C@@H]1O[C@@H]1[C@@H](O)COc1cccc(C(F)(F)F)c1	64857902	BGPCWSPTSAFVAF-OYHLVKFCSA-N	516.553	3.639	30	50	KHEA	in-vitro
C=CCc1cc(C(=O)N2CCCC(=O)NC[C@](CC3CC3)(C(=O)OCC)Cc3ccc(OC)c(c3)OCC(=O)NCC2)ccc1OC	1775983808	CEQYMEYAXOUBFL-PSXMRANNSA-N	649.785	3.872	30	50	KHEA	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2Cc1ccccc1	5221659	LNQWAXJBHVDCHB-WKULSOCRSA-N	559.424	3.907	30	50	KHEA	biogenic
CCCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20406941	PGSRPWKVXUOSDC-PMERELPUSA-N	529.593	3.644	30	50	KHEA	
Cn1c(=O)c2c(nc(N/N=C\C(Br)=C/c3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O	100267698	FTRBXVJQSLIVGG-BZKHCIHKSA-N	527.810	3.969	30	50	KHEA	
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)[C@]1(OC2=O)c2ccc(N=[N+]=[N-])cc2O[C@@H]2C=C(N=[N+]=[N-])C=C[C@H]21	257355063	KVUJKFQKNGAJST-XAPASHSMSA-N	687.578	3.753	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(-c4nnn(C(C)C)n4)ccc3O)C(=O)[C@@]12C	822288999	JDDMLDADIRUZLQ-JVELKTRGSA-N	545.552	3.621	30	50	KHEA	biogenic
Cc1cc([C@@H](C(=O)NCC2CC2)N(Cc2ccc(C#N)cc2F)C(=O)C[C@@H](N2CCOCC2)C(F)(F)F)cnc1C	2325839127	JUJOJUVUNDVLQW-VPUSJEBWSA-N	575.607	3.959	30	50	KHEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20264184	AZZPEIZAFDHYCE-VWLOTQADSA-N	512.578	3.924	30	50	KHEA	
CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1	3619664	CIKRGOROFDLZGK-IBGZPJMESA-N	552.472	3.502	30	50	KHEA	
CCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20406940	PGSRPWKVXUOSDC-SSEXGKCCSA-N	529.593	3.644	30	50	KHEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1	253503617	RYCRVRSGYQZCDH-MOVXBXRDSA-N	565.707	3.990	30	50	KHEA	
CC(C)(CNC(=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@H](O)C(=O)O	1772492396	DJELLPCXWOFHAT-YYFMSQQUSA-N	517.663	3.798	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)NC[C@H](CC(=O)O)c1ccccc1	1857525766	BLTRAGANRRZXTM-PZHPAIPJSA-N	722.876	3.628	30	50	KHEA	
CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]5O[C@@H](CC(C)=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)O[C@H]5C	2332925120	IWFOIUWPNYEUAI-NOXFDLKYSA-N	512.599	3.707	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253522754	PUFHOZFBIZFLDO-ULENBDIGSA-N	599.721	3.877	30	50	KHEA	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	306147341	XRWSZZJLZRKHHD-QGQNBIQGSA-N	748.299	3.854	30	50	KHEA	in-vitro
CCCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772492099	UHPBLLBHBKEUSD-FXRCFNSKSA-N	545.721	3.947	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	9994043	PGSQZULRENZHBF-SANMLTNESA-N	506.599	3.869	30	50	KHEA	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12	95551460	MIUJOEGCYRFQIS-NBQHYCHDSA-N	767.825	3.924	30	50	KHEA	
COc1ccc2cc1OCCN(S(=O)(=O)c1cccc(C#N)c1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2	1857726437	QVRJKOJLYNMERK-UHFFFAOYSA-N	585.686	3.835	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2120194	TXOWNJLWVBTDPC-GTWFGUSFSA-N	513.619	3.948	30	50	KHEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	253506747	XBTXBBSBVZSQOF-NQMCMJHMSA-N	603.716	3.656	30	50	KHEA	
CCC[C@@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533392	JLJKKFQQVJVIEC-IAKYHQSLSA-N	573.731	3.516	30	50	KHEA	biogenic
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1OC	824603005	POWYNXOAFNSZFD-ZXSLXWSKSA-N	610.019	3.608	30	50	KHEA	biogenic
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	101129890	XKRUTFIMRCEHBJ-HAVVHWLPSA-N	552.703	3.947	30	50	KHEA	
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O	1857787727	OHDJGUWKOIBIKY-YOMCQULASA-N	792.960	3.941	30	50	KHEA	
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1[C@H]1O[C@H]1[C@@H](O)COc1cccc(C(F)(F)F)c1	64857896	BGPCWSPTSAFVAF-FSLVRUQHSA-N	516.553	3.639	30	50	KHEA	in-vitro
C=CCN(CCC(=O)N1CCC[C@]2(NC(=O)c3ccccc3S(=O)(=O)N(C)CC=C)CCC[C@H]12)C(=O)OC(C)(C)C	1875293764	BETSIYUVNUZUPL-SETSBSEESA-N	588.771	3.950	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1F	100673160	JLDXZSMEHQELEM-QFIPXVFZSA-N	533.394	3.897	30	50	KHEA	
Clc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(Cl)c1	9296513	QBBYLEJZHDSBBI-AFUMVMLFSA-N	504.378	3.558	30	50	KHEA	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12	95551461	MIUJOEGCYRFQIS-ZXWCFEQDSA-N	767.825	3.924	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	253501555	FIAPYSZTDXLPJR-ZMHFUOAPSA-N	536.669	3.853	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533988	VYRFMNAIRGMYOQ-VNDKPJEPSA-N	569.655	3.894	30	50	KHEA	biogenic
CCn1c(COC(=O)c2cccc(COc3ccc(C#N)cc3)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	1875353397	RKEKFGDINCIVBJ-UHFFFAOYSA-N	560.632	3.885	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	9262554	COEPRZZDENUBSK-QGZVFWFLSA-N	523.615	3.871	30	50	KHEA	
CCSCCOC(=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	33834433	PVEXLLVMEXDXRJ-ZFGLAFRWSA-N	533.643	3.622	30	50	KHEA	
CC(C)(CNC(=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@H](O)C(=O)O	1772492394	DJELLPCXWOFHAT-IHYUDWLISA-N	517.663	3.798	30	50	KHEA	
CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2I)c2ccccc2S1(=O)=O	986220	SQGRVHVJBCGZCG-UHFFFAOYSA-N	544.370	3.907	30	50	KHEA	
CCOC(=O)c1sc(N2CCC(N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)CC2)nc1C	263586722	XEDNRCUOEWKGIF-UBYRCBJFSA-N	595.674	3.769	30	50	KHEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](O)COC[C@H](O)CO	100121150	JHSNLCCMZMGXLK-TWJOJJKGSA-N	506.721	3.899	30	50	KHEA	in-vitro
COC(=O)CCC[C@@H]1[C@H]2SC[C@@](NC(=O)c3ccccc3)(/C2=N/O)[C@@H]2[C@@H](NC(=O)c3ccccc3)CS[C@@H]12	252320711	ORXPMDOIZUWPGF-YIVAEPQFSA-N	553.706	3.604	30	50	KHEA	
C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1OC(C)=O	1772820104	AHHKCKIAGSAXCR-LZECDZRHSA-N	758.814	3.732	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O	253503490	QAIUZRCRFCOFHM-BVBHPWIFSA-N	653.813	3.599	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	2080796769	VTRDANCBYRZCRZ-TTXUQKPXSA-N	801.998	3.506	30	50	KHEA	
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)[C@]1(OC2=O)c2ccc(N=[N+]=[N-])cc2O[C@H]2C=C(N=[N+]=[N-])C=C[C@H]21	257355062	KVUJKFQKNGAJST-UFXKUQOESA-N	687.578	3.753	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	1772492337	FIAPYSZTDXLPJR-LBHPNHFGSA-N	536.669	3.853	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	1423607	PBJHFGIUVIGZED-YFNKSVMNSA-N	527.552	3.968	30	50	KHEA	
CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)O	253502998	AITKVSVHJLXLNM-MFNQBLLYSA-N	559.700	3.757	30	50	KHEA	
CC[C@]1(C)O[C@@H]2C[C@H](O[C@@H]3CC[C@]4(C=O)[C@@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H](C)[C@H]2O1	253504100	AREVVFYJJNACSQ-IOICTOOGSA-N	588.738	3.968	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)C(=O)[C@@]12C	263586195	RDAGNLMUBWOSNR-ORBQANHUSA-N	548.567	3.602	30	50	KHEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	20190602	OMFYJLGJUIYCMO-OTPBECDQSA-N	501.601	3.521	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@H]2O	253501694	VYRFMNAIRGMYOQ-SEZPZCTRSA-N	569.655	3.894	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	16699957	YUXJBSAJTOOZEN-LBKCIFGTSA-N	504.608	3.762	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O	2080934478	SQFPENBTEPXXCZ-VCSRBRQHSA-N	637.814	3.894	30	50	KHEA	
CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCC/C(O)=N/C/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O)C(C)(C)C[C@H]3C	328579118	SCKQNKRILFCMDK-AEMFJJROSA-N	906.665	3.766	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(C(C)(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	1813848	VPGWSSOHFCNRFU-QQYUXEJHSA-N	527.646	3.609	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253487210	GRBXJLPCVRSXPY-CTTANDRBSA-N	585.694	3.788	30	50	KHEA	
COc1ccc2cc([C@@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)N=C4N=CNN43)c(O)nc2c1	824757907	VYVVYIYCLJAITG-FBKKUHKZSA-N	589.992	3.756	30	50	KHEA	biogenic
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1OC	1776003953	DVSJZKQANYFMMN-LOSJGSFVSA-N	600.738	3.558	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2997252	AOJNFZVMYPROCE-SJJVXOANSA-N	513.619	3.948	30	50	KHEA	
COc1ccc(N2CCC[C@@H](N3C(=O)[C@H](CC(=O)Nc4cnccn4)S/C3=N\c3ccccc3OC)C2=O)cc1	1875350804	AURBYFIOLOEBAC-FCRRWRGLSA-N	560.636	3.650	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253506903	YYLYQOFMNOOCCN-GYQBSOBMSA-N	587.710	3.938	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCCN(C)C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595870	IHDYNKYYPRAINM-UUJYQVMHSA-N	603.068	3.658	30	50	KHEA	biogenic
CCCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772492100	UHPBLLBHBKEUSD-WZAWSNDHSA-N	545.721	3.947	30	50	KHEA	
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	39286376	CIWBQSYVNNPZIQ-SYVNMNFWSA-N	504.595	3.818	30	50	KHEA	biogenic,in-vitro
CC(=O)OCC(=O)[C@@]1(OC(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](OC(C)=O)C[C@@]21C	253533900	STOWYJGBGWNMTK-KXYNDBSLSA-N	500.588	3.516	30	50	KHEA	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CCC(=O)O)[C@@]2(C)COC(=O)CCC(=O)O)[C@H]1/C=C/C1=CCOC1=O	12867941	YTHKMAIVPFVDNU-QOIMFOTNSA-N	532.586	3.599	30	50	KHEA	biogenic
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253504481	CVXPWHDYRLDSKV-TXMGSHEJSA-N	646.737	3.614	30	50	KHEA	
C=CCOC[C@@]1(C(=O)NC[C@H]2CCCN2C(=O)c2nn(-c3ccccc3)cc2OCC=C)CCN(C(=O)OC(C)(C)C)C1	1875294578	JTISDBUXODRUJH-NLGDKJDOSA-N	593.725	3.988	30	50	KHEA	
C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12	1772820271	QSCIDKJZGZYKSP-PJOXQVQLSA-N	816.853	3.887	30	50	KHEA	
C=CCOC[C@]1(C(=O)N(CC)CCNC(=O)C2(CC=C)CCCCC2)CN(C(=O)OC(C)(C)C)CCO1	1875295094	QNYPGLDRKLXZFE-NDEPHWFRSA-N	521.699	3.686	30	50	KHEA	
NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1	253470555	GGZURXUWRZBSQR-QFIPXVFZSA-N	541.423	3.918	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2cc(Br)ccc21	150398339	BMPZVQLWBRRNRX-UYUFHXMSSA-N	704.555	3.902	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC	20190418	XQSQEUYGDKJYJS-OTPBECDQSA-N	503.617	3.613	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	253502188	IEGANGRNVGDASB-FLCAQCBQSA-N	555.693	3.699	30	50	KHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1144845	ILJHYKOZGPLNRN-NRFANRHFSA-N	530.375	3.658	30	50	KHEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@H](OC(C)=O)C[C@@]21C	253501857	LSAUHPWMVLZJFA-VHHZXKFFSA-N	565.457	3.788	30	50	KHEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	16425243	AISSECBUZGDPTB-UHFFFAOYSA-N	509.584	3.697	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(CO)c1	888089553	MXNYFTHSTXEDEE-MKZCTLKTSA-N	560.983	3.940	30	50	KHEA	
C=Cc1c2[nH]c(c1C)C=C1N=C(C3=C4N[C@@H](C=c5[nH]c(c(C)c5CC)=C2)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C	1772715849	VMDQYAQXFRPDCQ-YZYPGIOASA-N	594.712	3.615	30	50	KHEA	
N#Cc1c(CCCNC(=O)[C@@H](Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N	2325878664	XYXPEIVRULNZDN-AVRDEDQJSA-N	588.503	3.570	30	50	KHEA	
CCSCCOC(=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	33834432	PVEXLLVMEXDXRJ-JEWAVWJGSA-N	533.643	3.622	30	50	KHEA	
C#CCOc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888090075	ZUGVVQVMRIZYMH-QUOLKZGZSA-N	618.042	3.851	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccco1	2192129	GQFALDNVBJVGHC-UHFFFAOYSA-N	502.603	3.712	30	50	KHEA	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	22135469	PFKYFDVHFMXWGC-YBEGLDIGSA-N	518.307	3.839	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(CO)c1	888089552	MXNYFTHSTXEDEE-JAMXKSRMSA-N	560.983	3.940	30	50	KHEA	
CC(C)(CNC(=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@@H](O)C(=O)O	252677863	AFJXYTWZLFQIML-YBUDAQCYSA-N	504.668	3.661	30	50	KHEA	biogenic
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@]12C	252441119	GXNNYSDWRVKVJY-NFXMGCCVSA-N	520.707	3.652	30	50	KHEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OCC)cc21	245255708	LBCRDIKURWARII-IEXUNWISSA-N	583.732	3.797	30	50	KHEA	
CC1(C)C[C@@H](/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	252679525	NRDPILNQZQLTHU-YECGEHMWSA-N	515.691	3.728	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@H]2O	252680100	VYRFMNAIRGMYOQ-HPZSCNJASA-N	569.655	3.894	30	50	KHEA	biogenic
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	1127828	NJLMUBFQHFSUDB-NRFANRHFSA-N	519.436	3.929	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253504226	WCZQHCTZWXAWQV-OOACXTOCSA-N	747.886	3.547	30	50	KHEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NC[C@@H](c3ccco3)N3CCCC3)C(=O)C[C@H]1C)C2=O	824567112	LVKKGMAEFYZEQE-NLWCQMDOSA-N	528.989	3.753	30	50	KHEA	biogenic
C=CCOC[C@@]1(C(=O)NC[C@@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2F)CN(C(=O)OC(C)(C)C)CCO1	1776004475	KWZPPGUYFPOIMF-OOWIMERYSA-N	589.705	3.681	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442629	CJPPNMIORYQRGB-SYDINUCKSA-N	741.150	3.942	30	50	KHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20131407	JTJOENLNTQHRKC-AREMUKBSSA-N	524.614	3.712	30	50	KHEA	
COc1cc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	1108603	OXDLHELFSXISDD-AREMUKBSSA-N	534.613	3.737	30	50	KHEA	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1OC	225417972	LDRSVNSRTYDXFS-SFLYRZDNSA-N	576.646	3.785	30	50	KHEA	biogenic
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	1813850	VPGWSSOHFCNRFU-MYXKAAJQSA-N	527.646	3.609	30	50	KHEA	
N#CC1(C#N)[C@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]2C1(C#N)C#N	257357478	OGEDZDLIGHRHTM-RWDPBGPRSA-N	566.664	3.581	30	50	KHEA	
O=[N+]([O-])C1=CC(=[N+]([O-])O)C=C2C(/C=C/C=C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])=c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3=C21	685944738	UGUXTIXTLKNETM-OWOJBTEDSA-N	728.455	3.560	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)N[C@@H]3CCc4ccccc4NC3=O)C(=O)C[C@H]1C)C2=O	1857526470	IIXHATQLMCEMJM-FVPZHFKFSA-N	538.984	3.666	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Br)c1	59627264	AIYNNDHZDDELPZ-UHFFFAOYSA-N	546.447	3.905	30	50	KHEA	
COc1cc(C/N=C\[C@]23CC[C@H](O)C[C@]2(O)CC[C@H]2[C@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	253506811	XSVLJDXXHYPGBB-PXHLRQEHSA-N	583.722	3.996	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CCCOC(C)C)N=C12	334158050	LJPVYQJIACSNID-FKUQNVNFSA-N	536.701	3.656	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	2080796768	VTRDANCBYRZCRZ-MHWFCDRHSA-N	801.998	3.506	30	50	KHEA	
O=C(C[N+]12CC[N+](CC(=O)Nc3cccc(C(F)(F)F)c3)(CC1)CC2)Nc1cccc(C(F)(F)F)c1	1825437	FQHVFBZZPAHKPQ-UHFFFAOYSA-P	516.486	3.962	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253506899	YYLYQOFMNOOCCN-BACPTDNPSA-N	587.710	3.938	30	50	KHEA	
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@H](C)C=C(C)[C@@H]1OC(=N)O	1775953729	JKUNSLJZECWBAZ-LWSPGQODSA-N	514.619	3.878	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)=C(O)C1=O)c1coc2ccc(OC)cc2c1=O	217957849	UVCIPXJFZHKDFK-HDICACEKSA-N	660.584	3.686	30	50	KHEA	biogenic
COc1ccccc1N1CCN(/N=C/c2cc(I)cc(I)c2O)CC1	100290219	UUHLNZNUSPICLO-CIAFOILYSA-N	563.177	3.766	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1	888088987	BALOCZADKVMOGB-SNYCKUCKSA-N	536.669	3.853	30	50	KHEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1OC	2585039	IPRRLBPBLQUKML-ZVHZXABRSA-N	519.373	3.998	30	50	KHEA	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253503129	GHZYCHXISZLQFT-VORWNLDHSA-N	584.750	3.719	30	50	KHEA	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253503132	GHZYCHXISZLQFT-YJWVQZAKSA-N	584.750	3.719	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	253504210	AQVJGPWPTUOMQP-QYBUKCOVSA-N	581.706	3.912	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O	2080944089	QAIUZRCRFCOFHM-PKKLJQHBSA-N	653.813	3.599	30	50	KHEA	
Clc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1Cl	9296500	OLZHLCRPFPRWMH-AFUMVMLFSA-N	504.378	3.558	30	50	KHEA	
C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@]13[C@H]2CC1=C2[C@@H]3/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]2(C)[C@@H]2C[C@H]12	255213529	GQSUZVYXPAKHQW-SFVFYCNCSA-N	502.607	3.852	30	50	KHEA	biogenic
CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O	100031259	TWWQHCKLTXDWBD-MVTGTTCWSA-N	550.652	3.704	30	50	KHEA	biogenic,in-vivo
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(CNC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)CCN(Cc2ccccc2)CC1	1875295468	ZBDHLGGAJHLTKM-LJAQVGFWSA-N	653.846	3.843	30	50	KHEA	
COc1ccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc1OC	253502795	XSSDYVBLIAUMQJ-INTXJLDHSA-N	553.696	3.988	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3[C@H]4[C@@H]5[C@H]6[C@@H]([C@@H]53)[C@@H]2[C@@H]46)cc1	248032821	QYMXRSPBZWPUFR-AZFZSETESA-N	500.638	3.644	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H](Cc3ccccc3)c3nc[nH]n3)C[C@@H]1C)C2=O	888089830	KIUPUDIZMAXREF-SJUHQFKNSA-N	508.962	3.856	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	33834456	XQSQEUYGDKJYJS-JEWAVWJGSA-N	503.617	3.613	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	100902158	ALDFRBRJKGRUHM-HHHXNRCGSA-N	578.643	3.725	30	50	KHEA	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1OC	225417932	LDRSVNSRTYDXFS-JCTONOIOSA-N	576.646	3.785	30	50	KHEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)C[C@]12C	253498901	AKEJUQGOAIWLDQ-QGSYCARVSA-N	527.614	3.633	30	50	KHEA	biogenic
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)c1ccccc1	253506843	YMUSWRDMHRSIMU-MNPWORHGSA-N	563.691	3.766	30	50	KHEA	biogenic
COC(=O)c1cc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)ccc1N(C)C	824179247	YNNAQZXFYDDJAB-JVELKTRGSA-N	520.538	3.533	30	50	KHEA	biogenic
COc1ccc(CCN/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1OC	824547275	MNTAASUGYLINBZ-ZYZCKICKSA-N	529.973	3.583	30	50	KHEA	biogenic
Oc1ccc(I)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8872666	AYQVZZJPAHFWJG-HYARGMPZSA-N	507.380	3.608	30	50	KHEA	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1	824661022	CKJGXKYEGFZTRQ-IPAQCRBRSA-N	579.993	3.600	30	50	KHEA	biogenic
N#Cc1ccccc1-c1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1	2325893539	COQLQAZGJHRQTL-PMERELPUSA-N	556.622	3.890	30	50	KHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1144848	ILJHYKOZGPLNRN-OAQYLSRUSA-N	530.375	3.658	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O	253506319	SQFPENBTEPXXCZ-DIHQSPFKSA-N	637.814	3.894	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	9994041	PGSQZULRENZHBF-AREMUKBSSA-N	506.599	3.869	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC=C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	101128204	JGDFTPJPCVOAQW-OGRZUZBBSA-N	532.618	3.546	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(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](OC(C)=O)C[C@@]21C	253533905	STOWYJGBGWNMTK-ZOZXCYBWSA-N	500.588	3.516	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CCCOC(C)C)N=C12	334158051	LJPVYQJIACSNID-GRBZKJBOSA-N	536.701	3.656	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	253504201	AQVJGPWPTUOMQP-BRLAZAJTSA-N	581.706	3.912	30	50	KHEA	
COc1ccc2cc1OCCN(C(=O)c1cc(C#N)cn1C)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2	1857725077	VQGAZDOKFPGIQB-UHFFFAOYSA-N	552.635	3.625	30	50	KHEA	
CCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	198359616	HXBFDJRJMNBDQV-FYXBUZHGSA-N	963.919	3.839	30	50	KHEA	
C=CCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)[C@H](C)CC	252536355	IGHQVECGXCGRKN-UKPISFLSSA-N	537.657	3.992	30	50	KHEA	
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253498164	CIWBQSYVNNPZIQ-UOBCVTLXSA-N	504.595	3.818	30	50	KHEA	
COC(=O)[C@H](Cc1cnc[nH]1)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	1772491820	UCEHSTVERPUINM-VMQNFYEZSA-N	539.673	3.834	30	50	KHEA	
CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	253502357	CKUPKSMEYGZKGK-ZZCIXZQXSA-N	559.700	3.757	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc(O)c(Cl)c1)C2=O	824567118	MZEIHZYRGUQUQP-GAQROLNNSA-N	600.411	3.950	30	50	KHEA	biogenic
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	1857525809	NZHZHIOPSSXRFD-RHIGNAEHSA-N	771.972	3.532	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCCN3CCCCCC3=O)C(=O)C[C@H]1C)C2=O	1857526332	ASQFHRWOXZGKDO-YXVKBSSRSA-N	533.021	3.505	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253504209	WCZQHCTZWXAWQV-BJJWYQGBSA-N	747.886	3.547	30	50	KHEA	biogenic
COc1ccc(N2CCN(C(=O)ON3C(=O)[C@H]4CN(Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1	601032720	JJXNIRULKJQOCI-MUUNZHRXSA-N	571.634	3.810	30	50	KHEA	in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	725384620	ANZJBCHSOXCCRQ-WLXCYMGKSA-N	738.300	3.834	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	101137001	CCMZDLMLJYULRA-UDLFFNGBSA-N	560.646	3.664	30	50	KHEA	
CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	253502997	AITKVSVHJLXLNM-HWDHHHRASA-N	559.700	3.757	30	50	KHEA	
COc1cc(OC)cc([C@@H]2CCN(C(=NCCNc3nccc(C(F)(F)F)n3)NC[C@H]3CCCO3)C2)c1	2325824627	JZRIUVQZNICJPC-IEBWSBKVSA-N	522.572	3.539	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253501693	VYRFMNAIRGMYOQ-LBCXLDQFSA-N	569.655	3.894	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCCC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502179	FUVDYCXBYAAAMB-HTIUYSQNSA-N	569.743	3.950	30	50	KHEA	
C=CCOC[C@]1(C(=O)NC[C@@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2F)CN(C(=O)OC(C)(C)C)CCO1	1776004473	KWZPPGUYFPOIMF-NJHZRGNWSA-N	589.705	3.681	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)=C(O)C1=O)c1cc(OC)c(OC)c(OC)c1	218113315	LSMRJZDKSFFUAB-HDICACEKSA-N	644.626	3.508	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	253506674	WRSJEUPOJZKNQH-YKTUKIBISA-N	593.717	3.954	30	50	KHEA	
C#CCOc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888090074	ZUGVVQVMRIZYMH-NVPIRSNOSA-N	618.042	3.851	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253522753	PUFHOZFBIZFLDO-GZOOQDLBSA-N	599.721	3.877	30	50	KHEA	
C=CCOCC(=O)N1C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)[C@H](C2CC2)C1	1875295404	XCLMIWRTXSWCTR-UKILVPOCSA-N	558.100	3.891	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](OC(C)=O)C[C@@]21C	1772491939	LSAUHPWMVLZJFA-IKISBYBJSA-N	565.457	3.788	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772492098	UHPBLLBHBKEUSD-BDEHKKEYSA-N	545.721	3.947	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150663624	SIBXQXGEXAHLGP-XYPQWYOHSA-N	682.791	3.742	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCC#N)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	826718752	URRCLTJSQPLCOM-XYQNDFJNSA-N	570.982	3.620	30	50	KHEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100718598	WVLNCYTWNJODLY-ABBNRAPFSA-N	547.677	3.828	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	253498756	QAIUZRCRFCOFHM-DAOMNMMLSA-N	653.813	3.599	30	50	KHEA	biogenic
N#CC1(C#N)[C@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]2C1(C#N)C#N	257357479	OGEDZDLIGHRHTM-SDENLFPNSA-N	566.664	3.581	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCC[C@H]3C(=O)Nc4ccc(F)cc43)C(=O)C[C@H]1C)C2=O	1848443435	RPLMEIYVDTXUKM-ABVYBAPASA-N	556.974	3.978	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	35240913	ARYKETISLVXUSG-ZFGLAFRWSA-N	511.596	3.702	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc(O)c(Cl)c1)C2=O	824567119	MZEIHZYRGUQUQP-MPWIDKEBSA-N	600.411	3.950	30	50	KHEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCCC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502185	FUVDYCXBYAAAMB-MFTHALESSA-N	569.743	3.950	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](CO)NC(=O)c1ccccc1	1076081	AWNSIYKACJEODM-KRWDZBQOSA-N	552.401	3.699	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	101130463	NVQBNQORWVIWNW-NTWBUQQASA-N	569.639	3.843	30	50	KHEA	
COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)c1OC	217537227	QHIBYGSFKZSZTP-RSHJNMMUSA-N	500.551	3.807	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CCCOC(C)C)N=C12	334158052	LJPVYQJIACSNID-HTVXZUHLSA-N	536.701	3.656	30	50	KHEA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	68704932	CSSBLGFIJWFQNH-ULNSLHSMSA-N	622.696	3.503	30	50	KHEA	biogenic
N#CC1(C#N)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]2C1(C#N)C#N	104299382	OGEDZDLIGHRHTM-LUIPAOLPSA-N	566.664	3.581	30	50	KHEA	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Cl)cc1	230093252	MIHCMAMFVWXUQI-NXGVACHTSA-N	551.061	3.580	30	50	KHEA	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)o3)o2)cc1	2050024962	KOHUIJIPRCTQOJ-UHFFFAOYSA-N	550.593	3.913	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(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](OC(C)=O)C[C@@]21C	253533897	STOWYJGBGWNMTK-IODWYEFGSA-N	500.588	3.516	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O	1772492229	BJRRFTKAVGEEBA-MTSRGSNHSA-N	545.673	3.513	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCCCN2CCOCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595807	BGABUBAWANOYSE-QZNUFANNSA-N	659.132	3.819	30	50	KHEA	biogenic
CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	250757364	MTSSSIQPVBHNCJ-TYFBVEHISA-N	515.562	3.666	30	50	KHEA	
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1	8836892	OGOXHJSHQGIUON-VWLOTQADSA-N	523.586	3.991	30	50	KHEA	
C#CCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OCC	13915427	NLRORTMDOACOSY-OAQYLSRUSA-N	514.445	3.969	30	50	KHEA	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc(I)cc(I)c3O)nc(N3CCOCC3)n2)c1	150350232	XOBJJGALAWKAHM-FOKLQQMPSA-N	688.224	3.721	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c2ccccc21	707537	AZXLPILQWSAYSK-QARYAGPDSA-N	527.602	3.668	30	50	KHEA	
O=[N+]([O-])c1cc(S(=O)(=O)NC2CCCCC2)cc2c1-c1c(cc(S(=O)(=O)NC3CCCCC3)cc1[N+](=O)[O-])C2=NO	33353079	VPUNKIAKMKXIDY-UHFFFAOYSA-N	607.667	3.932	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCN=c2nc(Br)[nH]n2C)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443231	ZTUVRPYJRPGVPM-CRXUKFLHSA-N	779.041	3.833	30	50	KHEA	
C=C1[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1OC(C)=O	1772820133	WITHKWWZWFNDND-PETJNWRWSA-N	744.831	3.797	30	50	KHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	16731694	KREKYVYMAKVGPC-QUCCMNQESA-N	500.345	3.993	30	50	KHEA	
CN(C)c1ccc(C(=O)N2CCN3C(=O)N(OC(=O)N4CCC(CCc5ccc(Cl)cc5)CC4)C(=O)[C@@H]3C2)cc1	205717393	RISSJZZMOJQTIN-VWLOTQADSA-N	568.074	3.891	30	50	KHEA	in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1857525263	HPDKBPXHXBGCAY-FUQBBIJUSA-N	523.670	3.718	30	50	KHEA	
Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC[C@@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@@H]5CC[C@H]2[C@H]5[C@@H]34)cc1	257356699	JTKBHKRNPFIMRJ-FMWSTDPOSA-N	526.684	3.584	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1ccc(O)c(Cl)c1)C2=O	888089878	NEBRIRQHMDSBRH-HKFWIFFZSA-N	543.363	3.853	30	50	KHEA	
C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)CCC(=O)O)[C@@]2(C)COC(=O)CCC(=O)O)[C@H]1/C=C/C1=CCOC1=O	15955478	YTHKMAIVPFVDNU-NYIMWRHFSA-N	532.586	3.599	30	50	KHEA	
COc1cc(/C=C/N=C(/N)N[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1	6603459	ZDNRTGAAJUDVHR-VOTSOKGWSA-N	502.696	3.599	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)=C(O)C1=O)c1cc2cccc3c2n(c1=O)CCC3	218073816	CWSWDPHCQDLNGK-ZEQRLZLVSA-N	678.694	3.978	30	50	KHEA	biogenic
CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)NC1=S	220958241	SVZJPMCLONJOOI-RQZCQDPDSA-N	519.364	3.828	30	50	KHEA	
CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533397	JLJKKFQQVJVIEC-XWRBXOHSSA-N	573.731	3.516	30	50	KHEA	biogenic
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@H](C)C=C(C)[C@H]1OC(=N)O	1775953728	JKUNSLJZECWBAZ-JWCIRZJSSA-N	514.619	3.878	30	50	KHEA	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	216273116	MPNMHFPNHIKNOA-HZQMJYJGSA-N	590.672	3.637	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O	257173087	CHCPHKIHFYDASB-PSIZRCBKSA-N	524.658	3.986	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491971	QLRINTQOBWHXKO-UHXPFKBYSA-N	500.636	3.718	30	50	KHEA	
C=CCOC[C@]1(C(=O)NC[C@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2F)CN(C(=O)OC(C)(C)C)CCO1	1776004469	KWZPPGUYFPOIMF-FKAPRUDGSA-N	589.705	3.681	30	50	KHEA	
COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	2872334	KQXJPSAWNDHQAX-HNNXBMFYSA-N	524.672	3.786	30	50	KHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]21C	253498198	MAMQACNXCBNHTD-DHANXVEMSA-N	502.652	3.867	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](c3ccccc3)c3nccn3C)C(=O)[C@@]12C	263584796	ASYHRDNIBKNZOU-RBORTGEMSA-N	513.550	3.681	30	50	KHEA	biogenic
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O	2080934475	SQFPENBTEPXXCZ-BUGONBJYSA-N	637.814	3.894	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N@@+]5(C)[C@H]6C[C@H](OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@@H]65)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2080777655	YSERMVLNNCPEPQ-VUTOSMPYSA-N	732.891	3.781	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100718596	WVLNCYTWNJODLY-CSJROMOCSA-N	547.677	3.828	30	50	KHEA	
COc1cccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC	118920369	CXVOPJQBVVUOTC-CEROAGAQSA-N	553.696	3.988	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533185	CHCPHKIHFYDASB-DSFGTAKCSA-N	524.658	3.986	30	50	KHEA	biogenic
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	2081052357	FIAPYSZTDXLPJR-GRGAMLRGSA-N	536.669	3.853	30	50	KHEA	
Cc1ccc(C)c(-n2c(=O)/c(=C/c3ccc(N(C)C)cc3)s/c2=C(/C#N)S(=O)(=O)c2ccccc2)c1	3637897	LIBXFQCWTWNEHU-XXQMBOJJSA-N	515.660	3.516	30	50	KHEA	
COc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OC	888089960	RHAYNJFIDCXSOM-HGKCSFMKSA-N	552.971	3.511	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533975	VPBDKCJWEFIYJT-AGRWFHHESA-N	587.758	3.906	30	50	KHEA	biogenic
CC[C@]1(C)O[C@@H]2C[C@H](O[C@@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@H](C)[C@H]2O1	253531286	AREVVFYJJNACSQ-YXLMEYIUSA-N	588.738	3.968	30	50	KHEA	
CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1	504786914	OTTJIRVZJJGFTK-GOSISDBHSA-N	525.343	3.773	30	50	KHEA	
Cn1c(=O)c(Cn2cc(CN3CCC[C@H](NC(=O)c4cc(C#N)cc5ccccc45)C3)nn2)cc2ccccc21	2325852563	LEEVMLMEVNZPQT-VWLOTQADSA-N	531.620	3.598	30	50	KHEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C	253506016	PSXPTXQXVDVMMZ-AYJGTDEVSA-N	660.764	3.703	30	50	KHEA	
CCC[C@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533394	JLJKKFQQVJVIEC-MBBPRVPISA-N	573.731	3.516	30	50	KHEA	biogenic
Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC[C@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@@H]5CC[C@H]2[C@H]5[C@@H]34)cc1	257356701	JTKBHKRNPFIMRJ-STZFLSNASA-N	526.684	3.584	30	50	KHEA	
C=CCOC[C@]1(C(=O)NC[C@@H](NC(=O)C2(CC=C)CCOCC2)C(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	1875295214	UEXVSNXRWPLREE-MNNSJKJDSA-N	535.726	3.836	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H](Cc3ccccc3)c3nc[nH]n3)C[C@H]1C)C2=O	888089828	KIUPUDIZMAXREF-HLDDKQQMSA-N	508.962	3.856	30	50	KHEA	
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)cc2c1-c1c(cc(S(=O)(=O)NCc3ccccc3)cc1[N+](=O)[O-])C2=NO	150378586	GNBBLDACRPUJRY-UHFFFAOYSA-N	623.625	3.667	30	50	KHEA	
CN(C)c1ccc(/N=C2\C=C(NC(=O)c3ccco3)C(=O)C=C2NC(=O)c2cccc([S@](=O)OF)c2)cc1	6287056	VREMNSJWNYQFHW-XTANSONZSA-N	536.541	3.552	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253522752	PUFHOZFBIZFLDO-GXKDNQIOSA-N	599.721	3.877	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	2080796771	VTRDANCBYRZCRZ-XFEUHMIVSA-N	801.998	3.506	30	50	KHEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	169660600	BTVYFIMKUHNOBZ-ODRIEIDWSA-N	695.762	3.630	30	50	KHEA	
COc1ccc2cc1OCCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCN(Cc1ccccc1C#N)CCn1ccnc1-2	2356135061	ODZVQRBAVWKWHR-MHZLTWQESA-N	570.694	3.602	30	50	KHEA	
CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	253502995	AITKVSVHJLXLNM-HMHNVFBGSA-N	559.700	3.757	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492688	LIJRFLZASLDFJY-IKYBTXFJSA-N	543.705	3.869	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)O)c1ccccc1	1857525767	BLTRAGANRRZXTM-VVUZAQMXSA-N	722.876	3.628	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	1772492090	SQFPENBTEPXXCZ-YMULVZOGSA-N	637.814	3.894	30	50	KHEA	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	1772492483	XSVLJDXXHYPGBB-CMSUSYGSSA-N	583.722	3.996	30	50	KHEA	
C=C(Cl)CSc1nnc(CNS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)n1-c1ccc(OC)cc1	12243371	VFHIVRUDGBXQSE-HJPURHCSSA-N	525.096	3.935	30	50	KHEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@H](O)C[C@@]43C)c2c1	254396178	IDYPHOUSCUFIAJ-OYKYKAAUSA-N	678.779	3.660	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc4c3ccn4CC(=O)O)C(=O)[C@@]12C	828534093	FTACSXFGWWCZMS-PPOGSYTESA-N	516.506	3.720	30	50	KHEA	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	6079939	UDWFHMFUOLMPGY-VWLOTQADSA-N	536.606	3.954	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1C	8433230	SJLAODHSZCVKNK-MHZLTWQESA-N	519.642	3.926	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	35877276	SNQPUVQCUCCBCB-ZFGLAFRWSA-N	503.617	3.613	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc2c(c1)n(C)c(=O)n2C	888089133	KHIGRQHXEXPAFZ-NUPYBGCKSA-N	585.009	3.629	30	50	KHEA	
Fc1ccc(Nc2nc(N/N=C/c3cccc(I)c3)nc(N3CCOCC3)n2)cc1	68572924	BOCSOYFMCHWNSY-YDZHTSKRSA-N	519.322	3.642	30	50	KHEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C	150344150	JFSQSDAOQLNSQI-DTBJPNGVSA-N	736.996	3.562	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	257361271	VPBDKCJWEFIYJT-NKQCEKHXSA-N	587.758	3.906	30	50	KHEA	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	257493005	NISPVUDLMHQFRQ-LQMQBHHGSA-N	514.659	3.619	30	50	KHEA	biogenic
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	1772492188	QAIUZRCRFCOFHM-YZOUIXRUSA-N	653.813	3.599	30	50	KHEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2080877583	AGIOKVHYHRLAPU-JXPLNLBSSA-N	668.740	3.656	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)nc2sc3c(c2c1=O)CCC3	2668812	ZLMUGSIMPRMFCT-UHFFFAOYSA-N	557.679	3.961	30	50	KHEA	
Cc1cc(C)c(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1	71788119	JHMUQIZIPLJEHW-AREMUKBSSA-N	578.691	3.977	30	50	KHEA	in-vitro
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	97973016	MPNMHFPNHIKNOA-NIVXRMQLSA-N	590.672	3.637	30	50	KHEA	
COc1cc([C@H](CC(=O)NCCN(C)C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595869	IHDYNKYYPRAINM-IGWBVUALSA-N	603.068	3.658	30	50	KHEA	biogenic
N#Cc1c(CCCNC(=O)[C@H](Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N	2325878667	XYXPEIVRULNZDN-XMSQKQJNSA-N	588.503	3.570	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C(O)C1=O)c1cc(OC)c(OC)cc1OC	217986598	HVDKRQXKVIRKEH-HDICACEKSA-N	644.626	3.508	30	50	KHEA	biogenic
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	1772492088	SQFPENBTEPXXCZ-UCJVFENXSA-N	637.814	3.894	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	100659214	MCIYOWPKJANFDO-UXHICEINSA-N	525.645	3.792	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)C[C@]12C	253498914	AKEJUQGOAIWLDQ-VXIZIEBDSA-N	527.614	3.633	30	50	KHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20135515	DMSAVMQTJKUUBW-DEOSSOPVSA-N	512.603	3.950	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257360778	GRBXJLPCVRSXPY-TUGWAWAESA-N	585.694	3.788	30	50	KHEA	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1OC	1776003952	DVSJZKQANYFMMN-JWQCQUIFSA-N	600.738	3.558	30	50	KHEA	
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1[C@H]1O[C@@H]1[C@@H](O)COc1cccc(C(F)(F)F)c1	64857900	BGPCWSPTSAFVAF-IKUHNQMRSA-N	516.553	3.639	30	50	KHEA	in-vitro
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F	53294258	YUUGYIUSCYNSQR-LBPRGKRZSA-N	543.461	3.935	30	50	KHEA	investigational
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	253501554	FIAPYSZTDXLPJR-OIWYSEIGSA-N	536.669	3.853	30	50	KHEA	
CC1=CN2C(=O)C(=Cc3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)C(=NCCCOC(C)C)N=C2C=C1	2082943353	PSWBYQAHMVPKKT-MRXNPFEDSA-N	536.701	3.656	30	50	KHEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)n2)cc1	13549023	OBZXUZMGPNLXGO-OPEKNORGSA-N	504.463	3.912	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	15306461	UFXHSRDYGJWIQE-QPTUXGOLSA-N	509.562	3.829	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	20190858	FALGEIBFCJKPKU-ZKYUUJBMSA-N	503.617	3.613	30	50	KHEA	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(CC(=O)Nc4cccc(Cl)c4C)CC3)C(=O)C2)cc1	100676677	MRYGTCXYXWMUKK-UHFFFAOYSA-N	523.077	3.702	30	50	KHEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cc(Br)ccc3F)c2=O)=C(C#N)[C@@H]1c1cc(Br)ccc1F	33355078	XIUJCAPJYYATRR-YSLLPBIDSA-N	623.273	3.704	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	253498774	SQFPENBTEPXXCZ-WNHZQXHNSA-N	637.814	3.894	30	50	KHEA	biogenic
COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O	584567009	OGRGWTXWAZBJKF-IMEKIVGKSA-N	688.770	3.802	30	50	KHEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OCC(N)=O	218107899	QHENEZUINMEARA-OMMIQNFISA-N	531.517	3.634	30	50	KHEA	biogenic
Cc1ccc2c(c1)N(CCCS(=O)(=O)ON)/C(=C\c1sc3ccc(C)cc3[n+]1CCCS(=O)(=O)O)S2	102315743	PEYVMTPHBGWWAU-UHFFFAOYSA-O	570.760	3.604	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	253501690	UHPBLLBHBKEUSD-RGLQZMEPSA-N	545.721	3.947	30	50	KHEA	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)o2)o1	1857799792	CKIZQUWPQRAYKX-NRFANRHFSA-N	527.647	3.839	30	50	KHEA	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1C	1110836	DPJUXXJCUGIQJP-OAQYLSRUSA-N	536.412	3.635	30	50	KHEA	
CC[C@]1(C)O[C@@H]2C[C@H](O[C@@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H](C)[C@H]2O1	253531284	AREVVFYJJNACSQ-RORWFTIMSA-N	588.738	3.968	30	50	KHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	16731688	KREKYVYMAKVGPC-ICSRJNTNSA-N	500.345	3.993	30	50	KHEA	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1OC	1776003949	DVSJZKQANYFMMN-DQEYMECFSA-N	600.738	3.558	30	50	KHEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](O)COC[C@@H](O)CO	169620176	JHSNLCCMZMGXLK-JIMJEQGWSA-N	506.721	3.899	30	50	KHEA	in-vitro
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8779431	QPMUTWFJNVKUAO-JOCHJYFZSA-N	515.404	3.758	30	50	KHEA	
C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1cccc([N+](=O)[O-])c1	245257357	YOQQLYYHPJJUJD-MIUCGUHXSA-N	520.582	3.994	30	50	KHEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)O3)C1=O	263585682	LHUILKPQEQUXIR-OMMIQNFISA-N	501.491	3.625	30	50	KHEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253522721	OHPFWUCPFOYCAG-JOYKQIFQSA-N	601.810	3.716	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97946368	TZKGTGOYNRMOQM-UYUFHXMSSA-N	607.644	3.679	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	253498771	SQFPENBTEPXXCZ-MIEKUSLTSA-N	637.814	3.894	30	50	KHEA	biogenic
O=C(CN1C(=O)c2ccccc2C1=O)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21	1131921	APXPDVDDRJGCBI-UHFFFAOYSA-N	577.618	3.855	30	50	KHEA	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cnn1-c1ccccc1	8833906	JCEDGEYDWYTNIU-HHHXNRCGSA-N	530.625	3.878	30	50	KHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	2084018481	HPDKBPXHXBGCAY-NZSQDHAXSA-N	523.670	3.718	30	50	KHEA	
CC[C@@]1(C)O[C@H]2[C@@H](C)O[C@@H](O[C@@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	253531283	AREVVFYJJNACSQ-JFABMKGFSA-N	588.738	3.968	30	50	KHEA	
COC(=O)[C@H](Cc1cnc[nH]1)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	1772491819	UCEHSTVERPUINM-UKMGUDKVSA-N	539.673	3.834	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3[C@H]4[C@H]5[C@H]([C@H]2COS(=O)(=O)c2ccc(C)cc2)[C@@H]2[C@H]5[C@H]4[C@@H]32)cc1	248032830	QYMXRSPBZWPUFR-LDJNQDFASA-N	500.638	3.644	30	50	KHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	8833951	DHARASOEVYMOFQ-NRFANRHFSA-N	505.354	3.633	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	16391968	DEQJUPOOQIWHEL-QGZVFWFLSA-N	524.603	3.840	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1cc3ccccc3nc1O)C2=O	824567106	LIEVNZIQLWPJKD-SDLGNDFVSA-N	559.966	3.747	30	50	KHEA	biogenic
C=CCn1c(SCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3	1805039	LIYILWMRHKDYMQ-UHFFFAOYSA-N	518.686	3.681	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	13689644	LSAFJDIZBQLJHX-JOCHJYFZSA-N	518.994	3.904	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O	2080934477	SQFPENBTEPXXCZ-DRTOLTCRSA-N	637.814	3.894	30	50	KHEA	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533982	VPBDKCJWEFIYJT-WSYHXRFSSA-N	587.758	3.906	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253505364	JSQRMXTWGNYVKY-QVTOHOFFSA-N	689.806	3.552	30	50	KHEA	
CC1(C)C[C@H](/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)CCO1	1772492453	NRDPILNQZQLTHU-JFOKQBIFSA-N	515.691	3.728	30	50	KHEA	
C=CCOC[C@@H](C(=O)NC[C@@H](C)NC(=O)C1(COCC=C)CCN(C(=O)OC(C)(C)C)CC1)C(C)(C)C	1775990333	WTHWFKFHHSBRFB-YADHBBJMSA-N	523.715	3.692	30	50	KHEA	
C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2scc(-c3ccc(C)cc3)c2c1=O	150490155	YZSOQGHWUVSOPZ-UHFFFAOYSA-N	644.779	3.872	30	50	KHEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	2863452	UILMOWIFFRTCFM-SSOJOUAXSA-N	503.521	3.939	30	50	KHEA	
C=C(C)CNC(=O)[C@@H](c1cc2ccccc2cc1OC)N(CCc1cnoc1)C(=O)CCCC(=O)NCC	2325823256	LMGJKNPRYDKCCA-MUUNZHRXSA-N	520.630	3.948	30	50	KHEA	
C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1OC	217889194	NRQNEGMUQGISRC-NRFANRHFSA-N	545.592	3.656	30	50	KHEA	biogenic
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1	253502574	LNGKSZJQAFXXSV-HFLCPGSRSA-N	553.696	3.988	30	50	KHEA	
COc1cc([C@H](CC(=O)NCCn2ccnc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596456	SJNGNMFYPYNVRR-YSZKKOMBSA-N	626.062	3.993	30	50	KHEA	biogenic
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)CCC(=O)NCCC1=CCCCC1	257198906	LPBLSQCGWKWXOP-CXYAWLKDSA-N	567.723	3.895	30	50	KHEA	biogenic
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(CC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(=O)CCOC(=O)C[C@H](S)OC(=O)O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	1776111238	HVTKQWFEWLSPCA-VHZLOUPCSA-N	952.167	3.622	30	50	KHEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12	4396034	MWIBUYOFBJINGY-QHCPKHFHSA-N	521.526	3.650	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1C	9993605	RAPRXSIJJRCRTP-AREMUKBSSA-N	507.631	3.760	30	50	KHEA	
COCCOCCOCCOCCOC(=O)OCn1ccc(=N/C(=N/C#N)NCCCCCCOc2ccc(Cl)cc2)cc1	56898867	RXXJCNMVVRGOJB-UHFFFAOYSA-N	636.146	3.915	30	50	KHEA	in-man
CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]5O[C@@H](CC(C)=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)O[C@@H]5C	2332925121	IWFOIUWPNYEUAI-PFZGNNGASA-N	512.599	3.707	30	50	KHEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OC(=O)c3ccccc3F)c1)C1=C(N2)c2ccccc2C1=O	18180281	TVQPVGVVZXKPDA-OAQYLSRUSA-N	509.493	3.607	30	50	KHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	252428385	BTVYFIMKUHNOBZ-OUZSJGKLSA-N	695.762	3.630	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@H]12	253502438	FDZGGUZEWBKPAY-GMPDAEOLSA-N	574.711	3.578	30	50	KHEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc12	16319439	MWIBUYOFBJINGY-HSZRJFAPSA-N	521.526	3.650	30	50	KHEA	
C#CCOc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC	217881994	QCQLRLDENDSITF-HNNXBMFYSA-N	516.458	3.744	30	50	KHEA	biogenic
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531180	NZHZHIOPSSXRFD-YVBFSDABSA-N	771.972	3.532	30	50	KHEA	biogenic
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@H](OC(C)=O)C[C@@]21C	1772491941	LSAUHPWMVLZJFA-QXOYDXOKSA-N	565.457	3.788	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@@H](CO)NC(=O)c1ccccc1	1076079	AWNSIYKACJEODM-QGZVFWFLSA-N	552.401	3.699	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3nc4ccccc4n3C)C(=O)[C@@]12C	253414981	ZHCOFPZPJYNAMM-NKVKBKOUSA-N	515.566	3.678	30	50	KHEA	biogenic
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)CCC(=O)NCC1CCCCC1	253501720	CNOMDEXAFZBSGL-FUBOQHQZSA-N	557.728	3.809	30	50	KHEA	
CC1(C)C[C@H](/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	1772492455	NRDPILNQZQLTHU-RUDHYUCGSA-N	515.691	3.728	30	50	KHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	16731697	KREKYVYMAKVGPC-UYAOXDASSA-N	500.345	3.993	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492175	MAMQACNXCBNHTD-JZMKSEERSA-N	502.652	3.867	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253504477	CVXPWHDYRLDSKV-DYQFTZRTSA-N	646.737	3.614	30	50	KHEA	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12	95551459	MIUJOEGCYRFQIS-QNGMWQRTSA-N	767.825	3.924	30	50	KHEA	
O=C(C[C@H]1S/C(=N\c2ccc(F)cc2F)N(CCN2CCc3ccccc3C2=O)C1=O)NCc1ccc(C(=O)O)cc1	2325878373	MYPOORJZGSJSSJ-LOPFAJRMSA-N	592.624	4.000	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	254515099	VTRDANCBYRZCRZ-YGGIMWLKSA-N	801.998	3.506	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)c2cc(Br)ccc21	100829503	PNKPDLQYBRUDBX-VXPUYCOJSA-N	523.412	3.820	30	50	KHEA	
CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@H]2C1=O	100031262	TWWQHCKLTXDWBD-VJOFQVATSA-N	550.652	3.704	30	50	KHEA	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)ccc1OCc1nccn1C	824614058	KOOKAMLEFKNUJK-DMBXEJEUSA-N	633.061	3.815	30	50	KHEA	biogenic
COc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O	680000	OVWGQWLUGNHBHX-VWLOTQADSA-N	504.587	3.505	30	50	KHEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	6296790	SKHPIHJEAHNDHC-FQEVSTJZSA-N	513.915	3.679	30	50	KHEA	
C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1ccc(OC)c(I)c1	59620390	WOYNXICHQPIECF-KRWDZBQOSA-N	534.485	3.909	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253505365	JSQRMXTWGNYVKY-SCWGEISMSA-N	689.806	3.552	30	50	KHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	6057204	GFPKGKRODFLBQO-RUZDIDTESA-N	535.622	3.899	30	50	KHEA	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	101129387	XRRGPQKCABAHQE-PIXWUVMMSA-N	576.671	3.933	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](c3ccccc3)c3nccn3C)C(=O)[C@@]12C	263584795	ASYHRDNIBKNZOU-CJOONTFHSA-N	513.550	3.681	30	50	KHEA	biogenic
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5ccc(Cl)c(S(=O)(=O)N6CCN(c7ccc(F)cc7)CC6)c5)CC4)cccc3C2=O)C(=O)N1	2325899079	MNZBOOAYNGDMQS-YTTGMZPUSA-N	732.234	3.655	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	34856694	FALGEIBFCJKPKU-YFZFPPMRSA-N	503.617	3.613	30	50	KHEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@H](O)CO	100121160	JHSNLCCMZMGXLK-UODIDJSMSA-N	506.721	3.899	30	50	KHEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1ccc(O)c(Cl)c1)C2=O	888089879	NEBRIRQHMDSBRH-JDBDDDAWSA-N	543.363	3.853	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	100795548	QXRACSWPSJGWRD-OWXSRONMSA-N	544.560	3.916	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccnc1	888089871	MCYWRGCWBOLTBI-VFYQPRLDSA-N	501.919	3.834	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCC[C@@H]3C(=O)Nc4ccc(F)cc43)C(=O)C[C@H]1C)C2=O	1848443436	RPLMEIYVDTXUKM-XYHKJOOLSA-N	556.974	3.978	30	50	KHEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	263584752	AEBKDQAETKEGRC-PAEMTNLTSA-N	510.502	3.721	30	50	KHEA	biogenic
COc1cc(/C=C2/S/C(=N/N=C/c3cc(I)cc(I)c3O)NC2=O)ccc1O	150350257	DYHVNBIZECNJKU-OAGVAPOFSA-N	621.194	3.910	30	50	KHEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ncccn3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254846454	UXNQBNHINOSGKB-DFDDANBDSA-N	857.958	3.570	30	50	KHEA	biogenic
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)NC4=C3C(=O)[C@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)cc2c1	888088518	DILOWULTTWQWJS-QPHFUODRSA-N	564.978	3.688	30	50	KHEA	
CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H]3[C@@H]([C@H](C(=O)OCC(C)(C)OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]2C1=O)C31OCC(C)(C)CO1	164568956	KBNVYPHWGIPFLA-OUOVZEDDSA-N	676.672	3.618	30	50	KHEA	
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253503192	JLJKKFQQVJVIEC-WLPNTMQRSA-N	573.731	3.516	30	50	KHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2084018482	HPDKBPXHXBGCAY-YXBNWNSSSA-N	523.670	3.718	30	50	KHEA	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	150509690	NZFDNINOZMCOCV-YLKQWKBVSA-N	636.723	3.712	30	50	KHEA	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	253501552	FIAPYSZTDXLPJR-BNNAEKNGSA-N	536.669	3.853	30	50	KHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	8833950	DHARASOEVYMOFQ-OAQYLSRUSA-N	505.354	3.633	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\C[C@H](O)c3ccccc3)N=C12	334158142	SWDRLFXZBZQJIN-XBYFHUCSSA-N	556.691	3.574	30	50	KHEA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	33357356	CSSBLGFIJWFQNH-AWCRTANDSA-N	622.696	3.503	30	50	KHEA	biogenic
C#CCOc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888090073	ZUGVVQVMRIZYMH-MEOSVHBKSA-N	618.042	3.851	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1C	8433229	SJLAODHSZCVKNK-HHHXNRCGSA-N	519.642	3.926	30	50	KHEA	
CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H]1OC1(C)C	1772820036	IHEJMZHKJYHVFF-FTYVZNHKSA-N	662.861	3.535	30	50	KHEA	
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)[C@]1(OC2=O)c2ccc(N=[N+]=[N-])cc2O[C@@H]2C=C(N=[N+]=[N-])C=C[C@@H]21	215863392	KVUJKFQKNGAJST-OKWBYJIHSA-N	687.578	3.753	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=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	253533951	VLPVMWBPYOMWEP-CGXPOPAVSA-N	518.578	3.608	30	50	KHEA	
CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)=NNc1cc2c(cc1Br)OCCO2	252679203	JKVCFVKRHIQEEK-UHFFFAOYSA-N	516.348	3.628	30	50	KHEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@H](O)COC[C@H](O)CO	97944287	SJLAFUFWXUJDDR-ABMKNVGCSA-N	504.705	3.675	30	50	KHEA	
COc1cc(C/N=C\[C@]23CC[C@H](O)C[C@]2(O)CC[C@H]2[C@H]3CC[C@@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	253506804	XSVLJDXXHYPGBB-ITEUDQPFSA-N	583.722	3.996	30	50	KHEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)c1OC	217963778	UZUTXDXYEVIRDC-QRAWFLTRSA-N	512.518	3.951	30	50	KHEA	biogenic
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O	250756426	LCMHOYGXUSEPPY-DEQVMWBQSA-N	515.562	3.666	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1	1074815	UFVPTDCKULVJQQ-UHFFFAOYSA-N	516.421	3.896	30	50	KHEA	
N#Cc1cc2c(cc1NS(=O)(=O)c1cc(C(=O)Nc3ccccc3[N+](=O)[O-])ccc1Cl)OCO2	12375648	OHKKMCQUARHQNP-UHFFFAOYSA-N	500.876	3.902	30	50	KHEA	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)C(=O)N=c2ccn(-c3ccc(C#N)cc3F)[nH]2)C[C@@H]1c1ccc(Br)cc1	1875350886	DMAOTKUDOTVPJA-SIKLNZKXSA-N	597.445	3.873	30	50	KHEA	
Cc1cc([C@@H](C(=O)NCC2CC2)N(Cc2ccc(C#N)cc2F)C(=O)C[C@H](N2CCOCC2)C(F)(F)F)cnc1C	2325839126	JUJOJUVUNDVLQW-BDYUSTAISA-N	575.607	3.959	30	50	KHEA	
C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)NCc1cccnc1	6151131	IZQHPDWJANCAFT-UHFFFAOYSA-N	526.622	3.650	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	9354332	UYPSOMLCOGRYPC-XMMPIXPASA-N	512.603	3.948	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)=C(O)C1=O)c1cc2cccc3c2n(c1=O)CCC3	218073631	CWSWDPHCQDLNGK-PSWAGMNNSA-N	678.694	3.978	30	50	KHEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	1772492687	LIJRFLZASLDFJY-DOONAFQLSA-N	543.705	3.869	30	50	KHEA	
C=C(C)C(=O)OC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)COC(=O)C(=C)C)cc2)cc1	4655155	AMFGWXWBFGVCKG-ZEQRLZLVSA-N	512.599	3.731	30	50	KHEA	biogenic,in-vitro
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	16731691	KREKYVYMAKVGPC-AZUAARDMSA-N	500.345	3.993	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	257173086	CHCPHKIHFYDASB-HNFMIKJPSA-N	524.658	3.986	30	50	KHEA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1c(C)cccc1C	95099957	JNNIFAQVIXCGHP-HTDLHJJCSA-N	517.611	3.924	30	50	KHEA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	2867242	HIXLRORMDJVBNI-SANMLTNESA-N	563.598	3.953	30	50	KHEA	
CC[C@@]1(C)O[C@H]2[C@@H](C)O[C@@H](O[C@@H]3CC[C@]4(C=O)[C@@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	253504108	AREVVFYJJNACSQ-LQNGISPOSA-N	588.738	3.968	30	50	KHEA	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@H]12	1772491741	FDZGGUZEWBKPAY-VXWNIENSSA-N	574.711	3.578	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	250764846	YSIDUMNRQVCWGI-OWGZEXBNSA-N	515.562	3.666	30	50	KHEA	
COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(F)cc(C#N)c4)C3)CN1C(=O)CC2	2356136524	YCDUTQJXSUVKBH-AQHOXQCLSA-N	590.696	3.869	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	20190600	OMFYJLGJUIYCMO-UPNLOYSTSA-N	501.601	3.521	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491972	QLRINTQOBWHXKO-WBNPMGTPSA-N	500.636	3.718	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8779451	QQLRPLJSPDLAOD-HSZRJFAPSA-N	531.005	3.666	30	50	KHEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ncccn3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226395	UXNQBNHINOSGKB-XXUYDRPISA-N	857.958	3.570	30	50	KHEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)c1OC	218069184	BAMXPAFBFSZCDG-ZIHVZMLCSA-N	501.491	3.625	30	50	KHEA	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(C(=O)O)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226346	RXODNEDNDFLDSP-VDCRZBBKSA-N	822.905	3.755	30	50	KHEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H]1O	253522713	NZHZHIOPSSXRFD-RCAOWZOZSA-N	771.972	3.532	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253499011	BNCPOOPUSRHSRB-JDRYEPIJSA-N	578.706	3.998	30	50	KHEA	biogenic
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531197	VTRDANCBYRZCRZ-FECXPXLPSA-N	801.998	3.506	30	50	KHEA	biogenic
CN(CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]	59379453	BRLRJZRHRJEWJY-VCOUNFBDSA-N	533.659	3.503	30	50	KHEA	in-vitro
C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC	2947891	MDJYHCOMCYXFAZ-UHFFFAOYSA-N	517.401	3.558	30	50	KHEA	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(OC)c4)c(=O)n32)cc1	408857687	PIPPUNWBMYETCK-KDSDTBODSA-N	534.634	3.770	30	50	KHEA	
COCc1nc([C@H](N/C(C)=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(OC)cc2)n[nH]1	1857526655	QTXAJKYEESKQEM-CKGHVKNHSA-N	611.051	3.775	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	252678912	HNVKQHIRCIHFPJ-NOVKMFLJSA-N	514.663	3.806	30	50	KHEA	biogenic
CC1=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CCCOC(C)C)N=C2C=C1	334158466	PSWBYQAHMVPKKT-GVHMYCFRSA-N	536.701	3.656	30	50	KHEA	
NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1	253470554	GGZURXUWRZBSQR-JOCHJYFZSA-N	541.423	3.918	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1212494	QQIKVWAUTKAOIA-ZGOFBEGVSA-N	543.645	3.956	30	50	KHEA	
C=CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	8915500	UADDGFHHCZETQQ-XLNRJJMWSA-N	517.680	3.712	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	256447463	NZHZHIOPSSXRFD-MIUXHTRXSA-N	771.972	3.532	30	50	KHEA	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@]5(C)[C@H](C(C)=O)CC[C@@]56O[C@@]46CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	1857787708	DAXMBTMYJCYTRG-LHAUWKCQSA-N	780.949	3.631	30	50	KHEA	
COc1ccc2[nH]cc(CCN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)c2c1	253412652	RQHVDDWUDRGPLW-UDKXPFRISA-N	516.550	3.891	30	50	KHEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253533622	OHPFWUCPFOYCAG-STUKFOTDSA-N	601.810	3.716	30	50	KHEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(C(N)=O)(N3CCCCC3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254344143	SUKAVJUWFWIQLH-UBFOULIXSA-N	905.055	3.764	30	50	KHEA	biogenic
CCc1c2c(nc3ccc(OC(=O)CCCCCCC(=O)NO)cc13)-c1cc3c(c(=O)n1C2)CCC(=O)[C@]3(O)CC	261361470	JUKVUOMIXPGZMS-HKBQPEDESA-N	561.635	3.852	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1187483	XDBGBOICPVYZDM-MFCBUNOESA-N	543.645	3.956	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1cccnc1	3617601	AHXQNWGMZOVMKX-UHFFFAOYSA-N	513.630	3.514	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CCCOC(C)C)N=C12	334158049	LJPVYQJIACSNID-CWQMYFBRSA-N	536.701	3.656	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(Cl)cc1	9349838	LUXIFVBENDAGNH-QFIPXVFZSA-N	519.019	3.739	30	50	KHEA	
CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1	504786915	OTTJIRVZJJGFTK-SFHVURJKSA-N	525.343	3.773	30	50	KHEA	in-vitro
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1	2325871390	JXQIDRFRSGMWSP-XLVZBRSZSA-N	551.646	3.909	30	50	KHEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253522714	NZHZHIOPSSXRFD-SBZKHYDKSA-N	771.972	3.532	30	50	KHEA	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	101143504	MPNMHFPNHIKNOA-PYFBZWTESA-N	590.672	3.637	30	50	KHEA	
Cn1cc(/N=C2\S[C@@H](CC(=O)Nc3ccc(O)cc3)C(=O)N2CCCCn2cc(Br)cn2)cn1	1875351339	SIBHZLHYAIAYPA-KRFPAQGRSA-N	546.451	3.525	30	50	KHEA	
Oc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccccc2)CC1	100857728	HJYWSHICQQSOGO-CIAFOILYSA-N	547.178	3.753	30	50	KHEA	
N#CC1(C#N)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]2C1(C#N)C#N	104299387	OGEDZDLIGHRHTM-WLKXHQPLSA-N	566.664	3.581	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1187487	XDBGBOICPVYZDM-SUAMDDGLSA-N	543.645	3.956	30	50	KHEA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1	252585357	HZCSTPSWJFWZHP-YGZNTLNZSA-N	518.467	3.616	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O	252678003	CHCPHKIHFYDASB-HPZSCNJASA-N	524.658	3.986	30	50	KHEA	biogenic
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253503125	GHZYCHXISZLQFT-CVDVHZTDSA-N	584.750	3.719	30	50	KHEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	257361262	UOYVQDADFDNDIO-YTNBOZCISA-N	593.677	3.897	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1	888088986	BALOCZADKVMOGB-OSUJFPPTSA-N	536.669	3.853	30	50	KHEA	
CC1=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/CCCOC(C)C)N=C2C=C1	334158467	PSWBYQAHMVPKKT-VBZVMSKGSA-N	536.701	3.656	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772492101	UHPBLLBHBKEUSD-XCTBCYEJSA-N	545.721	3.947	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	101136996	CCMZDLMLJYULRA-OFOQQJIRSA-N	560.646	3.664	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533187	CHCPHKIHFYDASB-VNDKPJEPSA-N	524.658	3.986	30	50	KHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3ccc4ccc(F)cc43)C(=O)[C@@]12C	253412293	QNGZSCFUHUHLOH-BSKIJULFSA-N	504.514	3.952	30	50	KHEA	biogenic
COc1cc([C@H](CC(=O)NCCCN2CCOCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595808	BGABUBAWANOYSE-UEDRIHCFSA-N	659.132	3.819	30	50	KHEA	biogenic
C#CCOc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	888089190	NVQPOLCDEBYJAD-SVJGPNFCSA-N	648.068	3.859	30	50	KHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)c(OC)c1OC	253412008	PPPIHJFEDXTRBQ-VLZFXTDASA-N	542.544	3.960	30	50	KHEA	biogenic
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	20175783	JKEPKARZWJKMED-UPNLOYSTSA-N	503.617	3.700	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	100805508	NQSJAHMELFEAGQ-ZMIGGIFCSA-N	571.567	3.685	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533617	OHPFWUCPFOYCAG-CTOZVGKHSA-N	601.810	3.716	30	50	KHEA	biogenic
COc1ccc(C(=O)O[C@@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@@H]3OC(=O)[C@](C)(OC(=O)C=C(C)C)[C@H]32)cc1OC	257530072	REYNGRMDLJMCID-DXDIDWOISA-N	524.566	3.904	30	50	KHEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	100725287	RRVWLVYLXLKQAV-FEYWKWKCSA-N	534.037	3.743	30	50	KHEA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1	252585358	HZCSTPSWJFWZHP-ZRJCOOSSSA-N	518.467	3.616	30	50	KHEA	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533979	VPBDKCJWEFIYJT-LXZXNYAZSA-N	587.758	3.906	30	50	KHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)C(=O)[C@@]12C	263586457	UQXKHWBJXAIARE-GEEJYJCBSA-N	569.614	3.944	30	50	KHEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@@H]3c1ccc(O)cc1)C2=O	824567505	VPTNTUABLSZPCA-QVBQWYRXSA-N	551.939	3.699	30	50	KHEA	biogenic
O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	101135417	YFQGJQWXLNZGIA-XMMPIXPASA-N	502.523	3.710	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	101137009	CCMZDLMLJYULRA-NTYGKXENSA-N	560.646	3.664	30	50	KHEA	
C=C1[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O	936069341	WITHKWWZWFNDND-IPIOFLPISA-N	744.831	3.797	30	50	KHEA	biogenic
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	225416603	AZHDMXSXLRQBQI-JLRUASKGSA-N	546.620	3.776	30	50	KHEA	biogenic
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c2ccccc21	707539	AZXLPILQWSAYSK-ZSJKCPIUSA-N	527.602	3.668	30	50	KHEA	
COc1cc([C@H](CC(=O)NCc2noc(C3CN(C(C)=O)C3)n2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596484	WSBUWMKHJAWIEL-LBXSZUEGSA-N	711.124	3.625	30	50	KHEA	biogenic
CCOc1ccc(C/C(N)=N\OC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)cc1OCC	12412135	FYMBLGNBTSOLEI-UHFFFAOYSA-N	508.419	3.961	30	50	KHEA	
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	252346784	CIWBQSYVNNPZIQ-HTJCTSFCSA-N	504.595	3.818	30	50	KHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	253470642	TWDSQDHJBXIFGS-QHCPKHFHSA-N	571.449	3.926	30	50	KHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(CCC(=O)O)[nH]c4c3)C(=O)[C@@]12C	828514278	YZBARSLCCJRCQC-ODVIPSCOSA-N	531.521	3.574	30	50	KHEA	biogenic
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	936069352	ANZJBCHSOXCCRQ-NUJJUVODSA-N	738.300	3.834	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	100673118	GDNZFHRRQXJYDP-MHZLTWQESA-N	536.625	3.878	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	1127824	NJLMUBFQHFSUDB-OAQYLSRUSA-N	519.436	3.929	30	50	KHEA	
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2cc(F)cc(C#N)c2)CCCCNC(=O)[C@@H](C)NC1=O	1704321295	HJWCXQSKACMORW-CBHGIOBQSA-N	682.797	3.626	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100838282	PECUECGAANDKOR-FGGAIWKESA-N	525.424	3.736	30	50	KHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20029418	DHXNSPXJRHHARW-JOCHJYFZSA-N	500.979	3.658	30	50	KHEA	
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	252441120	GXNNYSDWRVKVJY-XAWSWYEASA-N	520.707	3.652	30	50	KHEA	
COc1cc(C/N=C\[C@]23CC[C@@H](O)C[C@]2(O)CC[C@H]2[C@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	253506800	XSVLJDXXHYPGBB-AFVONTKCSA-N	583.722	3.996	30	50	KHEA	
Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC[C@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@H]5CC[C@@H]2[C@@H]5[C@H]34)cc1	257356700	JTKBHKRNPFIMRJ-OOZBTIENSA-N	526.684	3.584	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H]1O	257361275	VTRDANCBYRZCRZ-MSXMVWKYSA-N	801.998	3.506	30	50	KHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(Br)c1	4642210	SFLBDFYSSMXWOP-JOCHJYFZSA-N	563.470	3.848	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8859530	CLIHMWRHRLIBIY-JOCHJYFZSA-N	515.950	3.557	30	50	KHEA	
COc1ccc(N2CCC[C@@H](N3C(=O)[C@@H](CC(=O)Nc4cnccn4)S/C3=N\c3ccccc3OC)C2=O)cc1	1875350806	AURBYFIOLOEBAC-MXBKWTKOSA-N	560.636	3.650	30	50	KHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	1110011	XWQCNVYKBPSWEA-HSZRJFAPSA-N	547.633	3.816	30	50	KHEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	150439542	JXEBNZCYFCQFPT-FCKOQQNDSA-N	646.503	3.985	30	50	KHEA	
C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	59706181	UYNXXXRGUKEKBB-DKOMQPSQSA-N	613.486	3.863	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](OC(C)=O)C[C@@]21C	1772491938	LSAUHPWMVLZJFA-HSDOSEDSSA-N	565.457	3.788	30	50	KHEA	
COC(=O)[C@H](Cc1cnc[nH]1)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	1772491821	UCEHSTVERPUINM-ZKIVWMLLSA-N	539.673	3.834	30	50	KHEA	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)o2)o1	1857799793	CKIZQUWPQRAYKX-OAQYLSRUSA-N	527.647	3.839	30	50	KHEA	
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	1134555	YBPWGMYPMJIFNA-FQEVSTJZSA-N	505.409	3.626	30	50	KHEA	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1	253502577	LNGKSZJQAFXXSV-RRNKWHIVSA-N	553.696	3.988	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253504473	CVXPWHDYRLDSKV-BUUYGDSRSA-N	646.737	3.614	30	50	KHEA	
CCSCCOC(=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	20190479	NKWLCUSQAKKJBF-ZKYUUJBMSA-N	502.589	3.813	30	50	KHEA	
CCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	245283960	PIEYYMFAQMSYFF-ABYVZCGDSA-N	515.644	3.580	30	50	KHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCc3nnc4ccccn34)C(=O)[C@@]12C	253410584	NLSZZIPPWFRRQB-JROZDVGBSA-N	530.581	3.614	30	50	KHEA	biogenic
CC[C@]1(C)O[C@@H]2C[C@H](O[C@@H]3CC[C@]4(C=O)[C@@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@H](C)[C@H]2O1	253504091	AREVVFYJJNACSQ-DOASQXLVSA-N	588.738	3.968	30	50	KHEA	
COCc1nc([C@H](NC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)c2ccccc2)n[nH]1	888089968	RXAQHQSCZJYEJW-OPXPCPQYSA-N	538.988	3.808	30	50	KHEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC#N	20512534	ALSMAAFWQKSVIJ-UHFFFAOYSA-N	504.324	3.903	30	50	KHEA	
C=CCOC[C@]1(C(=O)NC[C@H](NC(=O)C2(CC=C)CCOCC2)C(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	1875295216	UEXVSNXRWPLREE-ZTOMLWHTSA-N	535.726	3.836	30	50	KHEA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(CC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(=O)CCOC(=O)C[C@H](S)OC(=O)O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O	1776111235	HVTKQWFEWLSPCA-DNGNAQDTSA-N	952.167	3.622	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	100659216	MCIYOWPKJANFDO-WOJBJXKFSA-N	525.645	3.792	30	50	KHEA	
Cn1cc(/N=C2\S[C@H](CC(=O)Nc3ccc(O)cc3)C(=O)N2CCCCn2cc(Br)cn2)cn1	1875351338	SIBHZLHYAIAYPA-GBWXISRYSA-N	546.451	3.525	30	50	KHEA	
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	253533549	NDTASAZCTGYCNE-RSFKWRCVSA-N	534.719	3.964	30	50	KHEA	biogenic
COc1cc([C@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595900	KUHDVTYRRXYCMT-LCNPGCQQSA-N	720.131	3.800	30	50	KHEA	biogenic
C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nc2sc3c(c2c1=O)CCC3	2680188	PWPUFHCPDSAIDX-UHFFFAOYSA-N	533.653	3.807	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccnc1	888089868	MCYWRGCWBOLTBI-CAVMCXFUSA-N	501.919	3.834	30	50	KHEA	
CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1	33353477	ULTGCQWKOSKWFU-ORVZPOCUSA-N	535.666	3.696	30	50	KHEA	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@@H]14	1772820496	TYQLALYCGAKSBE-MXWBLLORSA-N	508.611	3.810	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	254515090	VTRDANCBYRZCRZ-LGZKCKBASA-N	801.998	3.506	30	50	KHEA	
C/C1=C/[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O	100462475	OUMWCYMRLMEZJH-HSXMBTRQSA-N	528.649	3.832	30	50	KHEA	in-vitro
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	257361261	UOYVQDADFDNDIO-UVXKJCBWSA-N	593.677	3.897	30	50	KHEA	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@@H]12	1772491740	FDZGGUZEWBKPAY-KOWQEBFJSA-N	574.711	3.578	30	50	KHEA	
O=C1C(I)=CC(I)=C/C1=C/Nn1c(-c2ccccn2)n[nH]c1=S	137930366	LZFPAILPGZRBLR-FPLPWBNLSA-N	549.135	3.651	30	50	KHEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	253506750	XBTXBBSBVZSQOF-ONJCLDSGSA-N	603.716	3.656	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(-c4n[nH]c(Cn5cncn5)n4)c3)C[C@H]1C)C2=O	888089908	OXTBUKNMKQKONO-LOKFHWFJSA-N	561.986	3.701	30	50	KHEA	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)c(OC)c4)c(=O)n32)cc1	408857683	PIPPUNWBMYETCK-FCYPAOMHSA-N	534.634	3.770	30	50	KHEA	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	68704933	CSSBLGFIJWFQNH-SSBOKUKZSA-N	622.696	3.503	30	50	KHEA	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97946371	UQAHTGWUMKWOJA-IECPXTFPSA-N	609.660	3.903	30	50	KHEA	
C=CCOc1cn(-c2ccccc2)nc1C(=O)N1CC[C@@H](NC(=O)[C@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)C1	1875294812	NRQABEGJXCYOJG-YKGWIAGDSA-N	549.672	3.971	30	50	KHEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	253506021	PSXPTXQXVDVMMZ-BNXSHPQQSA-N	660.764	3.703	30	50	KHEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCN=[N+]=[N-]	1501017414	XAHHWMVRWITDCA-VNCKIXSRSA-N	600.798	3.777	30	50	KHEA	
COc1cc([C@H](CC(=O)NCc2nc(C)no2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596553	YXESCFKGRBDEDY-FSCNSMQBSA-N	628.034	3.988	30	50	KHEA	biogenic
CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	253502353	CKUPKSMEYGZKGK-LLKBEQAISA-N	559.700	3.757	30	50	KHEA	
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	3977777	ILKJAFIWWBXGDU-MOGDOJJUSA-N	502.579	3.524	30	50	KHEA	biogenic,fda
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O	20190930	ARYKETISLVXUSG-OTPBECDQSA-N	511.596	3.702	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	250757365	MTSSSIQPVBHNCJ-UUOBJEEPSA-N	515.562	3.666	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253501830	KGVHXRBFRXAPHI-RLUBSLOCSA-N	555.716	3.560	30	50	KHEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	150439535	JXEBNZCYFCQFPT-DLBLZJNESA-N	646.503	3.985	30	50	KHEA	
Cc1csc(-c2cccc(S(=O)(=O)NC(=O)c3cn(CCC#N)nc3-c3ccc([N+](=O)[O-])cc3)c2)n1	1875353078	IZCAIWHJIYHICE-UHFFFAOYSA-N	522.568	3.923	30	50	KHEA	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2918544	MLVCMEMTTLSKFF-ZDQFFALBSA-N	504.608	3.680	30	50	KHEA	
N#Cc1ccccc1-c1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1	2325893540	COQLQAZGJHRQTL-SSEXGKCCSA-N	556.622	3.890	30	50	KHEA	
C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	59706182	UYNXXXRGUKEKBB-IZBTWGKQSA-N	613.486	3.863	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@@H]2O	253501692	VYRFMNAIRGMYOQ-BHSOXUGPSA-N	569.655	3.894	30	50	KHEA	
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC	87529240	TWOCGGYLNFTSJO-MOPGFXCFSA-N	511.549	3.708	30	50	KHEA	in-vitro
CN/N=C(\C(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	104162131	ZXGMRQJXRKBTQE-WUBIRZFMSA-N	511.804	3.742	30	50	KHEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	2863451	UILMOWIFFRTCFM-NSYGIPOTSA-N	503.521	3.939	30	50	KHEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OCC(N)=O	218107811	QHENEZUINMEARA-NVIPHDJISA-N	531.517	3.634	30	50	KHEA	biogenic
CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O	250757363	MTSSSIQPVBHNCJ-POKBNWGFSA-N	515.562	3.666	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc2c(c1)n(C)c(=O)n2C	888089132	KHIGRQHXEXPAFZ-NDRZWUATSA-N	585.009	3.629	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531179	NZHZHIOPSSXRFD-UFKHYMGPSA-N	771.972	3.532	30	50	KHEA	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1	1469799	PTPUIOSNPCLOLL-JOCHJYFZSA-N	511.987	3.764	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	253498773	SQFPENBTEPXXCZ-QQBGIMTGSA-N	637.814	3.894	30	50	KHEA	biogenic
C=CCN(CCC(=O)N1CCC[C@@]2(NC(=O)c3ccccc3S(=O)(=O)N(C)CC=C)CCC[C@H]12)C(=O)OC(C)(C)C	1875293762	BETSIYUVNUZUPL-QCDSWUKFSA-N	588.771	3.950	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O	253506328	SQFPENBTEPXXCZ-NMQQZDDDSA-N	637.814	3.894	30	50	KHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	217777134	AQYVJDQVIOGFAB-MERTWQSDSA-N	501.491	3.625	30	50	KHEA	biogenic
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1I	4372598	ATJQTXMRNNGHPY-HYARGMPZSA-N	506.321	3.823	30	50	KHEA	
CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1	195791972	YNMFBRCADCCVMY-UHFFFAOYSA-N	813.855	3.949	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	1772492186	QAIUZRCRFCOFHM-GCQKSZGTSA-N	653.813	3.599	30	50	KHEA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Cl)cc1	102308705	IVIZRGAYSIBPFY-AKRNDRGTSA-N	524.002	3.960	30	50	KHEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2)ccc1F	1875294476	SSJMYISSWQCTCO-NBGIEHNGSA-N	543.661	3.639	30	50	KHEA	
O=C(C[N+]1(C[C@H](O)COc2ccc(Br)cc2Br)CCOCC1)Nc1ccc(F)cc1	1875390558	OIRKQLFLZUVOOM-SFHVURJKSA-O	547.239	3.576	30	50	KHEA	
Oc1c(I)cc(I)cc1/C=N/n1c(S)nnc1COc1ccccc1	100852838	OTPVPMLXUGYVCL-UFWORHAWSA-N	578.173	3.943	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)ccc2OC)cc1	253470518	ASQDEVWQZTYQLK-SANMLTNESA-N	566.632	3.571	30	50	KHEA	
C=CCOC[C@@]1(C(=O)NC[C@H](NC(=O)C2(CC=C)CCOCC2)C(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	1875295215	UEXVSNXRWPLREE-PZGXJGMVSA-N	535.726	3.836	30	50	KHEA	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1	118795962	KTBSXLIQKWEBRB-UHFFFAOYSA-N	553.524	3.604	30	50	KHEA	investigational
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253502036	YSERMVLNNCPEPQ-YJJHZMJISA-N	732.891	3.781	30	50	KHEA	
C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128763	FAOUJYZUIMAFLS-OQKWZONESA-N	533.679	3.725	30	50	KHEA	
CC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O[C@H]2CCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@@H]1C	257359224	ZBHWFYTYHOZURV-UVJOXHDJSA-N	697.863	3.676	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCCNc2ncccn2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595877	JEBFZOOYCAQXRD-SONBXYILSA-N	653.088	3.999	30	50	KHEA	biogenic
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@H]4CCS(=O)(=O)C4)c3O)C(=NC[C@H](O)c3ccccc3)N=C12	2082929061	SWDRLFXZBZQJIN-HKUYNNGSSA-N	556.691	3.574	30	50	KHEA	
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)CCC(=O)NCC1CCCCC1	253501725	CNOMDEXAFZBSGL-JZAWWUGUSA-N	557.728	3.809	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	8892450	UFXHSRDYGJWIQE-YFNKSVMNSA-N	509.562	3.829	30	50	KHEA	
CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H]3[C@H]([C@@H](C(=O)OCC(C)(C)OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]2C1=O)C31OCC(C)(C)CO1	164569078	KBNVYPHWGIPFLA-PHIRXITISA-N	676.672	3.618	30	50	KHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8779432	QPMUTWFJNVKUAO-QFIPXVFZSA-N	515.404	3.758	30	50	KHEA	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O	253486975	BTVYFIMKUHNOBZ-WGOYDVRDSA-N	695.762	3.630	30	50	KHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	20057713	YIXFKINCODXFFH-VWLOTQADSA-N	523.586	3.991	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	1772492338	FIAPYSZTDXLPJR-OSUJFPPTSA-N	536.669	3.853	30	50	KHEA	
CC1=CN2C(=O)C(=C\c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N\CCCOC(C)C)N=C2C=C1	334158468	PSWBYQAHMVPKKT-WQSPDCSLSA-N	536.701	3.656	30	50	KHEA	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	169711114	UFWOLUGMQPOSNH-JWQLPDFJSA-N	502.567	3.678	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	256447455	NZHZHIOPSSXRFD-DVWCKXMJSA-N	771.972	3.532	30	50	KHEA	
CCSCCOC(=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	20190396	PVEXLLVMEXDXRJ-OTPBECDQSA-N	533.643	3.622	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	20191997	LSAFJDIZBQLJHX-QFIPXVFZSA-N	518.994	3.904	30	50	KHEA	
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	102299936	WOHJVCSRUYMERW-QJJZFVNASA-N	519.197	3.618	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O	253503499	QAIUZRCRFCOFHM-TWHNQHSLSA-N	653.813	3.599	30	50	KHEA	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@]5(C)[C@H](C(C)=O)CC[C@@]56O[C@@]46CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	1857787709	DAXMBTMYJCYTRG-NVEDVTMISA-N	780.949	3.631	30	50	KHEA	
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533978	VPBDKCJWEFIYJT-DIQKOTAESA-N	587.758	3.906	30	50	KHEA	biogenic
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20131403	JTJOENLNTQHRKC-SANMLTNESA-N	524.614	3.712	30	50	KHEA	
C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O	253770590	GLYDSECXZWCLMS-UONDKBMISA-N	779.836	3.850	30	50	KHEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	20190416	XQSQEUYGDKJYJS-UPNLOYSTSA-N	503.617	3.613	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253504239	WCZQHCTZWXAWQV-VRUXVUMLSA-N	747.886	3.547	30	50	KHEA	biogenic
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC	10035007	NNVUSMNBJXSNKH-RTWAWAEBSA-N	522.652	3.770	30	50	KHEA	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)O)c1ccccc1	253504318	BLTRAGANRRZXTM-OTJRGUJISA-N	722.876	3.628	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)=C(O)C1=O)c1coc2ccc(OC)cc2c1=O	217957933	UVCIPXJFZHKDFK-QZTJIDSGSA-N	660.584	3.686	30	50	KHEA	biogenic
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)cc1	97962746	XODTVUVUJXHXBI-OGRZUZBBSA-N	556.596	3.785	30	50	KHEA	
CC(=O)OCC(=O)[C@@]1(OC(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](OC(C)=O)C[C@@]21C	253533903	STOWYJGBGWNMTK-RWUJJKHBSA-N	500.588	3.516	30	50	KHEA	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	6645203	ZJJOGECJZYSJAF-YBEGLDIGSA-N	534.306	3.540	30	50	KHEA	
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@H](C)CCC[C@@H](C)C=C(C)[C@@H]1OC(=N)O	1775953730	JKUNSLJZECWBAZ-PXAIKMJOSA-N	514.619	3.878	30	50	KHEA	
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)CCC(=O)NCCc1c[nH]c2ccccc12	254878123	YFPKYHHHAXMGJY-ZTTOGYBTSA-N	604.744	3.953	30	50	KHEA	
COc1ccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	253502794	XSSDYVBLIAUMQJ-HJBOUVSWSA-N	553.696	3.988	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(Cn5cncn5)n4)cc3)C[C@H]1C)C2=O	888089243	QNFHPTQHXMPSHB-LOKFHWFJSA-N	561.986	3.701	30	50	KHEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCC	261519785	KNWHKVBHCLQVFX-HLWSFABSSA-N	806.088	3.651	30	50	KHEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)c1OC	217963863	UZUTXDXYEVIRDC-VLZFXTDASA-N	512.518	3.951	30	50	KHEA	biogenic
O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)o2)cc1	13152426	BLVWNWPRWFIJHT-WPWMEQJKSA-N	500.519	3.935	30	50	KHEA	
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)NC4=C3C(=O)[C@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@@H](C)C4)cc2c1	888088517	DILOWULTTWQWJS-KNJHWJLJSA-N	564.978	3.688	30	50	KHEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NNC(N)=S)C(=O)C(O)=C3C(C)C)/C(=C/NNC(N)=S)C(=O)C(O)=C2C(C)C	150478338	CKQIZCVFSXMOME-XFQWXJFMSA-N	664.810	3.755	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C(O)C1=O)c1cc(OC)c(OC)cc1OC	217986761	HVDKRQXKVIRKEH-ROUUACIJSA-N	644.626	3.508	30	50	KHEA	biogenic
C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](C)[C@@H](NC(=O)C2(CC=C)CCOCC2)c2ccccc2)ccc1F	1875294474	SSJMYISSWQCTCO-CJFMBICVSA-N	543.661	3.639	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1C	9357383	FTGNXDVCXQUWLM-JOCHJYFZSA-N	515.404	3.677	30	50	KHEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cc(Br)ccc3F)c2=O)=C(C#N)[C@H]1c1cc(Br)ccc1F	33355079	XIUJCAPJYYATRR-JSAJWXMXSA-N	623.273	3.704	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1	253470517	ASQDEVWQZTYQLK-AREMUKBSSA-N	566.632	3.571	30	50	KHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	97969142	MXJHABNXTLFXDR-OAQYLSRUSA-N	540.469	3.774	30	50	KHEA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(CC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(=O)CCOC(=O)C[C@H](S)OC(=O)O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O	1776111236	HVTKQWFEWLSPCA-JQZNKABCSA-N	952.167	3.622	30	50	KHEA	
C=CCN(CCC(=O)N1CCC[C@]2(NC(=O)c3ccccc3S(=O)(=O)N(C)CC=C)CCC[C@@H]12)C(=O)OC(C)(C)C	1875293761	BETSIYUVNUZUPL-FYBSXPHGSA-N	588.771	3.950	30	50	KHEA	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cnn1-c1ccccc1	8833907	JCEDGEYDWYTNIU-MHZLTWQESA-N	530.625	3.878	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	2080796770	VTRDANCBYRZCRZ-VFJSLYLXSA-N	801.998	3.506	30	50	KHEA	
COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C	255218194	HPSVQEWDZSDXRG-ZMMZJDKESA-N	648.878	3.934	30	50	KHEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H](NC(=O)[C@@H]3CCO[C@H]3C=C)C2)c1	1875294671	MPGTWBMYBBWEGQ-QNIAMRLHSA-N	544.073	3.643	30	50	KHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	5927692	ZQNUUDBZBKFBLG-AREMUKBSSA-N	506.599	3.869	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC=C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	33633146	MOMPRYTYPDCYRK-QXHVWWCLSA-N	502.592	3.538	30	50	KHEA	
CC[C@]1(C)O[C@@H]2C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@H](C)[C@H]2O1	253498894	AREVVFYJJNACSQ-KOWGEUJRSA-N	588.738	3.968	30	50	KHEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OCC(=O)O)cc1	888089437	CWUGNMKPZQTENQ-HNWGMOHISA-N	574.966	3.902	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443144	XENCZPMYDGMNTA-GVCWYFOZSA-N	737.224	3.832	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3nc(C)cs3)C(=O)C[C@H]1C)C2=O	1848443483	VXMKGYMRKKZBBN-VEPYHCRVSA-N	504.992	3.720	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O	250756447	LCMHOYGXUSEPPY-UQLZRHAVSA-N	515.562	3.666	30	50	KHEA	
CCCC[C@H](NC(=O)[C@@H](C)NC(=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(=O)O	253501691	UHPBLLBHBKEUSD-UENPXXDTSA-N	545.721	3.947	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(-c4n[nH]c(Cn5cncn5)n4)c3)C[C@@H]1C)C2=O	888089909	OXTBUKNMKQKONO-PGGUUEOZSA-N	561.986	3.701	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@H](Cc3ccccc3)c3nc[nH]n3)C[C@H]1C)C2=O	888089829	KIUPUDIZMAXREF-HNYKXUSYSA-N	508.962	3.856	30	50	KHEA	
Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)c2)cc1	1218547	TXJBEAFMZKLGJI-QFIPXVFZSA-N	505.530	3.777	30	50	KHEA	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1OC	2969799	ZVWFQSSXHRXBRN-OVCLIPMQSA-N	500.261	3.885	30	50	KHEA	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41	96086358	GCMGJWLOGKSUGX-RBKCHLQLSA-N	660.845	3.710	30	50	KHEA	biogenic,in-vitro
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150663612	ITXYVYHAEBCKRG-OTJWULCMSA-N	682.791	3.742	30	50	KHEA	
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253498163	CIWBQSYVNNPZIQ-DFHZOSMLSA-N	504.595	3.818	30	50	KHEA	
CC1=CC=CN2C(=O)C(=C/c3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)/C(=N/C[C@H](O)c3ccccc3)N=C12	334158141	SWDRLFXZBZQJIN-WWOUVCNNSA-N	556.691	3.574	30	50	KHEA	
CC(C)(CNC(=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@@H](O)C(=O)O	1772492550	AFJXYTWZLFQIML-ULBUNJPGSA-N	504.668	3.661	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442627	CJPPNMIORYQRGB-SSKHGBCQSA-N	741.150	3.942	30	50	KHEA	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	8833943	DPKRJAUKVLEUPH-RUZDIDTESA-N	508.571	3.505	30	50	KHEA	
C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1ccc(OC)c(I)c1	59620392	WOYNXICHQPIECF-QGZVFWFLSA-N	534.485	3.909	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	9260537	UFUZYYHWNQDQRQ-UHFFFAOYSA-N	500.968	3.995	30	50	KHEA	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@H]21	1772491742	FDZGGUZEWBKPAY-YZEGVCEXSA-N	574.711	3.578	30	50	KHEA	
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC	10035005	NNVUSMNBJXSNKH-LEWJYISDSA-N	522.652	3.770	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	9260414	WCJIIUOKYLYKOF-UHFFFAOYSA-N	501.996	3.796	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)C[C@H]1C)C2=O	888090030	WXPHCVGGJLMCEI-RTOCVZMUSA-N	551.983	3.833	30	50	KHEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](CNC(=O)[C@@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C2CC2)ccc1F	1776004452	KRDSCYHDRKCNGI-NGQVCNFZSA-N	606.761	3.898	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nc2sc(C)c(C)c2c1=O	1896093	BGCPTODAXGLKGS-UHFFFAOYSA-N	501.586	3.565	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O	253503493	QAIUZRCRFCOFHM-GRVPDXKNSA-N	653.813	3.599	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492174	MAMQACNXCBNHTD-HGXQBSNOSA-N	502.652	3.867	30	50	KHEA	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	14009368	BCFCHNKHVCPDCD-VCHYOVAHSA-N	500.349	3.862	30	50	KHEA	
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1	42804888	PFRKTXMXGDERHT-UCDUEDMDSA-N	598.822	3.646	30	50	KHEA	in-vitro
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	102299938	WOHJVCSRUYMERW-PTWUNYSCSA-N	519.197	3.618	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O	253506332	SQFPENBTEPXXCZ-WMIOXNOXSA-N	637.814	3.894	30	50	KHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19857955	JYEVLAIIFGOVMB-KBJGYGKASA-N	527.595	3.708	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595810	BQJHBNVWIOTALY-CZWXLLGISA-N	708.120	3.834	30	50	KHEA	biogenic
N#Cc1c(CCCNC(=O)[C@H](Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N	2325878666	XYXPEIVRULNZDN-PGRDOPGGSA-N	588.503	3.570	30	50	KHEA	
COC1=C[C@@H](c2ccccc2)C2(C(=O)C(OC)=C(OC)C2=O)[C@@H](c2ccccc2)[C@@H]1C(OC)=C1C(=O)C(OC)=C(OC)C1=O	215464627	LCIXMPUYUMOMIA-FJIJXJHWSA-N	600.620	3.913	30	50	KHEA	biogenic
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C	252441118	GXNNYSDWRVKVJY-DKSZNVPMSA-N	520.707	3.652	30	50	KHEA	
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O	253533548	NDTASAZCTGYCNE-NLEOKUAPSA-N	534.719	3.964	30	50	KHEA	biogenic
C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](CNC(=O)[C@@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C2CC2)ccc1F	1776004450	KRDSCYHDRKCNGI-HLADLETHSA-N	606.761	3.898	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8859531	CLIHMWRHRLIBIY-QFIPXVFZSA-N	515.950	3.557	30	50	KHEA	
COc1ccc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc1[N+](=O)[O-]	245326053	ISAXJQFCGSJVSY-SANMLTNESA-N	529.574	3.903	30	50	KHEA	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@@H]21	1772491739	FDZGGUZEWBKPAY-DFSNEUDCSA-N	574.711	3.578	30	50	KHEA	
COc1cc([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596555	ZLJIJBQPTOYVFR-UJNPYMHOSA-N	812.294	3.707	30	50	KHEA	biogenic
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](CSCc3ccccc3)C(=O)OC)nc21	12417361	UBAZGQVDWHZDQN-LJQANCHMSA-N	507.641	3.849	30	50	KHEA	
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@@H](C)C4)cc2c1	888088519	DILOWULTTWQWJS-YUFRGRATSA-N	564.978	3.688	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	1772492340	FIAPYSZTDXLPJR-UMTDCYFWSA-N	536.669	3.853	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCNC(C)=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442851	LPTOVVTZUWLDNJ-YTGAJVGGSA-N	661.104	3.544	30	50	KHEA	
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C	4212945	WYQPLTPSGFELIB-JTQPXKBDSA-N	508.558	3.520	30	50	KHEA	biogenic,fda
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	20190928	ARYKETISLVXUSG-UPNLOYSTSA-N	511.596	3.702	30	50	KHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	252346952	MAMQACNXCBNHTD-VMLJMXFZSA-N	502.652	3.867	30	50	KHEA	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	257361269	VPBDKCJWEFIYJT-DZNXNEKMSA-N	587.758	3.906	30	50	KHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2120192	TXOWNJLWVBTDPC-SJJVXOANSA-N	513.619	3.948	30	50	KHEA	
Oc1c(I)cc(I)cc1/C=N/n1c(-c2ccco2)n[nH]c1=S	97966943	GPJIJPNYYVBQKI-OMCISZLKSA-N	538.108	3.998	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150663625	SIBXQXGEXAHLGP-XPLNXOJDSA-N	682.791	3.742	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	19958247	CGVSRHFGKBDKAJ-HXUWFJFHSA-N	519.392	3.615	30	50	KHEA	
C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)CCC(=O)O)[C@@]2(C)COC(=O)CCC(=O)O)[C@@H]1/C=C/C1=CCOC1=O	43742899	YTHKMAIVPFVDNU-AVRILHOKSA-N	532.586	3.599	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	100659213	MCIYOWPKJANFDO-PMACEKPBSA-N	525.645	3.792	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O	250764834	YSIDUMNRQVCWGI-APHNYLTJSA-N	515.562	3.666	30	50	KHEA	
COc1ccc(C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)C(=O)O)cc1	253505046	HVIBYUDKRWRRHK-DVKWLYFPSA-N	623.743	3.963	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533987	VYRFMNAIRGMYOQ-DSFGTAKCSA-N	569.655	3.894	30	50	KHEA	biogenic
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccc(Cl)cc1	5295058	WMTJWAUSUMBFLN-ZRGSRPPYSA-N	501.772	3.724	30	50	KHEA	
Cc1c(NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	716103	QADTYDKLMHGHFH-UHFFFAOYSA-N	500.580	3.782	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]4[C@H]3[C@@H]6[C@@H]52)cc1	248032834	QYMXRSPBZWPUFR-LSDIZMSASA-N	500.638	3.644	30	50	KHEA	
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253503830	AGIOKVHYHRLAPU-NPVOXRKZSA-N	668.740	3.656	30	50	KHEA	
COC(=O)[C@H](Cc1cnc[nH]1)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	1772491818	UCEHSTVERPUINM-IUUZRRFASA-N	539.673	3.834	30	50	KHEA	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1C	101143493	LREDGTQGMNXJHO-ADNQPUJWSA-N	590.716	3.692	30	50	KHEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@H](NC(=O)[C@@H]3CCO[C@H]3C=C)C2)c1	1875294672	MPGTWBMYBBWEGQ-SWHJIRTISA-N	544.073	3.643	30	50	KHEA	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	33357350	CSSBLGFIJWFQNH-YTCPBCGMSA-N	622.696	3.503	30	50	KHEA	biogenic
Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccccc1)C(S(=O)(=O)O)=C2	1772769396	JMGOORYWTOXUQE-OBWOFCCJSA-N	572.537	3.732	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2080777646	YSERMVLNNCPEPQ-CIRKYCEJSA-N	732.891	3.781	30	50	KHEA	
COc1ccc(C(=O)NCCN(C(=O)CSc2ccccc2)[C@@H](C(=O)NC2CCC2)c2ccc(C#N)o2)cc1	2325823390	QSJXABRTIVIXBF-HHHXNRCGSA-N	546.649	3.921	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O	1772492228	BJRRFTKAVGEEBA-FNFGBAPKSA-N	545.673	3.513	30	50	KHEA	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OC	16156410	ILUBQGACBGEPMQ-OQLLNIDSSA-N	500.261	3.885	30	50	KHEA	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc2C3=NO)C1	142839650	GAPRVZKWPDRAJA-FGYAAKKASA-N	588.752	3.786	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nc2sc(C)c(C)c2c1=O	1896122	XJXIGLAMSQHIJZ-UHFFFAOYSA-N	521.642	3.935	30	50	KHEA	
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	8830561	IXFPJGBNCFXKPI-IRGPPDDXSA-N	650.762	3.928	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccco1	8846627	CFOHSHSAARGLJW-UHFFFAOYSA-N	514.589	3.861	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(Cn5cncn5)n4)cc3)C[C@@H]1C)C2=O	888089245	QNFHPTQHXMPSHB-PWFNWSNSSA-N	561.986	3.701	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O	1772492230	BJRRFTKAVGEEBA-NBRCEIAVSA-N	545.673	3.513	30	50	KHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	2949292	OULRLCASCCMWBX-LPYMAVHISA-N	554.400	3.746	30	50	KHEA	
CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1cc(Br)cs1	3619661	CIKRGOROFDLZGK-LJQANCHMSA-N	552.472	3.502	30	50	KHEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	252679416	MAMQACNXCBNHTD-PVWLPYKKSA-N	502.652	3.867	30	50	KHEA	biogenic
CCCC[C@@H](C)/C=C(C)/C=C(/C)C(=O)NC1=C[C@@](O)(/C=C/C=C\C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O	100016754	TWWQHCKLTXDWBD-CZOHXORFSA-N	550.652	3.704	30	50	KHEA	in-vitro
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)CCC(=O)NCC1CCCCC1	253487010	CPWQPDILTSXIIH-FUBOQHQZSA-N	555.712	3.585	30	50	KHEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	253506024	PSXPTXQXVDVMMZ-XQULEEFZSA-N	660.764	3.703	30	50	KHEA	
CC[C@H](C)[C@H](NC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(N)=O	823491194	QBBSYFYIOHXAKY-MYBRZJPFSA-N	645.105	3.996	30	50	KHEA	biogenic
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	2855206	PSAKHHHGWQXMNJ-MHWRWJLKSA-N	518.307	3.839	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	35877275	SNQPUVQCUCCBCB-JEWAVWJGSA-N	503.617	3.613	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1ccnc1	253499219	YSGDYEWVBINIQR-SNYCKUCKSA-N	553.700	3.545	30	50	KHEA	biogenic
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)CCC(=O)NCCc1c[nH]c2ccccc12	254878120	YFPKYHHHAXMGJY-HTKMGLNESA-N	604.744	3.953	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)O)c1ccccc1	253504343	BLTRAGANRRZXTM-YUURYABSSA-N	722.876	3.628	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(CO)c1	888089551	MXNYFTHSTXEDEE-HNWGMOHISA-N	560.983	3.940	30	50	KHEA	
CCOC(=O)c1[nH]c(/C=C\C(=O)/C=C\c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C	25781733	FCKVOOBPQIHRFR-XSYHWHKQSA-N	528.558	3.962	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OCC(=O)O)cc1	888089438	CWUGNMKPZQTENQ-JAMXKSRMSA-N	574.966	3.902	30	50	KHEA	
C#CCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OCC	13913956	LEALVUGYWGHWAY-JOCHJYFZSA-N	514.445	3.969	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCc2noc(C3CN(C(C)=O)C3)n2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596485	WSBUWMKHJAWIEL-UOWSBQNNSA-N	711.124	3.625	30	50	KHEA	biogenic
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)[C@H]2C1=O	252428191	TUMAUVZWNBAIHN-BJLQDIEVSA-N	567.911	3.779	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253499575	KADKQPNGPQFIBZ-ZDHQCDGYSA-N	500.636	3.573	30	50	KHEA	biogenic
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253522751	PUFHOZFBIZFLDO-GLRCMAHZSA-N	599.721	3.877	30	50	KHEA	
COCc1nc([C@H](N/C(C)=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccccc2)n[nH]1	1857526421	GCIQJVYXPAGHQY-URDGIZESSA-N	581.025	3.767	30	50	KHEA	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@]5(C)[C@H](C(C)=O)CC[C@@]56O[C@@]46CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	1857787706	DAXMBTMYJCYTRG-DUIHQGCDSA-N	780.949	3.631	30	50	KHEA	
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533545	NDTASAZCTGYCNE-COMDTVPXSA-N	534.719	3.964	30	50	KHEA	biogenic
CCOC(=O)NC(Nc1ncn(C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	73370877	SZSPUNYSEQSZTI-UHFFFAOYSA-N	558.280	3.781	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	1772492089	SQFPENBTEPXXCZ-UIZAOFNCSA-N	637.814	3.894	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	253502192	IEGANGRNVGDASB-JLWACNLVSA-N	555.693	3.699	30	50	KHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20102552	CHCKMEBYCIRHQT-AREMUKBSSA-N	524.614	3.712	30	50	KHEA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	196555027	MPNMHFPNHIKNOA-XXDTVXIHSA-N	590.672	3.637	30	50	KHEA	
CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1	33353478	ULTGCQWKOSKWFU-IYVASWNSSA-N	535.666	3.696	30	50	KHEA	
COc1ccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	118920392	XSSDYVBLIAUMQJ-CEROAGAQSA-N	553.696	3.988	30	50	KHEA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531199	VTRDANCBYRZCRZ-JPRXDYOYSA-N	801.998	3.506	30	50	KHEA	biogenic
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@@]43C)c2c1	254396176	IDYPHOUSCUFIAJ-ABOAIXJNSA-N	678.779	3.660	30	50	KHEA	
C=CCOC[C@@]1(C(=O)N(CC)CCNC(=O)C2(CC=C)CCCCC2)CN(C(=O)OC(C)(C)C)CCO1	1875295093	QNYPGLDRKLXZFE-MUUNZHRXSA-N	521.699	3.686	30	50	KHEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	9260965	KSJDGAPQAOXUSZ-UHFFFAOYSA-N	507.616	3.999	30	50	KHEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)c1ccccc1	253503616	RYCRVRSGYQZCDH-MNPWORHGSA-N	565.707	3.990	30	50	KHEA	
O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc2N1CN1CCCCC1	15636276	BBRZPDWAKAUGDM-NMWGTECJSA-N	503.313	3.872	30	50	KHEA	
COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1	16361932	JFQDAAZJNXJTGP-LJQANCHMSA-N	501.337	3.635	30	50	KHEA	
N#Cc1cc(Cc2ccc(NC(=O)c3sc4nc(N)c(C#N)cc4c3N)c(C#N)c2)ccc1NC(=O)Cc1nc(N)c(C#N)cc1C#N	150354840	CUTMPQBBXSXOCF-UHFFFAOYSA-N	648.672	3.821	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596558	ZLJIJBQPTOYVFR-WKXJMPDVSA-N	812.294	3.707	30	50	KHEA	biogenic
N#Cc1c(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2	713064	SYYNFUBSRUAKGO-UHFFFAOYSA-N	510.435	3.534	30	50	KHEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@H](O)CO	97944289	SJLAFUFWXUJDDR-SZBGTGROSA-N	504.705	3.675	30	50	KHEA	
CC1(C)C[C@@H](/N=C\[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	252679524	NRDPILNQZQLTHU-XPHRFUPQSA-N	515.691	3.728	30	50	KHEA	biogenic
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1	253502575	LNGKSZJQAFXXSV-MIGPTFJFSA-N	553.696	3.988	30	50	KHEA	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089095	HPDKBPXHXBGCAY-LHADWXSSSA-N	523.670	3.718	30	50	KHEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2080777650	YSERMVLNNCPEPQ-FIUBPMNOSA-N	732.891	3.781	30	50	KHEA	
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@H]4CCS(=O)(=O)C4)c3O)C(=NCCCOC(C)C)N=C12	2082927021	LJPVYQJIACSNID-INIZCTEOSA-N	536.701	3.656	30	50	KHEA	
CCCC[C@H](CC)C/N=C(N)\N=C(\N)NCCCCCCNC(=N)N/C(N)=N/C[C@H](CC)CCCC	38144598	LFVVNPBBFUSSHL-SZPZYZBQSA-N	508.804	3.627	30	50	KHEA	biogenic,world
NN/C=N/CCC[C@H](NC(=O)CC1(CC(=O)N2CCN([C@@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	1775953631	MYLQNAMKLQZBKP-XKKDUZJHSA-N	896.066	3.503	30	50	KHEA	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(S(=O)(=O)c5ccccc5)CC4)o3)o2)cc1	2050024913	HLZWMNQGZBTDMK-UHFFFAOYSA-N	520.567	3.905	30	50	KHEA	
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	252679485	NDTASAZCTGYCNE-OBLILIMXSA-N	534.719	3.964	30	50	KHEA	biogenic
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC(=C)C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5	169730967	AGIFRXHGBVIAHE-RDFHOZOPSA-N	664.803	3.665	30	50	KHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	6143973	ZRAQBAFDBKTICO-QFIPXVFZSA-N	515.404	3.758	30	50	KHEA	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc(OC)c1O	824567535	XATUHBAQIKHCTF-YLUJPBCVSA-N	611.991	3.716	30	50	KHEA	biogenic
CC[C@@H](C)[C@H](N/C(C)=C1\C(=O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	1848443439	RTYYALHJWQSNRV-BXOFTVFASA-N	666.171	3.935	30	50	KHEA	
C=C1CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	2084393517	YTHKMAIVPFVDNU-VNFCRORMSA-N	532.586	3.599	30	50	KHEA	
CO[C@H]1[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@@H](C)C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H]1OC	1529040334	PLTGBUPHJAKFMA-PYBNAMMBSA-N	558.672	3.748	30	50	KHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	9994444	OIUUSFJIZRSOMF-AREMUKBSSA-N	505.615	3.536	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	34856695	FALGEIBFCJKPKU-MMACOIQUSA-N	503.617	3.613	30	50	KHEA	
CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]5O[C@@H](CC(C)=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)O[C@@H]5C	2332925122	IWFOIUWPNYEUAI-ZTUJJSGSSA-N	512.599	3.707	30	50	KHEA	
CSCC[C@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)c1nc(C2CC2)no1	263585273	GYAQERDWVWOZLT-OYXFRKEWSA-N	539.610	3.913	30	50	KHEA	biogenic
COc1ccc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)cc1OC	253502796	XSSDYVBLIAUMQJ-LPJHEPFLSA-N	553.696	3.988	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC	20190670	SNQPUVQCUCCBCB-OTPBECDQSA-N	503.617	3.613	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	253498759	QAIUZRCRFCOFHM-VBDRTTRBSA-N	653.813	3.599	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O	257173088	CHCPHKIHFYDASB-PVMHAYIDSA-N	524.658	3.986	30	50	KHEA	
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)CCC(=O)NCC1CCCCC1	253504443	CPWQPDILTSXIIH-BXZIXODDSA-N	555.712	3.585	30	50	KHEA	biogenic
C=C(C)C(=O)OC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)COC(=O)C(=C)C)cc2)cc1	16347050	AMFGWXWBFGVCKG-PSWAGMNNSA-N	512.599	3.731	30	50	KHEA	biogenic,in-vitro
N#Cc1cc(Cc2ccc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)c(C#N)c2)ccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N	150354540	WDXHQJNAQPQMSK-UHFFFAOYSA-N	680.739	3.923	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253499572	KADKQPNGPQFIBZ-RQNZOAIJSA-N	500.636	3.573	30	50	KHEA	biogenic
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)CCC(=O)NCCc1ccc(F)cc1	254568707	DSGJHGLCXMRKCC-KDXRPZHVSA-N	583.697	3.611	30	50	KHEA	
COC(=O)[C@@H]1CCCN1C(=O)CON=C1C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1	253533322	HNVKQHIRCIHFPJ-QZGUZVRHSA-N	514.663	3.806	30	50	KHEA	biogenic
COCc1nc([C@H](NC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c2ccccc2)n[nH]1	888089970	RXAQHQSCZJYEJW-ZYMDBCAPSA-N	538.988	3.808	30	50	KHEA	
CC[C@@]1(C)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3CC[C@]4(C=O)[C@@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	253504095	AREVVFYJJNACSQ-GUUYQDCASA-N	588.738	3.968	30	50	KHEA	
C=CCOc1cc(Cl)c(CN2CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)CCC2)cc1OC	1704319411	VGSIYJZVLGVQJP-CUNXSJBXSA-N	615.171	3.599	30	50	KHEA	
COc1cc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	1108602	OXDLHELFSXISDD-SANMLTNESA-N	534.613	3.737	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	253504204	AQVJGPWPTUOMQP-KJFGXYKISA-N	581.706	3.912	30	50	KHEA	
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)CCC(=O)NCCC1=CCCCC1	257198908	LPBLSQCGWKWXOP-KDXRPZHVSA-N	567.723	3.895	30	50	KHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O	253506663	WRSJEUPOJZKNQH-MPWDZUCCSA-N	593.717	3.954	30	50	KHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)=C(O)C1=O)c1cc(OC)c(OC)c(OC)c1	218113228	LSMRJZDKSFFUAB-QZTJIDSGSA-N	644.626	3.508	30	50	KHEA	biogenic
COC(=O)CCC[C@H]1[C@H]2SC[C@@H](NC(=O)c3ccccc3)[C@H]2[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N\O	252320709	ORXPMDOIZUWPGF-QLLJJFCFSA-N	553.706	3.604	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253522722	OHPFWUCPFOYCAG-QHXPSMNISA-N	601.810	3.716	30	50	KHEA	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	16361077	ZKONXUMDEBSOSF-UHFFFAOYSA-N	514.007	3.955	30	50	KHEA	
COc1ccc(NS(=O)(=O)c2ccc(N/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3)cc2)nn1	4647332	UMLWCHRQUPXXBA-UHFFFAOYSA-N	537.623	3.842	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	97969516	MKDHUUOIFUMSHZ-AREMUKBSSA-N	554.640	3.719	30	50	KHEA	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	257493006	NISPVUDLMHQFRQ-WGEUDWAKSA-N	514.659	3.619	30	50	KHEA	biogenic
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H]1O	1857525811	NZHZHIOPSSXRFD-SQSIOLGSSA-N	771.972	3.532	30	50	KHEA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	2867243	HIXLRORMDJVBNI-AREMUKBSSA-N	563.598	3.953	30	50	KHEA	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4212137	CIWBQSYVNNPZIQ-XYWKZLDCSA-N	504.595	3.818	30	50	KHEA	biogenic,in-man
Cc1nc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(/C=C\c1ccc([N+](=O)[O-])cc1)=N/NC(N)=S	104194498	CPOULHLCMZUFJT-YIPLAUBASA-N	570.638	3.645	30	50	KHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253499574	KADKQPNGPQFIBZ-YCRSERBTSA-N	500.636	3.573	30	50	KHEA	biogenic
CSCC[C@@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)c1nc(C2CC2)no1	263585272	GYAQERDWVWOZLT-NNOWQLHHSA-N	539.610	3.913	30	50	KHEA	biogenic
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)C(=O)N=c2ccn(-c3ccc(C#N)cc3F)[nH]2)C[C@H]1c1ccc(Br)cc1	1875350887	DMAOTKUDOTVPJA-UGKGYDQZSA-N	597.445	3.873	30	50	KHEA	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O	2080944090	QAIUZRCRFCOFHM-UKDOPPEXSA-N	653.813	3.599	30	50	KHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	217604717	JYEVLAIIFGOVMB-UJUVCNOISA-N	527.595	3.708	30	50	KHEA	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8779452	QQLRPLJSPDLAOD-QHCPKHFHSA-N	531.005	3.666	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F	100678472	FQMCJMCAVRVJHX-JOCHJYFZSA-N	579.419	3.612	30	50	KHEA	
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	101137005	CCMZDLMLJYULRA-KDDYYSGWSA-N	560.646	3.664	30	50	KHEA	
N#Cc1cc2c(cc1NS(=O)(=O)c1cccc(S(=O)(=O)c3ccc(Br)cc3)c1)OCO2	1421130	KJTCKDSDJGZTOS-UHFFFAOYSA-N	521.370	3.683	30	50	KHEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OC(=O)c3ccccc3F)c1)C1=C(N2)c2ccccc2C1=O	18180285	TVQPVGVVZXKPDA-NRFANRHFSA-N	509.493	3.607	30	50	KHEA	
N#Cc1ccc(Cn2cnc3c(I)cc(I)cc3c2=O)cc1	100726456	LOKXGMKLJXQCET-UHFFFAOYSA-N	513.076	3.526	30	50	KHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c(OC)c1	253471750	YWBKMAJAVYRXAE-XMMPIXPASA-N	601.475	3.935	30	50	KHEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](CO)NC(=O)c1ccccc1	1063544	KRMCBDFIGJZIQL-SFHVURJKSA-N	501.406	3.665	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	253504205	AQVJGPWPTUOMQP-POLZDAHSSA-N	581.706	3.912	30	50	KHEA	
COCc1nc2ccc(N/C=C3/C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)cc2[nH]1	824475077	DMJHFUWSMAUKGC-IBFBWUQJSA-N	525.945	3.868	30	50	KHEA	biogenic
C#CCOc1c(I)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC	8407285	MAKXZPILOYHURO-ODLFYWEKSA-N	516.360	3.699	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	250756434	LCMHOYGXUSEPPY-QHPVWNCMSA-N	515.562	3.666	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253506908	YYLYQOFMNOOCCN-JMMRPTSVSA-N	587.710	3.938	30	50	KHEA	
Cn1c(=O)n(C)c2cc([C@H](CC(=O)O)c3c(O)ccc4c3O/C(=C\c3ccc5c(c3)OCCO5)C4=O)ccc21	263585349	HRJTVVOPJGDDMN-SSVUZXLWSA-N	528.517	3.577	30	50	KHEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	20190404	VNCYSQOIBUCSSL-NNIZRDCOSA-N	533.643	3.622	30	50	KHEA	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14	1772820494	TYQLALYCGAKSBE-KEAXFIOISA-N	508.611	3.810	30	50	KHEA	
COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O	26837368	OGRGWTXWAZBJKF-JXWJAAHMSA-N	688.770	3.802	30	50	KHEA	in-vitro
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O	2080944088	QAIUZRCRFCOFHM-JZFKTVFJSA-N	653.813	3.599	30	50	KHEA	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	253486976	BTVYFIMKUHNOBZ-ZPCZRCBXSA-N	695.762	3.630	30	50	KHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	6459119	USKPTAUGQAEVJB-LJQANCHMSA-N	537.506	3.700	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4occc(=O)c4c3)C(=O)C[C@H]1C)C2=O	824566687	AWVNYWUQTQURJX-JGBBYZOZSA-N	509.898	3.952	30	50	KHEA	biogenic
NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1	100554033	SEDWVQUODYOYPU-SLMZUGIISA-N	502.581	3.677	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O	8450376	OVWGQWLUGNHBHX-RUZDIDTESA-N	504.587	3.505	30	50	KHEA	
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1[C@@H]1O[C@H]1[C@@H](O)COc1cccc(C(F)(F)F)c1	64857898	BGPCWSPTSAFVAF-MBCUBKMDSA-N	516.553	3.639	30	50	KHEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	9672892	JKEPKARZWJKMED-VQUVXCFPSA-N	503.617	3.700	30	50	KHEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O	59821628	PDESTUDWFLPLCN-OMHSXHNCSA-N	562.538	3.776	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4n[nH]c(Cn5cncn5)n4)c3)C[C@@H]1C)C2=O	888089910	OXTBUKNMKQKONO-PWFNWSNSSA-N	561.986	3.701	30	50	KHEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(C(N)=O)(N3CCCCC3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226360	SUKAVJUWFWIQLH-FVYIIOOKSA-N	905.055	3.764	30	50	KHEA	
CC(C)(CNC(=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@@H](O)C(=O)O	1772492393	DJELLPCXWOFHAT-IGOGWPIKSA-N	517.663	3.798	30	50	KHEA	
CCCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	254711219	KMESBDBRGIBJDJ-AOCKBFAVSA-N	752.858	3.958	30	50	KHEA	biogenic
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1	26737461	LIOIGKLWXFXXEG-GSDHBNRESA-N	509.647	3.785	30	50	KHEA	
COCc1nc([C@@H](N/C(C)=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(OC)cc2)n[nH]1	1857526654	QTXAJKYEESKQEM-ABKARKBHSA-N	611.051	3.775	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150663613	ITXYVYHAEBCKRG-XPLNXOJDSA-N	682.791	3.742	30	50	KHEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1O	254515086	VTRDANCBYRZCRZ-IHPMEGFESA-N	801.998	3.506	30	50	KHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2084018480	HPDKBPXHXBGCAY-MWLIMSEXSA-N	523.670	3.718	30	50	KHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19857959	JYEVLAIIFGOVMB-UZQPLGKSSA-N	527.595	3.708	30	50	KHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)cc1OC	38150077	ZKHRGQBFSOKCNK-AREMUKBSSA-N	572.680	3.883	30	50	KHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257360777	GRBXJLPCVRSXPY-PWFQPIPESA-N	585.694	3.788	30	50	KHEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(I)c2)cc1	1060987	KGIHRFRZTXOUGD-UHFFFAOYSA-N	512.369	3.915	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1	253470674	ZGOSDMNWYLPCEK-DEOSSOPVSA-N	506.580	3.554	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	253498772	SQFPENBTEPXXCZ-PPWPKBIXSA-N	637.814	3.894	30	50	KHEA	biogenic
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253503814	AGIOKVHYHRLAPU-LTTWVAROSA-N	668.740	3.656	30	50	KHEA	
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@H]4CCS(=O)(=O)C4)c3O)C(=NC[C@@H](O)c3ccccc3)N=C12	2082929064	SWDRLFXZBZQJIN-PKOBYXMFSA-N	556.691	3.574	30	50	KHEA	
C#CCOc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	888089191	NVQPOLCDEBYJAD-UMQLDTHWSA-N	648.068	3.859	30	50	KHEA	
C#CCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OCC	13915425	NLRORTMDOACOSY-NRFANRHFSA-N	514.445	3.969	30	50	KHEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(OCc4ccccc4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	33618431	UHRIZVYOBAQEJL-UHBFCERESA-N	512.545	3.646	30	50	KHEA	
C=CCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)[C@@H](C)CC	252536354	IGHQVECGXCGRKN-NIIFMQKASA-N	537.657	3.992	30	50	KHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	9993615	WSWLANZWLSJGGY-SANMLTNESA-N	524.614	3.712	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	22803612	CBXDFTKALPWZJA-HHHXNRCGSA-N	513.594	3.971	30	50	KHEA	
CCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O	1501017100	HXBFDJRJMNBDQV-KWJAIPDCSA-N	963.919	3.839	30	50	KHEA	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)cc1	97962745	XODTVUVUJXHXBI-ASSGYOTOSA-N	556.596	3.785	30	50	KHEA	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253486973	BTVYFIMKUHNOBZ-LYKURHMBSA-N	695.762	3.630	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97957634	CEKVPKDFJNHKCJ-ORDRXGECSA-N	595.633	3.513	30	50	KHEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1	253471776	ZLEYMJIMRXHXKH-QHCPKHFHSA-N	571.449	3.926	30	50	KHEA	
CC(=O)O[C@H]1[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O[C@H]2CCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2OC(C)=O)[C@H](C)C[C@@]2(CO2)C(=O)[C@@H]1C	257359225	ZBHWFYTYHOZURV-ZTTOXKKGSA-N	697.863	3.676	30	50	KHEA	
CC1(C)C[C@H](/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	1772492454	NRDPILNQZQLTHU-RCPOIITCSA-N	515.691	3.728	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	250764840	YSIDUMNRQVCWGI-GDEKIVHMSA-N	515.562	3.666	30	50	KHEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	1772492087	SQFPENBTEPXXCZ-DUENPSACSA-N	637.814	3.894	30	50	KHEA	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](OC(C)=O)C[C@@]3(C)[C@]2(C(=O)COC(C)=O)O1	253501756	LXXJBYQKJRJLNP-GHGAVVIASA-N	514.615	3.858	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442626	CJPPNMIORYQRGB-LWBPZORWSA-N	741.150	3.942	30	50	KHEA	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	8892204	UFXHSRDYGJWIQE-OEMFJLHTSA-N	509.562	3.829	30	50	KHEA	
CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H]3[C@@H]([C@@H](C(=O)OCC(C)(C)OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]2C1=O)C31OCC(C)(C)CO1	164568832	KBNVYPHWGIPFLA-VZDRUALNSA-N	676.672	3.618	30	50	KHEA	
COC(=O)CCC[C@H]1[C@H]2SC[C@H](NC(=O)c3ccccc3)[C@H]2[C@@]2(NC(=O)c3ccccc3)CS[C@H]1/C2=N\O	222280506	ORXPMDOIZUWPGF-XBUMJFMISA-N	553.706	3.604	30	50	KHEA	
CN(C)c1cccc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(C(=O)c4cccc(C#N)c4)CC(=O)N[C@H]3C2)c1	2100534129	VCLAZCNWAKUOSN-IHLOFXLRSA-N	565.674	3.664	30	50	KHEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccc(Cl)cc2)cc1	33355371	OLIXGPGZYMFVRL-QHCPKHFHSA-N	532.062	3.655	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253501829	KGVHXRBFRXAPHI-HGNPWBJVSA-N	555.716	3.560	30	50	KHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1C	9357387	FTGNXDVCXQUWLM-QFIPXVFZSA-N	515.404	3.677	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257361273	VTRDANCBYRZCRZ-CBGQLGLBSA-N	801.998	3.506	30	50	KHEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](CNC(=O)[C@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C2CC2)ccc1F	1776004453	KRDSCYHDRKCNGI-QABMSTFYSA-N	606.761	3.898	30	50	KHEA	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1(CNC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)CCN(Cc2ccccc2)CC1	1875295467	ZBDHLGGAJHLTKM-GDLZYMKVSA-N	653.846	3.843	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O	250757366	MTSSSIQPVBHNCJ-XHKBSZINSA-N	515.562	3.666	30	50	KHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]21C	253498199	MAMQACNXCBNHTD-MIAFMOKHSA-N	502.652	3.867	30	50	KHEA	
CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](OC(=N)O)/C(C)=C/[C@H](C)[C@@H]1OC)C2=O	725237140	PLTGBUPHJAKFMA-AKHLCTHTSA-N	558.672	3.748	30	50	KHEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@@H](O)CO	169620174	JHSNLCCMZMGXLK-KKUQBAQOSA-N	506.721	3.899	30	50	KHEA	in-vitro
C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](CNC(=O)[C@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C2CC2)ccc1F	1776004443	KRDSCYHDRKCNGI-AYWVHJORSA-N	606.761	3.898	30	50	KHEA	
CC[C@@]1(C)O[C@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	253498903	AREVVFYJJNACSQ-VWYKNEFKSA-N	588.738	3.968	30	50	KHEA	biogenic
COc1cc([C@@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595902	KUHDVTYRRXYCMT-QDIOMIFJSA-N	720.131	3.800	30	50	KHEA	biogenic
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)CCC(=O)NCCc1c[nH]c2ccccc12	254878121	YFPKYHHHAXMGJY-TWQXLECUSA-N	604.744	3.953	30	50	KHEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1	253506844	YMUSWRDMHRSIMU-MOVXBXRDSA-N	563.691	3.766	30	50	KHEA	biogenic
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@@H]14	1772820495	TYQLALYCGAKSBE-MRVLSWIASA-N	508.611	3.810	30	50	KHEA	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14	1772820497	TYQLALYCGAKSBE-YGVMHBDXSA-N	508.611	3.810	30	50	KHEA	
Cn1c(=O)n(C)c2cc([C@@H](CC(=O)O)c3c(O)ccc4c3O/C(=C\c3ccc5c(c3)OCCO5)C4=O)ccc21	263585348	HRJTVVOPJGDDMN-HUTJOEHLSA-N	528.517	3.577	30	50	KHEA	biogenic
Cc1c2c(c(O)c3c(O)c(C(C)(C)C)cc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]1C2	101172927	OWBCFWBVZZWLFY-QXMWCXJESA-N	573.086	3.836	30	50	KHEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	1501016289	KNWHKVBHCLQVFX-ZZNQTJFHSA-N	806.088	3.651	30	50	KHEA	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531177	NZHZHIOPSSXRFD-KLHWUZTPSA-N	771.972	3.532	30	50	KHEA	biogenic
CC1=CC=CN2C(=O)C(=Cc3sc(=S)n([C@@H]4CCS(=O)(=O)C4)c3O)C(=NC[C@@H](O)c3ccccc3)N=C12	2082929062	SWDRLFXZBZQJIN-IEBWSBKVSA-N	556.691	3.574	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1	888088985	BALOCZADKVMOGB-LBHPNHFGSA-N	536.669	3.853	30	50	KHEA	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)CC1	2325874993	CVHANCGQKJXYSI-QFIPXVFZSA-N	577.597	3.622	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)C[C@@H]1C)C2=O	888090031	WXPHCVGGJLMCEI-RZIKWUGXSA-N	551.983	3.833	30	50	KHEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@H]2CCCO2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226255	MQJLPWFRJVAPSQ-GIEUCFMNSA-N	794.895	3.727	30	50	KHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)(C)C)cc1	38146800	LRUHTFWZHXBJBX-HHHXNRCGSA-N	583.751	3.925	30	50	KHEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1	669371030	QKOYKXTUNUZJPX-UHFFFAOYSA-N	956.199	3.649	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(OC)c(OC)c2OC)=C(O)C1=O)c1ccc(OC)c(OC)c1OC	218041273	CLSQQKOGAJOKEI-ROUUACIJSA-N	644.626	3.508	30	50	KHEA	biogenic
COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)c(OC)c1	20568928	DHHNVBILVQTVTF-YUMHPJSZSA-N	513.572	3.676	30	50	KHEA	
CCOC(=O)c1cc(C#N)c(SCC(=O)O[C@H](C(=O)Nc2cccc3ncccc23)C(C)C)nc1N	2325727201	QAKJEBKKUVGPOM-NRFANRHFSA-N	507.572	3.559	30	50	KHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	21487003	YMGGHUFYRQNLNK-AREMUKBSSA-N	507.631	3.760	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	33834457	XQSQEUYGDKJYJS-ZFGLAFRWSA-N	503.617	3.613	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443143	XENCZPMYDGMNTA-BSRFDTPUSA-N	737.224	3.832	30	50	KHEA	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O	253486974	BTVYFIMKUHNOBZ-VFRLSOIPSA-N	695.762	3.630	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](CO)NC(=O)c1ccccc1Cl	59612660	AVGINIRZTMTNGV-NRFANRHFSA-N	558.060	3.877	30	50	KHEA	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@@H](OC(C)=O)C[C@@]21C	253501853	LSAUHPWMVLZJFA-UNZKYKGLSA-N	565.457	3.788	30	50	KHEA	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=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(=O)O	253501688	UHPBLLBHBKEUSD-FPIDEKPHSA-N	545.721	3.947	30	50	KHEA	
CCOc1cc(/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC(=O)c1ccc(OC)cc1	32577084	NZWFXHZUOJUKNY-QQXSKIMKSA-N	514.556	3.643	30	50	KHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	33797492	VNCYSQOIBUCSSL-NZCIYTFRSA-N	533.643	3.622	30	50	KHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCNC(C)=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442852	LPTOVVTZUWLDNJ-ZPXMQZIZSA-N	661.104	3.544	30	50	KHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	9994285	OJJNHZGUJGVGMZ-SANMLTNESA-N	524.614	3.712	30	50	KHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	97969143	MXJHABNXTLFXDR-NRFANRHFSA-N	540.469	3.774	30	50	KHEA	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	253502187	IEGANGRNVGDASB-DLVHKMSUSA-N	555.693	3.699	30	50	KHEA	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)NC[C@@H](CC(=O)O)c1ccccc1	1857525768	BLTRAGANRRZXTM-YKJJZVOBSA-N	722.876	3.628	30	50	KHEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1ccnc1	253499213	YSGDYEWVBINIQR-OSUJFPPTSA-N	553.700	3.545	30	50	KHEA	biogenic
CCC[C@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533396	JLJKKFQQVJVIEC-MTFNLGKMSA-N	573.731	3.516	30	50	KHEA	biogenic
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	253498758	QAIUZRCRFCOFHM-NNHYRFDRSA-N	653.813	3.599	30	50	KHEA	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	16292587	XBGKNBBEOANGOQ-UHFFFAOYSA-N	523.611	3.762	30	50	KHEA	
CC1(C)C[C@H](/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)CCO1	118928683	NRDPILNQZQLTHU-ORAJQASESA-N	515.691	3.728	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCCn2ccnc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596455	SJNGNMFYPYNVRR-OERWEXPNSA-N	626.062	3.993	30	50	KHEA	biogenic
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	1772492187	QAIUZRCRFCOFHM-XJHHUBHQSA-N	653.813	3.599	30	50	KHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	79316817	MCIYOWPKJANFDO-VQTJNVASSA-N	525.645	3.792	30	50	KHEA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCc4ccc(O)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	253498757	QAIUZRCRFCOFHM-HIEIRRMWSA-N	653.813	3.599	30	50	KHEA	biogenic
COCc1nc([C@H](NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)c2ccccc2)n[nH]1	888089969	RXAQHQSCZJYEJW-YMNWLNOKSA-N	538.988	3.808	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97946369	TZKGTGOYNRMOQM-IECPXTFPSA-N	607.644	3.679	30	50	KHEA	
NN/C=N/CCC[C@H](NC(=O)CC1(CC(=O)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	1775953630	MYLQNAMKLQZBKP-HTOSQESHSA-N	896.066	3.503	30	50	KHEA	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531195	VTRDANCBYRZCRZ-AMDRVUGTSA-N	801.998	3.506	30	50	KHEA	biogenic
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC	10035002	NNVUSMNBJXSNKH-SFTDATJTSA-N	522.652	3.770	30	50	KHEA	
COc1ccc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc1[N+](=O)[O-]	245326048	ISAXJQFCGSJVSY-AREMUKBSSA-N	529.574	3.903	30	50	KHEA	
CN/N=C(\C(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	104162128	ZXGMRQJXRKBTQE-JXPPMIMOSA-N	511.804	3.742	30	50	KHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253501833	KGVHXRBFRXAPHI-XMQBOBTISA-N	555.716	3.560	30	50	KHEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](CO)NC(=O)c1ccccc1	12379144	PZMLPVUNFICNFG-IBGZPJMESA-N	520.640	3.782	30	50	KHEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)c1ccccc1	253506841	YMUSWRDMHRSIMU-KGWRPVTQSA-N	563.691	3.766	30	50	KHEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)COC[C@H](O)CO	100121156	JHSNLCCMZMGXLK-CYXNTTPDSA-N	506.721	3.899	30	50	KHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O	253506670	WRSJEUPOJZKNQH-XYUKVVHCSA-N	593.717	3.954	30	50	KHEA	
COC(=O)CCc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	824146434	PDUMECKEFQUOJM-BSKIJULFSA-N	505.523	3.786	30	50	KHEA	biogenic
C=CCc1ccccc1OCCOc1c(I)cc(/C=N/n2cnnc2)cc1OC	2965797	RQXAJLQVVPWGOW-DHRITJCHSA-N	504.328	3.960	30	50	KHEA	
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4	150584684	BGFXHQYUWCGGLL-QWIBJBKUSA-N	770.861	3.987	30	50	KHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2coc3ccccc3c2=O)=C(O)C1=O)c1coc2ccccc2c1=O	217949430	DRPHMXZLLGVTBW-ROUUACIJSA-N	600.532	3.669	30	50	KHEA	biogenic
Oc1c(I)cc(I)cc1/C=N/N1CCN(c2ccccc2)CC1	100460506	YLZYATGHAZKGKI-UDWIEESQSA-N	533.151	3.758	30	50	KHEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	250756440	LCMHOYGXUSEPPY-SGCOEHJQSA-N	515.562	3.666	30	50	KHEA	
Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC[C@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@@H]5CC[C@@H]2[C@@H]5[C@H]34)cc1	257356702	JTKBHKRNPFIMRJ-YWIRWFRESA-N	526.684	3.584	30	50	KHEA	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	2801859	IRDDXZIJZSVJLI-UHFFFAOYSA-N	539.042	3.644	30	50	KHEA	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1	118920388	LNGKSZJQAFXXSV-WFRWBHIKSA-N	553.696	3.988	30	50	KHEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	150439122	PKZLYIGHESPTFS-IZBTWGKQSA-N	660.486	3.705	30	50	KHEA	
CCC[C@H](NC(=O)[C@H](C)NC(=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(=O)O	1772491996	AOAPAYABMHKKSZ-KJNHVJBUSA-N	531.694	3.557	30	50	KHEA	
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	1134554	YBPWGMYPMJIFNA-HXUWFJFHSA-N	505.409	3.626	30	50	KHEA	
C=CCOc1cn(-c2ccccc2)nc1C(=O)N1CC[C@@H](NC(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)C1	1875294811	NRQABEGJXCYOJG-RCRUUEGKSA-N	549.672	3.971	30	50	KHEA	
O=C(/N=C(\NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1)OCc1ccccc1	150339518	VXTIDXYCZXQJKB-MHZLTWQESA-N	673.679	3.878	30	50	KHEA	
COc1cc([C@@H](CC(=O)NCc2nc(C)no2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596554	YXESCFKGRBDEDY-RZFDVBFWSA-N	628.034	3.988	30	50	KHEA	biogenic
Oc1c(I)cc(I)cc1/C=N/n1c(O)nnc1C1CCCCC1	1875329263	NIEIAHDDWKYUMG-QGMBQPNBSA-N	538.127	3.828	30	50	KHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	100752374	VVEVLHHZTDALNO-JDCXBEBJSA-N	532.599	3.838	30	50	KHEA